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authormr <mr@mrautenberg.de>2011-08-04 18:33:23 +0200
committermr <mr@mrautenberg.de>2011-08-04 18:33:23 +0200
commit878f522af1d1ac2f132c5b6adb0deacdbd19cfa8 (patch)
tree429ffb8e6c7d1cf5c2577bfecfa0b84540b1e820
parent4c57b6e63fec00a92fa292687302f24f672f3f50 (diff)
parent9acc6d8a01acbfd2d700edcc2077d1566b8ae44e (diff)
Merge branch 'release/v2.1.0'v2.1.0
Diffstat
-rw-r--r--.gitignore3
-rw-r--r--Rakefile4
-rw-r--r--algorithm.rb67
-rw-r--r--all.rb1
-rw-r--r--compound.rb23
-rw-r--r--data/CPDBAS_v5c_1547_29Apr2008part.sdf13553
-rw-r--r--data/ISSCAN-multi.csv59
-rw-r--r--data/hamster_carcinogenicity.csv170
-rw-r--r--data/hamster_carcinogenicity.sdf2805
-rw-r--r--data/hamster_carcinogenicity_with_errors.csv1
-rw-r--r--data/multicolumn.csv2
-rw-r--r--dataset.rb16
-rw-r--r--fminer.rb375
-rw-r--r--lazar.rb218
-rw-r--r--toxcreate.rb178
-rw-r--r--transform.rb55
-rw-r--r--validate-owl.rb6
-rw-r--r--validation.rb307
18 files changed, 17530 insertions, 313 deletions
diff --git a/.gitignore b/.gitignore
index 023a583..03b0f63 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1,3 +1,4 @@
.yardoc
-dump.rdb
+dump
+reference
bak
diff --git a/Rakefile b/Rakefile
index 49b72f8..be97237 100644
--- a/Rakefile
+++ b/Rakefile
@@ -21,17 +21,19 @@ end
task :setup do
@@subjectid = OpenTox::Authorization.authenticate(TEST_USER,TEST_PW)
@@classification_training_dataset = OpenTox::Dataset.create_from_csv_file("data/hamster_carcinogenicity.csv", @@subjectid)
+ @@multinomial_training_dataset = OpenTox::Dataset.create_from_csv_file("data/ISSCAN-multi.csv", @@subjectid)
@@regression_training_dataset = OpenTox::Dataset.create_from_csv_file("data/EPAFHM.csv", @@subjectid)
end
task :teardown do
@@classification_training_dataset.delete(@@subjectid)
+ @@multinomial_training_dataset.delete(@@subjectid)
@@regression_training_dataset.delete(@@subjectid)
OpenTox::Authorization.logout(@@subjectid)
end
#[:all, :feature, :dataset, :fminer, :lazar, :authorization, :validation].each do |t|
-[:all, :feature, :dataset, :fminer, :lazar, :authorization, :parser, :validation ].each do |t|
+[:all, :algorithm, :feature, :dataset, :fminer, :lazar, :authorization, :parser, :validation ].each do |t|
task :teardown => t
task t => :setup
end
diff --git a/algorithm.rb b/algorithm.rb
index 772979b..6cecfca 100644
--- a/algorithm.rb
+++ b/algorithm.rb
@@ -24,5 +24,72 @@ class AlgorithmTest < Test::Unit::TestCase
end
end
+ def test_p_sum_support
+ params = {}
+ params[:compound_features_hits] = { "c:c" => 10, "c:c:c" => 5, "O:N" => 2}
+ params[:training_compound] = "http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2"
+ params[:training_compound_features_hits] = {"c:c" => 6, "c:c:c" => 3, "O:O" => 2}
+ params[:weights] = { "c:c" => 0.95, "c:c:c" => 0.96, "O:N" => 0.97, "O:O" => 0.98}
+ params[:features] = (params[:compound_features_hits].keys + params[:training_compound_features_hits].keys).uniq
+ 2.times{
+ params[:mode] = "min"
+ assert_in_delta OpenTox::Algorithm.p_sum_support(params), 12.8762796504849, 0.00001
+ params[:mode] = "max"
+ assert_in_delta OpenTox::Algorithm.p_sum_support(params), 18.8034091184372, 0.00001
+ }
+ end
+
+ def test_tanimoto
+ params = {}
+ params[:training_compound] = "http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2"
+ weights = { "c:c" => 0.95, "c:c:c" => 0.96, "O:N" => 0.97, "O:O" => 0.98}
+ params[:compound_features_hits] = { "c:c" => 10, "c:c:c" => 5, "O:N" => 2}
+ features_a = params[:compound_features_hits].keys
+ params[:training_compound_features_hits] = {"c:c" => 6, "c:c:c" => 3, "O:O" => 2}
+ features_b = params[:training_compound_features_hits].keys
+ 2.times{
+ params[:nr_hits] = false
+ #test without weights
+ assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_b, nil, params), 0.5, 0.000001
+
+ #test with weights
+ assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_b, weights, params), 0.498056105472291, 0.000001
+
+ #test with weights and nr_hits true
+ params[:nr_hits] = true
+ assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_b, weights, params), 0.472823526091916, 0.000001
+ }
+
+ params[:training_compound_features_hits] = {"c:c" => 2, "O:N" => 2}
+ features_c = params[:training_compound_features_hits].keys
+ 2.times{
+ params[:nr_hits] = false
+ #test without weights
+ assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_c, nil, params), 0.666666666666667, 0.000001
+
+ #test with weights
+ assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_c, weights, params), 0.666545393630348, 0.000001
+
+ #test with weights and nr_hits true
+ params[:nr_hits] = true
+ assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_c, weights, params), 0.235749338271022, 0.000001
+ }
+ end
+=begin
+ def test_clustering
+ # Parameters
+ dataset_uri = @@classification_training_dataset.uri
+ query_compound = OpenTox::Compound.from_smiles("O1COc2cc(ccc12)C")
+
+ c = OpenTox::Algorithm::Similarity::StructuralClustering.new dataset_uri
+ cluster_datasets = Array.new
+ if c.trained?
+ c.get_clusters query_compound.uri
+ cluster_datasets = c.target_clusters_array
+ end
+ assert_equal cluster_datasets.size, 2
+
+ end
+=end
end
diff --git a/all.rb b/all.rb
index 1d3c570..c3ded9a 100644
--- a/all.rb
+++ b/all.rb
@@ -12,3 +12,4 @@ require './fminer.rb'
require './lazar.rb'
require './validation.rb'
require './toxcreate.rb'
+require './transform.rb'
diff --git a/compound.rb b/compound.rb
index ef87845..5165f31 100644
--- a/compound.rb
+++ b/compound.rb
@@ -4,26 +4,43 @@ require 'test/unit'
class CompoundTest < Test::Unit::TestCase
- def test_compound
-
+ def test_compound_from_smiles_0
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
#assert_equal "[Na+].F[B-](F)(F)F", c.smiles # still does not work on 64bit machines
+ end
+
+ def test_compound_from_smiles_1
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(CC(=O)C)C#N", c.to_smiles
+ end
+
+ def test_compound_from_name
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.to_smiles
+ end
+
+ def test_compound_from_smiles_2
c = OpenTox::Compound.from_smiles "N#[N+]C1=CC=CC=C1.F[B-](F)(F)F"
assert_equal "InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1", c.inchi
assert_equal "N#[N+]c1ccccc1.F[B-](F)(F)F", c.to_smiles
+ end
+
+ def test_compound_from_inchi
c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
assert_equal "c1ccccc1", c.to_smiles
+ end
+
+ def test_compound_ambit
c = OpenTox::Compound.new "http://apps.ideaconsult.net:8080/ambit2/compound/144036"
assert_equal "InChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3", c.inchi
assert_equal "CCC=C(CC)N(=O)=O", c.to_smiles
end
-
+ def test_match_hits
+ c = OpenTox::Compound.from_smiles "N=C=C1CCC(=F=FO)C1"
+ assert_equal ({"FF"=>2, "CC"=>10, "C"=>6, "C1CCCC1"=>10, "C=C"=>2}), c.match_hits(['CC','F=F','C','C=C','FF','C1CCCC1','OO'])
+ end
end
diff --git a/data/CPDBAS_v5c_1547_29Apr2008part.sdf b/data/CPDBAS_v5c_1547_29Apr2008part.sdf
new file mode 100644
index 0000000..d7eb740
--- /dev/null
+++ b/data/CPDBAS_v5c_1547_29Apr2008part.sdf
@@ -0,0 +1,13553 @@
+
+
+
+ 14 16 0 0 0 0 0 0 0 0 1 V2000
+ 7.3615 -3.7543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 -3.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 -1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0573 -1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9089 -1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9089 -3.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0573 -3.7543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6428 -3.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8624 -2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5374 -2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7803 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1054 -0.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6428 -1.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 14 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20001
+
+> <DSSTox_CID>
+1
+
+> <DSSTox_Generic_SID>
+20001
+
+> <DSSTox_FileID>
+1_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C11H9N3
+
+> <STRUCTURE_MolecularWeight>
+183.2122
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+A-alpha-C
+
+> <TestSubstance_CASRN>
+26148-68-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+blank
+
+> <STRUCTURE_ChemicalName_IUPAC>
+9H-pyrido[2,3-b]indol-2-amine
+
+> <STRUCTURE_SMILES>
+NC1C=CC2=C(N=1)NC3=CC=CC=C23
+
+> <STRUCTURE_Parent_SMILES>
+NC1C=CC2=C(N=1)NC3=CC=CC=C23
+
+> <STRUCTURE_InChI>
+InChI=1/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)/f/h13H,12H2
+
+> <STRUCTURE_InChIKey>
+FJTNLJLPLJDTRM-DXMPFREMCP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+blank
+
+> <TD50_Rat_mmol>
+blank
+
+> <ActivityScore_CPDBAS_Rat>
+blank
+
+> <TD50_Rat_Note>
+blank
+
+> <TargetSites_Rat_Male>
+blank
+
+> <TargetSites_Rat_Female>
+blank
+
+> <TargetSites_Rat_BothSexes>
+blank
+
+> <ActivityOutcome_CPDBAS_Rat>
+blank
+
+> <TD50_Mouse_mg>
+49.8
+
+> <TD50_Mouse_mmol>
+0.271815959854202
+
+> <ActivityScore_CPDBAS_Mouse>
+35
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver; vascular system
+
+> <TargetSites_Mouse_Female>
+liver; vascular system
+
+> <TargetSites_Mouse_BothSexes>
+blank
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <TD50_Hamster_mg>
+blank
+
+> <TD50_Hamster_mmol>
+blank
+
+> <ActivityScore_CPDBAS_Hamster>
+blank
+
+> <TD50_Hamster_Note>
+blank
+
+> <TargetSites_Hamster_Male>
+blank
+
+> <TargetSites_Hamster_Female>
+blank
+
+> <TargetSites_Hamster_BothSexes>
+blank
+
+> <ActivityOutcome_CPDBAS_Hamster>
+blank
+
+> <TD50_Dog_mg>
+blank
+
+> <TargetSites_Dog>
+blank
+
+> <TD50_Rhesus_mg>
+blank
+
+> <TargetSites_Rhesus>
+blank
+
+> <TD50_Cynomolgus_mg>
+blank
+
+> <TargetSites_Cynomolgus>
+blank
+
+> <TD50_Dog_Primates_Note>
+blank
+
+> <ActivityOutcome_CPDBAS_Dog_Primates>
+blank
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <Note_CPDBAS>
+blank
+
+> <NTP_TechnicalReport>
+blank
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/A-alpha-C.html
+
+$$$$
+
+
+
+ 11 10 0 0 0 0 0 0 0 0 2 V2000
+ 3.4800 -1.1526 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4800 -2.4613 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3349 -3.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3349 -0.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1749 -2.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1749 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1344 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8110 -1.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3349 -4.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4359 -2.2159 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 4 1 0 0 0 0
+ 1 7 2 0 0 0 0
+ 1 8 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 9 2 0 0 0 0
+ 3 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 6 10 1 0 0 0 0
+M CHG 2 2 -1 11 1
+M END
+> <DSSTox_RID>
+40770
+
+> <DSSTox_CID>
+10606
+
+> <DSSTox_Generic_SID>
+30606
+
+> <DSSTox_FileID>
+2_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H4KNO4S
+
+> <STRUCTURE_MolecularWeight>
+201.2422
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+salt K
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acesulfame-K
+
+> <TestSubstance_CASRN>
+55589-62-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [33665-90-6]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+potassium 6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide
+
+> <STRUCTURE_SMILES>
+O=S([N-]C1=O)(OC(C)=C1)=O.[K+]
+
+> <STRUCTURE_Parent_SMILES>
+O=S(NC1=O)(OC(C)=C1)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1/fC4H4NO4S.K/q-1;m
+
+> <STRUCTURE_InChIKey>
+WBZFUFAFFUEMEI-COHKJUPYCC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+Mouse added v5a; chemical added v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACESULFAME-K.html
+
+$$$$
+
+
+
+ 3 2 0 0 0 0 0 0 0 0 1 V2000
+ 2.3030 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1515 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20002
+
+> <DSSTox_CID>
+2
+
+> <DSSTox_Generic_SID>
+39224
+
+> <DSSTox_FileID>
+3_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H4O
+
+> <STRUCTURE_MolecularWeight>
+44.0526
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetaldehyde
+
+> <TestSubstance_CASRN>
+75-07-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acetaldehyde
+
+> <STRUCTURE_SMILES>
+CC=O
+
+> <STRUCTURE_Parent_SMILES>
+CC=O
+
+> <STRUCTURE_InChI>
+InChI=1/C2H4O/c1-2-3/h2H,1H3
+
+> <STRUCTURE_InChIKey>
+IKHGUXGNUITLKF-UHFFFAOYAB
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; hamster
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+153
+
+> <TD50_Rat_mmol>
+3.4731207692622
+
+> <ActivityScore_CPDBAS_Rat>
+20
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+nasal cavity
+
+> <TargetSites_Rat_Female>
+nasal cavity
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Hamster_mg>
+565
+
+> <TD50_Hamster_mmol>
+12.8255766969486
+
+> <ActivityScore_CPDBAS_Hamster>
+1
+
+> <TD50_Hamster_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Hamster_Male>
+nasal cavity; oral cavity
+
+> <TargetSites_Hamster_Female>
+oral cavity
+
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETALDEHYDE.html
+
+$$$$
+
+
+
+ 7 6 0 0 0 0 0 0 0 0 1 V2000
+ 5.7637 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6110 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4582 -1.9942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3055 -1.3314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3055 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1527 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20003
+
+> <DSSTox_CID>
+3
+
+> <DSSTox_Generic_SID>
+39225
+
+> <DSSTox_FileID>
+4_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H8N2O
+
+> <STRUCTURE_MolecularWeight>
+100.12
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetaldehyde methylformylhydrazone
+
+> <TestSubstance_CASRN>
+16568-02-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N'-[(1E)-ethylidene]-N-methylformic hydrazide
+
+> <STRUCTURE_SMILES>
+CC=NN(C)C=O
+
+> <STRUCTURE_Parent_SMILES>
+CC=NN(C)C=O
+
+> <STRUCTURE_InChI>
+InChI=1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+
+
+> <STRUCTURE_InChIKey>
+IMAGWKUTFZRWSB-HWKANZROBR
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Mouse_mg>
+2.51
+
+> <TD50_Mouse_mmol>
+2.50699161006792E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+46
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+lung; preputial gland
+
+> <TargetSites_Mouse_Female>
+clitoral gland; lung; stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETALDEHYDE%20METHYLFORMYLHYDRAZONE.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3061 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20004
+
+> <DSSTox_CID>
+4
+
+> <DSSTox_Generic_SID>
+20004
+
+> <DSSTox_FileID>
+5_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H5NO
+
+> <STRUCTURE_MolecularWeight>
+59.0672
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetaldoxime
+
+> <TestSubstance_CASRN>
+107-29-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(1E)-acetaldehyde oxime
+
+> <STRUCTURE_SMILES>
+CC=NO
+
+> <STRUCTURE_Parent_SMILES>
+CC=NO
+
+> <STRUCTURE_InChI>
+InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+
+
+> <STRUCTURE_InChIKey>
+FZENGILVLUJGJX-NSCUHMNNBP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETALDOXIME.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 1.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3292 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9950 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20005
+
+> <DSSTox_CID>
+5
+
+> <DSSTox_Generic_SID>
+20005
+
+> <DSSTox_FileID>
+6_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H5NO
+
+> <STRUCTURE_MolecularWeight>
+59.0672
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetamide
+
+> <TestSubstance_CASRN>
+60-35-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acetamide
+
+> <STRUCTURE_SMILES>
+CC(=O)N
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)N
+
+> <STRUCTURE_InChI>
+InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2
+
+> <STRUCTURE_InChIKey>
+DLFVBJFMPXGRIB-ZZOWFUDICC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+180
+
+> <TD50_Rat_mmol>
+3.04737654739009
+
+> <ActivityScore_CPDBAS_Rat>
+21
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+liver
+
+> <TargetSites_Rat_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+3010
+
+> <TD50_Mouse_mmol>
+50.9589078202454
+
+> <ActivityScore_CPDBAS_Mouse>
+9
+
+> <TargetSites_Mouse_Male>
+hematopoietic system
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETAMIDE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 3.8512 -1.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9346 -2.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5407 -0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1522 -2.2102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6410 -2.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2397 -0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0983 -1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2936 -1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3919 -1.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 3 6 2 0 0 0 0
+ 4 7 1 0 0 0 0
+ 5 8 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20006
+
+> <DSSTox_CID>
+6
+
+> <DSSTox_Generic_SID>
+20006
+
+> <DSSTox_FileID>
+7_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H9NO2
+
+> <STRUCTURE_MolecularWeight>
+151.1626
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetaminophen
+
+> <TestSubstance_CASRN>
+103-90-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-(4-hydroxyphenyl)acetamide
+
+> <STRUCTURE_SMILES>
+C1(=CC=C(C=C1)O)NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+C1(=CC=C(C=C1)O)NC(C)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H
+
+> <STRUCTURE_InChIKey>
+RZVAJINKPMORJF-BGGKNDAXCW
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+495
+
+> <TD50_Rat_mmol>
+3.27461951567385
+
+> <ActivityScore_CPDBAS_Rat>
+20
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+liver; urinary bladder
+
+> <TargetSites_Rat_Female>
+liver; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+1620
+
+> <TD50_Mouse_mmol>
+10.7169365967508
+
+> <ActivityScore_CPDBAS_Mouse>
+17
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 394; final call in CPDB differs due to additional data
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETAMINOPHEN.html
+
+$$$$
+
+
+
+ 22 23 0 0 0 0 0 0 0 0 1 V2000
+ 5.1434 -4.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9933 -3.4609 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8432 -2.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3224 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9913 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3311 -5.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9913 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3224 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9933 -5.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3311 -8.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9913 -9.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -8.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6642 -2.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9953 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6555 -3.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6555 -1.1501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9866 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9780 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6489 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9780 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6575 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 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
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20007
+
+> <DSSTox_CID>
+7
+
+> <DSSTox_Generic_SID>
+20007
+
+> <DSSTox_FileID>
+8_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H20N2O4S
+
+> <STRUCTURE_MolecularWeight>
+324.3953
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetohexamide
+
+> <TestSubstance_CASRN>
+968-81-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-acetyl-N-[(cyclohexylamino)carbonyl]benzenesulfonamide
+
+> <STRUCTURE_SMILES>
+O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2
+
+> <STRUCTURE_Parent_SMILES>
+O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2
+
+> <STRUCTURE_InChI>
+InChI=1/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)/f/h16-17H
+
+> <STRUCTURE_InChIKey>
+VGZSUPCWNCWDAN-XQMQJMAZCC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 050
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETOHEXAMIDE.html
+
+$$$$
+
+
+
+ 18 19 0 0 0 0 0 0 0 0 2 V2000
+ 11.1272 -2.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1272 -0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2816 -2.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9727 -2.7511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8182 -2.0879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6760 -2.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5286 -4.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2268 -4.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5636 -3.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4601 -2.2107 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2372 -3.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3529 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1370 -3.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2721 -2.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5740 -1.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2896 -1.2896 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6335 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 10 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 15 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+M CHG 2 16 1 18 -1
+M END
+> <DSSTox_RID>
+20008
+
+> <DSSTox_CID>
+8
+
+> <DSSTox_Generic_SID>
+20008
+
+> <DSSTox_FileID>
+9_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H10N4O3S
+
+> <STRUCTURE_MolecularWeight>
+266.274
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetone[4-(5-nitro-2-furyl)-2-thiazolyl] hydrazone
+
+> <TestSubstance_CASRN>
+18523-69-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+propan-2-one [5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]hydrazone
+
+> <STRUCTURE_SMILES>
+C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C10H10N4O3S/c1-6(2)12-13-10-11-5-8(18-10)7-3-4-9(17-7)14(15)16/h3-5H,1-2H3,(H,11,13)/f/h13H
+
+> <STRUCTURE_InChIKey>
+CUWVNOSSZYUJAE-NDKGDYFDCK
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+6.05
+
+> <TD50_Rat_mmol>
+2.27209566086062E-02
+
+> <ActivityScore_CPDBAS_Rat>
+43
+
+> <TargetSites_Rat_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETONE[4-(5-NITRO-2-FURYL)-2-THIAZOLYL]HYDRAZONE.html
+
+$$$$
+
+
+
+ 3 2 0 0 0 0 0 0 0 0 1 V2000
+ 2.6600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 3 0 0 0 0
+M END
+> <DSSTox_RID>
+20009
+
+> <DSSTox_CID>
+9
+
+> <DSSTox_Generic_SID>
+20009
+
+> <DSSTox_FileID>
+10_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H3N
+
+> <STRUCTURE_MolecularWeight>
+41.0519
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetonitrile
+
+> <TestSubstance_CASRN>
+75-05-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acetonitrile
+
+> <STRUCTURE_SMILES>
+CC#N
+
+> <STRUCTURE_Parent_SMILES>
+CC#N
+
+> <STRUCTURE_InChI>
+InChI=1/C2H3N/c1-2-3/h1H3
+
+> <STRUCTURE_InChIKey>
+WEVYAHXRMPXWCK-UHFFFAOYAJ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 447
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETONITRILE.html
+
+$$$$
+
+
+
+ 5 4 0 0 0 0 0 0 0 0 1 V2000
+ 3.4567 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1511 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 5 1 0 0 0 0
+ 3 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20010
+
+> <DSSTox_CID>
+10
+
+> <DSSTox_Generic_SID>
+20010
+
+> <DSSTox_FileID>
+11_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H7NO
+
+> <STRUCTURE_MolecularWeight>
+73.0938
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetoxime
+
+> <TestSubstance_CASRN>
+127-06-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+propan-2-one oxime
+
+> <STRUCTURE_SMILES>
+CC(=NO)C
+
+> <STRUCTURE_Parent_SMILES>
+CC(=NO)C
+
+> <STRUCTURE_InChI>
+InChI=1/C3H7NO/c1-3(2)4-5/h5H,1-2H3
+
+> <STRUCTURE_InChIKey>
+PXAJQJMDEXJWFB-UHFFFAOYAK
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+12.1
+
+> <TD50_Rat_mmol>
+0.165540716175654
+
+> <ActivityScore_CPDBAS_Rat>
+34
+
+> <TargetSites_Rat_Male>
+liver
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETOXIME.html
+
+$$$$
+
+
+
+ 16 17 0 0 0 0 0 0 0 0 1 V2000
+ 1.1551 -0.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9126 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9126 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1751 -2.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1751 -4.4054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9541 -3.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7575 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7575 -4.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4563 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6024 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6024 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4563 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3012 -2.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1551 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 15 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 7 11 2 0 0 0 0
+ 8 12 2 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20011
+
+> <DSSTox_CID>
+11
+
+> <DSSTox_Generic_SID>
+39226
+
+> <DSSTox_FileID>
+12_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H12O4
+
+> <STRUCTURE_MolecularWeight>
+220.2213
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1'-Acetoxysafrole
+
+> <TestSubstance_CASRN>
+34627-78-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-(1,3-benzodioxol-5-yl)prop-2-en-1-yl acetate
+
+> <STRUCTURE_SMILES>
+O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C
+
+> <STRUCTURE_Parent_SMILES>
+O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C
+
+> <STRUCTURE_InChI>
+InChI=1/C12H12O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h3-6,10H,1,7H2,2H3
+
+> <STRUCTURE_InChIKey>
+TXUCQVJZBXYDKH-UHFFFAOYAY
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+25
+
+> <TD50_Rat_mmol>
+0.113522170652884
+
+> <ActivityScore_CPDBAS_Rat>
+35
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1'-ACETOXYSAFROLE.html
+
+$$$$
+
+
+
+ 13 13 0 0 0 0 0 0 0 0 1 V2000
+ 2.6636 -2.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9977 -1.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6659 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9953 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6526 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9844 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6503 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9844 -3.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6526 -3.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9820 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6479 -3.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 12 13 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20012
+
+> <DSSTox_CID>
+12
+
+> <DSSTox_Generic_SID>
+20012
+
+> <DSSTox_FileID>
+13_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H12N2O2
+
+> <STRUCTURE_MolecularWeight>
+180.206
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+N'-Acetyl-4-(hydroxymethyl) phenylhydrazine
+
+> <TestSubstance_CASRN>
+65734-38-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N'-[4-(hydroxymethyl)phenyl]acetohydrazide
+
+> <STRUCTURE_SMILES>
+N(NC(C)=O)C1=CC=C(C=C1)CO
+
+> <STRUCTURE_Parent_SMILES>
+N(NC(C)=O)C1=CC=C(C=C1)CO
+
+> <STRUCTURE_InChI>
+InChI=1/C9H12N2O2/c1-7(13)10-11-9-4-2-8(6-12)3-5-9/h2-5,11-12H,6H2,1H3,(H,10,13)/f/h10H
+
+> <STRUCTURE_InChIKey>
+UFFJUAYKLIGSJF-KZFATGLACR
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+241
+
+> <TD50_Mouse_mmol>
+1.33735835654751
+
+> <ActivityScore_CPDBAS_Mouse>
+27
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+lung; vascular system
+
+> <TargetSites_Mouse_Female>
+lung; vascular system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/N'-ACETYL-4-(HYDROXYMETHYL)PHENYLHYDRAZINE.html
+
+$$$$
+
+
+
+ 13 13 0 0 0 0 0 0 0 0 1 V2000
+ 3.4560 -1.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 -3.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6000 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7520 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9040 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0560 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0560 -3.3271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9040 -3.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7520 -3.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 13 2 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20013
+
+> <DSSTox_CID>
+13
+
+> <DSSTox_Generic_SID>
+20013
+
+> <DSSTox_FileID>
+14_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H9N3O2
+
+> <STRUCTURE_MolecularWeight>
+179.178
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Acetyl-2-isonicotinoylhydrazine
+
+> <TestSubstance_CASRN>
+1078-38-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N'-acetylpyridine-4-carbohydrazide
+
+> <STRUCTURE_SMILES>
+N(NC(C)=O)C(C1=CC=NC=C1)=O
+
+> <STRUCTURE_Parent_SMILES>
+N(NC(C)=O)C(C1=CC=NC=C1)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/f/h10-11H
+
+> <STRUCTURE_InChIKey>
+CVBGNAKQQUWBQV-PZWAIHAUCF
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+330
+
+> <TD50_Mouse_mmol>
+1.84174396410274
+
+> <ActivityScore_CPDBAS_Mouse>
+25
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+lung
+
+> <TargetSites_Mouse_Female>
+lung
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ACETYL-2-ISONICOTINOYLHYDRAZINE.html
+
+$$$$
+
+
+
+ 12 12 0 0 0 0 0 0 0 0 1 V2000
+ 1.9922 -4.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6563 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9922 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6563 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9922 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9905 -1.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6546 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9905 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9827 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6641 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20014
+
+> <DSSTox_CID>
+14
+
+> <DSSTox_Generic_SID>
+20014
+
+> <DSSTox_FileID>
+15_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H8O4
+
+> <STRUCTURE_MolecularWeight>
+168.1488
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Acetyl-6-methyl-2,4-pyrandione
+
+> <TestSubstance_CASRN>
+520-45-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+tautomers
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione
+
+> <STRUCTURE_SMILES>
+O=C1C(C(=O)OC(=C1)C)C(=O)C
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C(C(=O)OC(=C1)C)C(=O)C
+
+> <STRUCTURE_InChI>
+InChI=1/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
+
+> <STRUCTURE_InChIKey>
+PGRHXDWITVMQBC-UHFFFAOYAH
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-ACETYL-6-METHYL-2,4-PYRANDIONE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 3.9907 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6605 -2.3079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9953 -1.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6651 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6558 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9860 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6511 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9860 -3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6558 -3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 7 2 0 0 0 0
+ 1 11 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20015
+
+> <DSSTox_CID>
+15
+
+> <DSSTox_Generic_SID>
+20015
+
+> <DSSTox_FileID>
+16_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H10N2O
+
+> <STRUCTURE_MolecularWeight>
+150.1778
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Acetyl-2-phenylhydrazine
+
+> <TestSubstance_CASRN>
+114-83-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N'-phenylacetohydrazide
+
+> <STRUCTURE_SMILES>
+C1(NNC(C)=O)=CC=CC=C1
+
+> <STRUCTURE_Parent_SMILES>
+C1(NNC(C)=O)=CC=CC=C1
+
+> <STRUCTURE_InChI>
+InChI=1/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)/f/h9H
+
+> <STRUCTURE_InChIKey>
+UICBCXONCUFSOI-BGGKNDAXCP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Mouse_mg>
+51.2
+
+> <TD50_Mouse_mmol>
+0.34092921856626
+
+> <ActivityScore_CPDBAS_Mouse>
+34
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+vascular system
+
+> <TargetSites_Mouse_Female>
+vascular system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ACETYL-2-PHENYLHYDRAZINE.html
+
+$$$$
+
+
+
+ 16 17 0 0 0 0 0 0 0 0 1 V2000
+ 1.9954 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3269 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20016
+
+> <DSSTox_CID>
+16
+
+> <DSSTox_Generic_SID>
+39243
+
+> <DSSTox_FileID>
+17_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H13NO
+
+> <STRUCTURE_MolecularWeight>
+211.2628
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Acetylaminobiphenyl
+
+> <TestSubstance_CASRN>
+4075-79-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-biphenyl-4-ylacetamide
+
+> <STRUCTURE_SMILES>
+CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_InChI>
+InChI=1/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)/f/h15H
+
+> <STRUCTURE_InChIKey>
+SVLDILRDQOVJED-YAQRNVERCM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+1.18
+
+> <TD50_Rat_mmol>
+5.58546038393887E-03
+
+> <ActivityScore_CPDBAS_Rat>
+49
+
+> <TargetSites_Rat_Female>
+mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOBIPHENYL.html
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 8.3884 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.3505 -0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4326 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7328 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3955 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7293 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20017
+
+> <DSSTox_CID>
+17
+
+> <DSSTox_Generic_SID>
+20017
+
+> <DSSTox_FileID>
+18_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H13NO
+
+> <STRUCTURE_MolecularWeight>
+223.2738
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Acetylaminofluorene
+
+> <TestSubstance_CASRN>
+28314-03-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-9H-fluoren-1-ylacetamide
+
+> <STRUCTURE_SMILES>
+CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1
+
+> <STRUCTURE_InChI>
+InChI=1/C15H13NO/c1-10(17)16-15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15/h2-8H,9H2,1H3,(H,16,17)/f/h16H
+
+> <STRUCTURE_InChIKey>
+POECHIXSIXBYKI-WYUMXYHSCQ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 5.7640 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0213 -1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6035 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3017 -3.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1509 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1509 -1.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 13 2 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 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
+M END
+> <DSSTox_RID>
+20018
+
+> <DSSTox_CID>
+18
+
+> <DSSTox_Generic_SID>
+39227
+
+> <DSSTox_FileID>
+19_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H13NO
+
+> <STRUCTURE_MolecularWeight>
+223.2698
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Acetylaminofluorene
+
+> <TestSubstance_CASRN>
+53-96-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-9H-fluoren-2-ylacetamide
+
+> <STRUCTURE_SMILES>
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)/f/h16H
+
+> <STRUCTURE_InChIKey>
+CZIHNRWJTSTCEX-WYUMXYHSCF
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse; hamster; rhesus
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+1.22
+
+> <TD50_Rat_mmol>
+5.46424102140101E-03
+
+> <ActivityScore_CPDBAS_Rat>
+49
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+liver; mammary gland; skin
+
+> <TargetSites_Rat_Female>
+liver; mammary gland; skin
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+7.59
+
+> <TD50_Mouse_mmol>
+3.39947453708473E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+45
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Mouse_Male>
+liver; urinary bladder
+
+> <TargetSites_Mouse_Female>
+liver; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <TD50_Hamster_mg>
+17.4
+
+> <TD50_Hamster_mmol>
+7.79326178462112E-02
+
+> <ActivityScore_CPDBAS_Hamster>
+53
+
+> <TargetSites_Hamster_Male>
+liver
+
+> <TargetSites_Hamster_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+> <TargetSites_Rhesus>
+no positive results
+
+> <TD50_Dog_Primates_Note>
+no positive results for Rhesus
+
+> <ActivityOutcome_CPDBAS_Dog_Primates>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 2.3012 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0000 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.1542 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3012 -2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4553 -1.9929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4553 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6023 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 13 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
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+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 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
+M END
+> <DSSTox_RID>
+20019
+
+> <DSSTox_CID>
+19
+
+> <DSSTox_Generic_SID>
+20019
+
+> <DSSTox_FileID>
+20_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H13NO
+
+> <STRUCTURE_MolecularWeight>
+223.2698
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Acetylaminofluorene
+
+> <TestSubstance_CASRN>
+28322-02-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-9H-fluoren-4-ylacetamide
+
+> <STRUCTURE_SMILES>
+C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)/f/h16H
+
+> <STRUCTURE_InChIKey>
+PHPWISAFHNEMSR-WYUMXYHSCU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 14 14 0 0 0 0 0 0 0 0 1 V2000
+ 5.7595 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7595 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6224 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6224 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4853 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4853 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9335 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0891 -0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0891 -1.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3112 -2.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1556 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1556 -0.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 2 0 0 0 0
+ 1 7 1 0 0 0 0
+ 2 4 2 0 0 0 0
+ 3 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20020
+
+> <DSSTox_CID>
+20
+
+> <DSSTox_Generic_SID>
+20020
+
+> <DSSTox_FileID>
+21_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H11NO3
+
+> <STRUCTURE_MolecularWeight>
+193.1992
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Acetylaminophenylacetic acid
+
+> <TestSubstance_CASRN>
+18699-02-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+[4-(acetylamino)phenyl]acetic acid
+
+> <STRUCTURE_SMILES>
+O=C(O)Cc1ccc(cc1)NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+O=C(O)Cc1ccc(cc1)NC(C)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/f/h11,13H
+
+> <STRUCTURE_InChIKey>
+MROJXXOCABQVEF-KZZMUEETCP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <Note_CPDBAS>
+Rat added v2a; Mouse added v2a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOPHENYLACETIC%20ACID.html
+
+$$$$
+
+
+
+ 10 9 0 0 1 0 0 0 0 0 1 V2000
+ 2.3100 -1.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4651 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -3.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4651 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4651 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4651 -5.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6148 -1.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1710 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6148 -3.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 1 0 0 0
+ 1 9 1 0 0 0 0
+ 2 5 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 6 2 0 0 0 0
+ 4 10 1 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20021
+
+> <DSSTox_CID>
+21
+
+> <DSSTox_Generic_SID>
+20021
+
+> <DSSTox_FileID>
+22_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C5H9NO3S
+
+> <STRUCTURE_MolecularWeight>
+163.1949
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+N-acetylcysteine
+
+> <TestSubstance_CASRN>
+616-91-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-acetyl-L-cysteine
+
+> <STRUCTURE_SMILES>
+CC(=O)N[C@@H](CS)C(=O)O
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)N[C@@H](CS)C(=O)O
+
+> <STRUCTURE_InChI>
+InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H
+
+> <STRUCTURE_InChIKey>
+PWKSKIMOESPYIA-JVBVHTJODB
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <Note_CPDBAS>
+Rat added v2a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/N-ACETYLCYSTEINE.html
+
+$$$$
+
+
+
+ 24 25 0 0 0 0 0 0 0 0 2 V2000
+ 11.5157 -1.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3641 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2126 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2126 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0610 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9094 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9094 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0610 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7578 -1.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6063 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6063 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4547 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3031 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3031 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4547 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4547 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1516 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4837 -2.8444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8195 -5.1475 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -4.6523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3641 -3.9959 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 10.3641 -5.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5157 -3.3280 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 22 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 16 17 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
+ 22 23 2 0 0 0 0
+ 22 24 1 0 0 0 0
+M CHG 2 22 1 24 -1
+M END
+> <DSSTox_RID>
+20022
+
+> <DSSTox_CID>
+22
+
+> <DSSTox_Generic_SID>
+20022
+
+> <DSSTox_FileID>
+23_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H7ClF3NO5
+
+> <STRUCTURE_MolecularWeight>
+361.6573
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acifluorfen
+
+> <TestSubstance_CASRN>
+50594-66-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-{[2-chloro-4-(trifluoromethyl)phenyl]oxy}-2-nitrobenzoic acid
+
+> <STRUCTURE_SMILES>
+OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)/f/h20H
+
+> <STRUCTURE_InChIKey>
+NUFNQYOELLVIPL-UYBDAZJACV
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+141
+
+> <TD50_Mouse_mmol>
+0.389871848293951
+
+> <ActivityScore_CPDBAS_Mouse>
+33
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver; stomach
+
+> <TargetSites_Mouse_Female>
+liver; stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACIFLUORFEN.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20023
+
+> <DSSTox_CID>
+23
+
+> <DSSTox_Generic_SID>
+20023
+
+> <DSSTox_FileID>
+24_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H4O
+
+> <STRUCTURE_MolecularWeight>
+56.0633
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrolein
+
+> <TestSubstance_CASRN>
+107-02-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acrylaldehyde
+
+> <STRUCTURE_SMILES>
+C=CC=O
+
+> <STRUCTURE_Parent_SMILES>
+C=CC=O
+
+> <STRUCTURE_InChI>
+InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2
+
+> <STRUCTURE_InChIKey>
+HGINCPLSRVDWNT-UHFFFAOYAQ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACROLEIN.html
+
+$$$$
+
+
+
+ 9 8 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -0.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4560 -2.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6080 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6080 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20024
+
+> <DSSTox_CID>
+24
+
+> <DSSTox_Generic_SID>
+20024
+
+> <DSSTox_FileID>
+25_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H14O2
+
+> <STRUCTURE_MolecularWeight>
+130.1864
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrolein diethylacetal
+
+> <TestSubstance_CASRN>
+3054-95-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3,3-bis(ethyloxy)prop-1-ene
+
+> <STRUCTURE_SMILES>
+C=CC(OCC)OCC
+
+> <STRUCTURE_Parent_SMILES>
+C=CC(OCC)OCC
+
+> <STRUCTURE_InChI>
+InChI=1/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3
+
+> <STRUCTURE_InChIKey>
+MCIPQLOKVXSHTD-UHFFFAOYAI
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACROLEIN%20DIETHYLACETAL.html
+
+$$$$
+
+
+
+ 5 4 0 0 0 0 0 0 0 0 1 V2000
+ 4.6099 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3050 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1525 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20025
+
+> <DSSTox_CID>
+25
+
+> <DSSTox_Generic_SID>
+20025
+
+> <DSSTox_FileID>
+26_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H5NO
+
+> <STRUCTURE_MolecularWeight>
+71.0786
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrolein oxime
+
+> <TestSubstance_CASRN>
+5314-33-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(1E)-prop-2-enal oxime
+
+> <STRUCTURE_SMILES>
+C=C/C=N/O
+
+> <STRUCTURE_Parent_SMILES>
+C=C/C=N/O
+
+> <STRUCTURE_InChI>
+InChI=1/C3H5NO/c1-2-3-4-5/h2-3,5H,1H2/b4-3+
+
+> <STRUCTURE_InChIKey>
+KMNIXISXZFPRDC-ONEGZZNKBI
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACROLEIN%20OXIME.html
+
+$$$$
+
+
+
+ 24 27 0 0 0 0 0 0 0 0 1 V2000
+ 6.9100 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7600 -5.6730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4598 -5.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3001 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1501 -5.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3001 -3.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4598 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -3.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7600 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7600 -1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4598 -1.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7498 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4604 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4598 -7.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -7.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7600 -7.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9100 -7.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9100 -8.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7600 -9.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -8.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3001 -7.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 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 16 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 24 2 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20026
+
+> <DSSTox_CID>
+26
+
+> <DSSTox_Generic_SID>
+20026
+
+> <DSSTox_FileID>
+27_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C20H19NO3
+
+> <STRUCTURE_MolecularWeight>
+321.3698
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acronycine
+
+> <TestSubstance_CASRN>
+7008-42-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3,3,12-trimethyl-6-(methyloxy)-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one
+
+> <STRUCTURE_SMILES>
+CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O
+
+> <STRUCTURE_Parent_SMILES>
+CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3
+
+> <STRUCTURE_InChIKey>
+SMPZPKRDRQOOHT-UHFFFAOYAD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <TD50_Rat_mg>
+0.505
+
+> <TD50_Rat_mmol>
+1.57139843258452E-03
+
+> <ActivityScore_CPDBAS_Rat>
+55
+
+> <TD50_Rat_Note>
+positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+bone; peritoneal cavity
+
+> <TargetSites_Rat_Female>
+mammary gland; peritoneal cavity
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+NTP bioassay inadequate
+
+> <TargetSites_Mouse_Male>
+NTP bioassay inadequate
+
+> <TargetSites_Mouse_Female>
+NTP bioassay inadequate
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inconclusive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <NTP_TechnicalReport>
+TR 49
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACRONYCINE.html
+
+$$$$
+
+
+
+ 5 4 0 0 0 0 0 0 0 0 1 V2000
+ 3.4567 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20027
+
+> <DSSTox_CID>
+27
+
+> <DSSTox_Generic_SID>
+20027
+
+> <DSSTox_FileID>
+28_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H5NO
+
+> <STRUCTURE_MolecularWeight>
+71.0779
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrylamide
+
+> <TestSubstance_CASRN>
+79-06-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acrylamide
+
+> <STRUCTURE_SMILES>
+NC(=O)C=C
+
+> <STRUCTURE_Parent_SMILES>
+NC(=O)C=C
+
+> <STRUCTURE_InChI>
+InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2
+
+> <STRUCTURE_InChIKey>
+HRPVXLWXLXDGHG-LGEMBHMGCJ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+3.75
+
+> <TD50_Rat_mmol>
+0.052759015108775
+
+> <ActivityScore_CPDBAS_Rat>
+39
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+nervous system; peritoneal cavity; thyroid gland
+
+> <TargetSites_Rat_Female>
+clitoral gland; mammary gland; nervous system; oral cavity; thyroid gland; uterus
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <Note_CPDBAS>
+TD50_Rat modified v3a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACRYLAMIDE.html
+
+$$$$
+
+
+
+ 5 4 0 0 0 0 0 0 0 0 1 V2000
+ 3.4567 -1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20028
+
+> <DSSTox_CID>
+28
+
+> <DSSTox_Generic_SID>
+39229
+
+> <DSSTox_FileID>
+29_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H4O2
+
+> <STRUCTURE_MolecularWeight>
+72.0627
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrylic acid
+
+> <TestSubstance_CASRN>
+79-10-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acrylic acid
+
+> <STRUCTURE_SMILES>
+OC(=O)C=C
+
+> <STRUCTURE_Parent_SMILES>
+OC(=O)C=C
+
+> <STRUCTURE_InChI>
+InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H
+
+> <STRUCTURE_InChIKey>
+NIXOWILDQLNWCW-JLSKMEETCA
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACRYLIC%20ACID.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6652 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9956 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3260 -1.1508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 3 0 0 0 0
+M END
+> <DSSTox_RID>
+20029
+
+> <DSSTox_CID>
+29
+
+> <DSSTox_Generic_SID>
+20029
+
+> <DSSTox_FileID>
+30_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H3N
+
+> <STRUCTURE_MolecularWeight>
+53.0626
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrylonitrile
+
+> <TestSubstance_CASRN>
+107-13-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acrylonitrile
+
+> <STRUCTURE_SMILES>
+C=CC#N
+
+> <STRUCTURE_Parent_SMILES>
+C=CC#N
+
+> <STRUCTURE_InChI>
+InChI=1/C3H3N/c1-2-3-4/h2H,1H2
+
+> <STRUCTURE_InChIKey>
+NLHHRLWOUZZQLW-UHFFFAOYAG
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+16.9
+
+> <TD50_Rat_mmol>
+0.318491743714028
+
+> <ActivityScore_CPDBAS_Rat>
+31
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Rat_Male>
+ear Zymbals gland; nervous system; oral cavity; small intestine; stomach
+
+> <TargetSites_Rat_Female>
+ear Zymbals gland; mammary gland; nasal cavity; nervous system; oral cavity; small intestine; stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+6.32
+
+> <TD50_Mouse_mmol>
+0.119104604749861
+
+> <ActivityScore_CPDBAS_Mouse>
+39
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+harderian gland; stomach
+
+> <TargetSites_Mouse_Female>
+harderian gland; stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <Note_CPDBAS>
+Mouse added v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACRYLONITRILE.html
+
+$$$$
+
+
+
+ 93 99 0 0 1 0 0 0 0 0 1 V2000
+ 11.4975 -12.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4975 -14.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5218 -12.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4523 -12.3337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4523 -14.7168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5218 -14.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5218 -11.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5670 -12.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4279 -12.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4279 -14.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5670 -14.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5218 -15.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5670 -10.5359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.0312 -2.9893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6549 -1.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0661 -4.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0243 -6.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -5.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0695 -7.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0243 -9.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.1391 -11.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.6750 -3.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5879 -3.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 12.4800 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2505 -3.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.2505 -5.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3375 -1.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 2 0 0 0 0
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+ 54 57 2 0 0 0 0
+ 55 58 1 6 0 0 0
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+ 89 56 1 1 0 0 0
+ 59 60 1 0 0 0 0
+ 60 61 2 0 0 0 0
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+ 62 63 1 0 0 0 0
+ 62 64 1 0 0 0 0
+ 62 88 1 0 0 0 0
+ 63 65 1 0 0 0 0
+ 64 66 1 0 0 0 0
+ 64 67 1 1 0 0 0
+ 64 68 1 0 0 0 0
+ 65 66 1 0 0 0 0
+ 68 69 2 0 0 0 0
+ 68 70 1 0 0 0 0
+ 70 71 1 0 0 0 0
+ 70 72 1 0 0 0 0
+ 71 73 1 0 0 0 0
+ 73 74 2 0 0 0 0
+ 73 75 1 0 0 0 0
+ 75 76 1 0 0 0 0
+ 75 77 1 0 0 0 0
+ 77 78 1 6 0 0 0
+ 78 79 1 0 0 0 0
+ 78 80 1 0 0 0 0
+ 81 82 1 0 0 0 0
+ 81 83 2 0 0 0 0
+ 82 84 1 0 0 0 0
+ 84 85 1 0 0 0 0
+ 84 86 1 6 0 0 0
+ 85 87 1 0 0 0 0
+ 88 89 1 0 0 0 0
+ 88 90 2 0 0 0 0
+ 89 91 1 0 0 0 0
+ 91 92 1 0 0 0 0
+ 91 93 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20030
+
+> <DSSTox_CID>
+30
+
+> <DSSTox_Generic_SID>
+20030
+
+> <DSSTox_FileID>
+31_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C63H88N12O16
+
+> <STRUCTURE_MolecularWeight>
+1269.4436
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+representative component in mixture
+
+> <TestSubstance_ChemicalName>
+Actinomycin C
+
+> <TestSubstance_CASRN>
+8052-16-2
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture of actinomycin C1 [50-76-0] (10%), actinomycin C2 [2612-14-8] (45%), and actinomycin C3 [6156-47-4] (45%), structure shown C2, stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-4,6-dimethyl-3-oxo-N~9~-[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~1~-{(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6-(1-methylethyl)
+
+> <STRUCTURE_SMILES>
+O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N
+
+> <STRUCTURE_Parent_SMILES>
+O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N
+
+> <STRUCTURE_InChI>
+InChI=1/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,43+,44+,45-,46-,49-,50-/m0/s1/f/h66-69H
+
+> <STRUCTURE_InChIKey>
+QCXJFISCRQIYID-IFORFJDKDU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
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+
+$$$$
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+M END
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+
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+
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+
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+
+> <TestSubstance_Description>
+single chemical compound
+
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+stereochem
+
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+
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+
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+
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+
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+
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+
+> <TargetSites_Rat_Male>
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+
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+peritoneal cavity
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+active
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+TD50_Rat_Note modified v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACTINOMYCIN%20D.html
+
+$$$$
+
+
+
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+
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+
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+
+$$$$
+
+
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+
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+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Rat_Male>
+mammary gland
+
+> <TargetSites_Rat_Female>
+mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+131
+
+> <TD50_Mouse_mmol>
+0.527818024461747
+
+> <ActivityScore_CPDBAS_Mouse>
+31
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Mouse_Male>
+stomach
+
+> <TargetSites_Mouse_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <TD50_Hamster_mg>
+164
+
+> <TD50_Hamster_mmol>
+0.660779816883408
+
+> <ActivityScore_CPDBAS_Hamster>
+30
+
+> <TD50_Hamster_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Hamster_Male>
+esophagus; stomach
+
+> <TargetSites_Hamster_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <Note_CPDBAS>
+structure modified v5b
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AF-2.html
+
+$$$$
+
+
+
+ 25 29 0 0 1 0 0 0 0 0 1 V2000
+ 5.7454 -4.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 22 1 6 0 0 0
+ 19 20 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 24 25 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20034
+
+> <DSSTox_CID>
+34
+
+> <DSSTox_Generic_SID>
+20034
+
+> <DSSTox_FileID>
+35_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C17H14O6
+
+> <STRUCTURE_MolecularWeight>
+314.294
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aflatoxicol
+
+> <TestSubstance_CASRN>
+29611-03-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(1R,6aS,9aS)-1-hydroxy-4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one
+
+> <STRUCTURE_SMILES>
+O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC
+
+> <STRUCTURE_Parent_SMILES>
+O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC
+
+> <STRUCTURE_InChI>
+InChI=1/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9+,17-/m0/s1
+
+> <STRUCTURE_InChIKey>
+WYIWLDSPNDMZIT-BTKFHORUBM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+0.00247
+
+> <TD50_Rat_mmol>
+7.85888372033828E-06
+
+> <ActivityScore_CPDBAS_Rat>
+78
+
+> <TargetSites_Rat_Male>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AFLATOXICOL.html
+
+$$$$
+
+
+
+ 23 27 0 0 0 0 0 0 0 0 1 V2000
+ 5.4986 -3.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 22 23 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20035
+
+> <DSSTox_CID>
+35
+
+> <DSSTox_Generic_SID>
+20035
+
+> <DSSTox_FileID>
+36_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C17H12O6
+
+> <STRUCTURE_MolecularWeight>
+312.2736
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aflatoxin B1
+
+> <TestSubstance_CASRN>
+1162-65-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
+
+> <STRUCTURE_SMILES>
+C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC
+
+> <STRUCTURE_Parent_SMILES>
+C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC
+
+> <STRUCTURE_InChI>
+InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3
+
+> <STRUCTURE_InChIKey>
+OQIQSTLJSLGHID-UHFFFAOYAB
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse; rhesus; cynomolgus; tree shrew
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+0.0032
+
+> <TD50_Rat_mmol>
+1.02474240537785E-05
+
+> <ActivityScore_CPDBAS_Rat>
+77
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Rat_Male>
+kidney; large intestine; liver
+
+> <TargetSites_Rat_Female>
+large intestine; liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <TD50_Rhesus_mg>
+0.0082
+
+> <TargetSites_Rhesus>
+gall bladder; liver; vascular system
+
+> <TD50_Cynomolgus_mg>
+0.0201
+
+> <TargetSites_Cynomolgus>
+gall bladder; liver; vascular system
+
+> <TD50_Dog_Primates_Note>
+Tree Shrew (TD50=0.0269; Target Sites=liver)
+
+> <ActivityOutcome_CPDBAS_Dog_Primates>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <Note_CPDBAS>
+TD50_Rat_Note modified v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AFLATOXIN%20B1.html
+
+$$$$
+
+
+
+ 24 28 0 0 0 0 0 0 0 0 1 V2000
+ 6.7674 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7674 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 18 19 2 0 0 0 0
+ 21 23 1 0 0 0 0
+ 22 24 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20036
+
+> <DSSTox_CID>
+36
+
+> <DSSTox_Generic_SID>
+20036
+
+> <DSSTox_FileID>
+37_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C17H12O7
+
+> <STRUCTURE_MolecularWeight>
+328.273
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+representative component in mixture
+
+> <TestSubstance_ChemicalName>
+Aflatoxin, crude
+
+> <TestSubstance_CASRN>
+1402-68-2
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture of aflatoxins, structure shown G1 [1165-39-5]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-(methyloxy)-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione
+
+> <STRUCTURE_SMILES>
+O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1
+
+> <STRUCTURE_InChI>
+InChI=1/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3
+
+> <STRUCTURE_InChIKey>
+XWIYFDMXXLINPU-UHFFFAOYAD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <TD50_Rat_mg>
+0.00299
+
+> <ActivityScore_CPDBAS_Rat>
+50
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active
+
+> <TargetSites_Rat_Male>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+0.343
+
+> <ActivityScore_CPDBAS_Mouse>
+50
+
+> <TargetSites_Mouse_Male>
+hematopoietic system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multispecies active
+
+> <Note_CPDBAS>
+TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AFLATOXIN,%20CRUDE.html
+
+$$$$
+
+
+
+ 0 0 0 0 0 0 0 0 0 0 1 V2000
+M END
+> <DSSTox_RID>
+20037
+
+> <DSSTox_Generic_SID>
+20037
+
+> <DSSTox_FileID>
+38_CPDBAS_v5c
+
+> <STRUCTURE_ChemicalType>
+no structure
+
+> <STRUCTURE_Shown>
+no structure
+
+> <TestSubstance_ChemicalName>
+Agar
+
+> <TestSubstance_CASRN>
+9002-18-0
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <STRUCTURE_InChI>
+InChI=1//
+
+> <STRUCTURE_InChIKey>
+MOSFIJXAXDLOML-UHFFFAOYAM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 230
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AGAR.html
+
+$$$$
+
+
+
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+ 5 12 2 0 0 0 0
+ 8 12 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20038
+
+> <DSSTox_CID>
+38
+
+> <DSSTox_Generic_SID>
+20038
+
+> <DSSTox_FileID>
+39_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C11H11ClO3
+
+> <STRUCTURE_MolecularWeight>
+226.6562
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Alclofenac
+
+> <TestSubstance_CASRN>
+22131-79-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid
+
+> <STRUCTURE_SMILES>
+C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl
+
+> <STRUCTURE_Parent_SMILES>
+C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl
+
+> <STRUCTURE_InChI>
+InChI=1/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)/f/h13H
+
+> <STRUCTURE_InChIKey>
+ARHWPKZXBHOEEE-NDKGDYFDCL
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+Rat added v2a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALCLOFENAC.html
+
+$$$$
+
+
+
+ 12 11 0 0 0 0 0 0 0 0 1 V2000
+ 0.8456 -0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9938 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1497 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2978 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4537 -1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6019 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6019 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7578 -1.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7578 -3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3343 -2.4825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6609 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20039
+
+> <DSSTox_CID>
+39
+
+> <DSSTox_Generic_SID>
+39223
+
+> <DSSTox_FileID>
+40_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H14N2O2S
+
+> <STRUCTURE_MolecularWeight>
+190.2633
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aldicarb
+
+> <TestSubstance_CASRN>
+116-06-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime
+
+> <STRUCTURE_SMILES>
+CC(C=NOC(=O)NC)(SC)C
+
+> <STRUCTURE_Parent_SMILES>
+CC(C=NOC(=O)NC)(SC)C
+
+> <STRUCTURE_InChI>
+InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H
+
+> <STRUCTURE_InChIKey>
+QGLZXHRNAYXIBU-RVKZGWQMDN
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 136
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALDICARB.html
+
+$$$$
+
+
+
+ 18 21 0 0 0 0 0 0 0 0 1 V2000
+ 4.3850 -2.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2104 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1821 -0.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1845 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3567 -1.7958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5400 -3.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9188 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8869 -3.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3887 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0615 -0.3260 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6126 -4.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1501 -2.7798 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3653 -3.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6052 -4.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7073 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2657 -4.4404 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5449 -5.2337 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 11 2 0 0 0 0
+ 4 12 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 15 18 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20040
+
+> <DSSTox_CID>
+40
+
+> <DSSTox_Generic_SID>
+20040
+
+> <DSSTox_FileID>
+41_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H8Cl6
+
+> <STRUCTURE_MolecularWeight>
+364.9099
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aldrin
+
+> <TestSubstance_CASRN>
+309-00-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene
+
+> <STRUCTURE_SMILES>
+ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2
+
+> <STRUCTURE_Parent_SMILES>
+ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2
+
+> <STRUCTURE_InChI>
+InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2
+
+> <STRUCTURE_InChIKey>
+QBYJBZPUGVGKQQ-UHFFFAOYAT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <TD50_Mouse_mg>
+1.27
+
+> <TD50_Mouse_mmol>
+3.48031116722237E-03
+
+> <ActivityScore_CPDBAS_Mouse>
+56
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_BothSexes>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 21; final call in CPDB differs due to additional data
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALDRIN.html
+
+$$$$
+
+
+
+ 23 22 0 0 0 0 0 0 0 0 2 V2000
+ 13.2448 -7.3111 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 12.6753 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6753 -3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5230 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5230 -4.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3707 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3707 -3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5230 -5.9867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8475 -5.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1853 -5.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5230 -7.3111 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.9138 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7615 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1523 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3046 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4569 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6092 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0661 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2184 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3707 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5230 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6753 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 2 0 0 0 0
+ 3 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 22 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 19 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 1 0 0 0 0
+M CHG 2 1 1 11 -1
+M END
+> <DSSTox_RID>
+20041
+
+> <DSSTox_CID>
+41
+
+> <DSSTox_Generic_SID>
+20041
+
+> <DSSTox_FileID>
+42_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C18H29NaO3S
+
+> <STRUCTURE_MolecularWeight>
+348.4758
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+salt Na
+
+> <STRUCTURE_Shown>
+representative isomer in mixture
+
+> <TestSubstance_ChemicalName>
+Alkylbenzenesulfonate, linear
+
+> <TestSubstance_CASRN>
+42615-29-2
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture of C10-13 alkylbenzenesulfonates average 11.6; with phenyl attachment varying in apprpx equal amounts between C-2,3,4,5 or 6; structure shown C12 attached at C2
+
+> <STRUCTURE_ChemicalName_IUPAC>
+sodium 4-(dodecan-2-yl)benzenesulfonate
+
+> <STRUCTURE_SMILES>
+O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)([O-])=O.[Na+]
+
+> <STRUCTURE_Parent_SMILES>
+O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)(O)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1/fC18H29O3S.Na/q-1;m
+
+> <STRUCTURE_InChIKey>
+GHRHULTYHYEOQB-MFZBKVKLCJ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+structure modified v5b
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALKYLBENZENESULFONATE,%20LINEAR.html
+
+$$$$
+
+
+
+ 14 13 0 0 0 0 0 0 0 0 2 V2000
+ 0.0000 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1547 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3093 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4640 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6186 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7733 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9152 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0699 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2245 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3792 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5338 -1.1547 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 12.2063 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8740 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6885 -1.8271 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 14 1 0 0 0 0
+M CHG 2 11 1 14 -1
+M END
+> <DSSTox_RID>
+20042
+
+> <DSSTox_CID>
+42
+
+> <DSSTox_Generic_SID>
+20042
+
+> <DSSTox_FileID>
+43_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H27NO
+
+> <STRUCTURE_MolecularWeight>
+201.3489
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+representative isomer in mixture
+
+> <TestSubstance_ChemicalName>
+Alkyldimethylamine oxides, commercial grade
+
+> <TestSubstance_CASRN>
+NOCAS
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture, C10-16 [70592-80-2], C12-18 [68955-55-5], C12-16 [68439-70-3], C14-18 [68390-99-8], structure shown C-12
+
+> <STRUCTURE_ChemicalName_IUPAC>
+decyl(dimethyl)amine oxide
+
+> <STRUCTURE_SMILES>
+[O-][N+](C)(C)CCCCCCCCCC
+
+> <STRUCTURE_Parent_SMILES>
+[O-][N+](C)(C)CCCCCCCCCC
+
+> <STRUCTURE_InChI>
+InChI=1/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
+
+> <STRUCTURE_InChIKey>
+ZRKZFNZPJKEWPC-UHFFFAOYAU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALKYLDIMETHYLAMINE%20OXIDES,%20COMMERCIAL%20GRADE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 4.2744 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2901 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4278 -2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2095 -2.7532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3216 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9892 -0.6126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5773 -2.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7336 -2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7336 -0.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8831 -2.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20043
+
+> <DSSTox_CID>
+43
+
+> <DSSTox_Generic_SID>
+20043
+
+> <DSSTox_FileID>
+44_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H6N4O3
+
+> <STRUCTURE_MolecularWeight>
+158.1164
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allantoin
+
+> <TestSubstance_CASRN>
+97-59-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-(2,5-dioxoimidazolidin-4-yl)urea
+
+> <STRUCTURE_SMILES>
+O=C1C(NC(=O)N1)NC(=O)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C(NC(=O)N1)NC(=O)N
+
+> <STRUCTURE_InChI>
+InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2
+
+> <STRUCTURE_InChIKey>
+POJWUDADGALRAB-BANUENCFCI
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLANTOIN.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20044
+
+> <DSSTox_CID>
+44
+
+> <DSSTox_Generic_SID>
+20044
+
+> <DSSTox_FileID>
+45_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H6O
+
+> <STRUCTURE_MolecularWeight>
+58.0791
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl alcohol
+
+> <TestSubstance_CASRN>
+107-18-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+prop-2-en-1-ol
+
+> <STRUCTURE_SMILES>
+C=CCO
+
+> <STRUCTURE_Parent_SMILES>
+C=CCO
+
+> <STRUCTURE_InChI>
+InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2
+
+> <STRUCTURE_InChIKey>
+XXROGKLTLUQVRX-UHFFFAOYAC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+Mutagenicity_SAL_CPDB added v3a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20ALCOHOL.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -0.6638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20045
+
+> <DSSTox_CID>
+45
+
+> <DSSTox_Generic_SID>
+39231
+
+> <DSSTox_FileID>
+46_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H5Cl
+
+> <STRUCTURE_MolecularWeight>
+76.5248
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl chloride
+
+> <TestSubstance_CASRN>
+107-05-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-chloroprop-1-ene
+
+> <STRUCTURE_SMILES>
+C=CCCl
+
+> <STRUCTURE_Parent_SMILES>
+C=CCCl
+
+> <STRUCTURE_InChI>
+InChI=1/C3H5Cl/c1-2-3-4/h2H,1,3H2
+
+> <STRUCTURE_InChIKey>
+OSDWBNJEKMUWAV-UHFFFAOYAQ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+NTP bioassay inadequate
+
+> <TargetSites_Rat_Male>
+NTP bioassay inadequate
+
+> <TargetSites_Rat_Female>
+NTP bioassay inadequate
+
+> <ActivityOutcome_CPDBAS_Rat>
+inconclusive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <NTP_TechnicalReport>
+TR 73
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20CHLORIDE.html
+
+$$$$
+
+
+
+ 8 8 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1485 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3041 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4526 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6082 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7567 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4231 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0895 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 8 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20046
+
+> <DSSTox_CID>
+46
+
+> <DSSTox_Generic_SID>
+39232
+
+> <DSSTox_FileID>
+47_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H10O2
+
+> <STRUCTURE_MolecularWeight>
+114.1424
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl glycidyl ether
+
+> <TestSubstance_CASRN>
+106-92-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-[(allyloxy)methyl]oxirane
+
+> <STRUCTURE_SMILES>
+C=CCOCC1CO1
+
+> <STRUCTURE_Parent_SMILES>
+C=CCOCC1CO1
+
+> <STRUCTURE_InChI>
+InChI=1/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2
+
+> <STRUCTURE_InChIKey>
+LSWYGACWGAICNM-UHFFFAOYAR
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <TD50_Mouse_mg>
+182
+
+> <TD50_Mouse_mmol>
+1.59449950237598
+
+> <ActivityScore_CPDBAS_Mouse>
+26
+
+> <TargetSites_Mouse_Male>
+nasal cavity
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 376
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20GLYCIDYL%20ETHER.html
+
+$$$$
+
+
+
+ 6 5 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1525 -1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3050 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -1.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7624 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20047
+
+> <DSSTox_CID>
+47
+
+> <DSSTox_Generic_SID>
+20047
+
+> <DSSTox_FileID>
+48_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H5NS
+
+> <STRUCTURE_MolecularWeight>
+99.1542
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl isothiocyanate
+
+> <TestSubstance_CASRN>
+57-06-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-isothiocyanatoprop-1-ene
+
+> <STRUCTURE_SMILES>
+C=CCN=C=S
+
+> <STRUCTURE_Parent_SMILES>
+C=CCN=C=S
+
+> <STRUCTURE_InChI>
+InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
+
+> <STRUCTURE_InChIKey>
+ZOJBYZNEUISWFT-UHFFFAOYAS
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+96
+
+> <TD50_Rat_mmol>
+0.968188942072045
+
+> <ActivityScore_CPDBAS_Rat>
+26
+
+> <TargetSites_Rat_Male>
+urinary bladder
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 234
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20ISOTHIOCYANATE.html
+
+$$$$
+
+
+
+ 10 9 0 0 0 0 0 0 0 0 1 V2000
+ 4.6087 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6087 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7629 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9171 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9171 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0713 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4626 -1.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3084 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1542 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20048
+
+> <DSSTox_CID>
+48
+
+> <DSSTox_Generic_SID>
+39233
+
+> <DSSTox_FileID>
+49_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H14O2
+
+> <STRUCTURE_MolecularWeight>
+142.1956
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl isovalerate
+
+> <TestSubstance_CASRN>
+2835-39-4
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+allyl 3-methylbutanoate
+
+> <STRUCTURE_SMILES>
+O=C(CC(C)C)OCC=C
+
+> <STRUCTURE_Parent_SMILES>
+O=C(CC(C)C)OCC=C
+
+> <STRUCTURE_InChI>
+InChI=1/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3
+
+> <STRUCTURE_InChIKey>
+HOMAGVUCNZNWBC-UHFFFAOYAF
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+123
+
+> <TD50_Rat_mmol>
+0.865005668248525
+
+> <ActivityScore_CPDBAS_Rat>
+26
+
+> <TargetSites_Rat_Male>
+hematopoietic system
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+62.8
+
+> <TD50_Mouse_mmol>
+0.441645170455345
+
+> <ActivityScore_CPDBAS_Mouse>
+32
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+hematopoietic system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 253
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20ISOVALERATE.html
+
+$$$$
+
+
+
+ 9 8 0 0 0 0 0 0 0 0 1 V2000
+ 4.6080 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4560 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -1.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4560 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 -2.6588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6080 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 2 0 0 0 0
+ 7 8 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20049
+
+> <DSSTox_CID>
+49
+
+> <DSSTox_Generic_SID>
+20049
+
+> <DSSTox_FileID>
+50_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H7N3O2
+
+> <STRUCTURE_MolecularWeight>
+129.1182
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Allyl-1-nitrosourea
+
+> <TestSubstance_CASRN>
+760-56-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-nitroso-1-prop-2-en-1-ylurea
+
+> <STRUCTURE_SMILES>
+NC(=O)N(CC=C)N=O
+
+> <STRUCTURE_Parent_SMILES>
+NC(=O)N(CC=C)N=O
+
+> <STRUCTURE_InChI>
+InChI=1/C4H7N3O2/c1-2-3-7(6-9)4(5)8/h2H,1,3H2,(H2,5,8)/f/h5H2
+
+> <STRUCTURE_InChIKey>
+WBBDVRPSJSJSPC-GLFQYTTQCA
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+0.341
+
+> <TD50_Rat_mmol>
+2.64099096796579E-03
+
+> <ActivityScore_CPDBAS_Rat>
+52
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+large intestine; lung; stomach
+
+> <TargetSites_Rat_Female>
+mammary gland; stomach; uterus
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ALLYL-1-NITROSOUREA.html
+
+$$$$
+
+
+
+ 7 5 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1521 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3042 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4563 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6084 -0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5945 -1.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9263 -1.9954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 6 7 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20050
+
+> <DSSTox_CID>
+50
+
+> <DSSTox_Generic_SID>
+20050
+
+> <DSSTox_FileID>
+51_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H9ClN2
+
+> <STRUCTURE_MolecularWeight>
+108.5705
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allylhydrazine.HCl
+
+> <TestSubstance_CASRN>
+52207-83-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [7422-78-8]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+prop-2-en-1-ylhydrazine hydrochloride
+
+> <STRUCTURE_SMILES>
+C=CCNN.HCl
+
+> <STRUCTURE_Parent_SMILES>
+C=CCNN
+
+> <STRUCTURE_InChI>
+InChI=1/C3H8N2.ClH/c1-2-3-5-4;/h2,5H,1,3-4H2;1H
+
+> <STRUCTURE_InChIKey>
+PWGPATVPEGLIAN-UHFFFAOYAO
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+34.2
+
+> <TD50_Mouse_mmol>
+0.315002694101989
+
+> <ActivityScore_CPDBAS_Mouse>
+34
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+lung
+
+> <TargetSites_Mouse_Female>
+lung; vascular system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYLHYDRAZINE.HCl.html
+
+$$$$
+
+
+
+ 12 8 0 0 0 0 0 0 0 0 2 V2000
+ 5.3200 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3200 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3200 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9900 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.6500 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.3300 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3300 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3300 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.6600 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.3250 -3.9900 0.0000 Al 0 1 0 0 0 0 0 0 0 0 0 0
+ 1.9950 -3.9900 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 10 1 0 0 0 0
+M CHG 6 4 -1 5 -1 9 -1 10 -1 11 3 12 1
+M END
+> <DSSTox_RID>
+20051
+
+> <DSSTox_CID>
+51
+
+> <DSSTox_Generic_SID>
+39234
+
+> <DSSTox_FileID>
+52_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+AlKO8S2
+
+> <STRUCTURE_MolecularWeight>
+258.18674
+
+> <STRUCTURE_ChemicalType>
+inorganic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aluminum potassium sulfate
+
+> <TestSubstance_CASRN>
+10043-67-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+aluminum potassium sulfate
+
+> <STRUCTURE_SMILES>
+O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+]
+
+> <STRUCTURE_InChI>
+InChI=1/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4/fAl.K.2O4S/q2m;2*-2
+
+> <STRUCTURE_InChIKey>
+GRLPQNLYRHEGIJ-MHPHYJPNCZ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALUMINUM%20POTASSIUM%20SULFATE.html
+
+$$$$
+
+
+
+ 19 21 0 0 0 0 0 0 0 0 1 V2000
+ 3.4588 -5.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4588 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6036 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9095 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9095 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6036 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4588 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4588 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3059 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3059 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0624 -3.9909 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 -5.3212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 18 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 17 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20052
+
+> <DSSTox_CID>
+52
+
+> <DSSTox_Generic_SID>
+39235
+
+> <DSSTox_FileID>
+53_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H7Br2NO2
+
+> <STRUCTURE_MolecularWeight>
+381.0189
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Amino-2,4-dibromoanthraquinone
+
+> <TestSubstance_CASRN>
+81-49-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-amino-2,4-dibromo-9,10-anthraquinone
+
+> <STRUCTURE_SMILES>
+O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N
+
+> <STRUCTURE_InChI>
+InChI=1/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2
+
+> <STRUCTURE_InChIKey>
+ZINRVIQBCHAZMM-UHFFFAOYAC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+46
+
+> <TD50_Rat_mmol>
+0.120728919221592
+
+> <ActivityScore_CPDBAS_Rat>
+35
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+kidney; large intestine; liver; urinary bladder
+
+> <TargetSites_Rat_Female>
+kidney; large intestine; liver; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+477
+
+> <TD50_Mouse_mmol>
+1.25190640149347
+
+> <ActivityScore_CPDBAS_Mouse>
+27
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver; lung; stomach
+
+> <TargetSites_Mouse_Female>
+liver; lung; stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 383
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-AMINO-2,4-DIBROMOANTHRAQUINONE.html
+
+$$$$
+
+
+
+ 14 14 0 0 0 0 0 0 0 0 1 V2000
+ 5.9919 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3210 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9919 -2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3210 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9977 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3268 -2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9977 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9942 -2.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3326 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9942 -4.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3245 -2.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9861 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3187 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20053
+
+> <DSSTox_CID>
+53
+
+> <DSSTox_Generic_SID>
+20053
+
+> <DSSTox_FileID>
+54_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H14N2O2
+
+> <STRUCTURE_MolecularWeight>
+194.2304
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Amino-4-ethoxyacetanilide
+
+> <TestSubstance_CASRN>
+17026-81-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-[3-amino-4-(ethyloxy)phenyl]acetamide
+
+> <STRUCTURE_SMILES>
+NC1=C(C=CC(=C1)NC(=O)C)OCC
+
+> <STRUCTURE_Parent_SMILES>
+NC1=C(C=CC(=C1)NC(=O)C)OCC
+
+> <STRUCTURE_InChI>
+InChI=1/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)/f/h12H
+
+> <STRUCTURE_InChIKey>
+XTXFAVHDQCHWCS-XWKXFZRBCV
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <TD50_Mouse_mg>
+2070
+
+> <TD50_Mouse_mmol>
+10.6574460022736
+
+> <ActivityScore_CPDBAS_Mouse>
+17
+
+> <TargetSites_Mouse_Male>
+thyroid gland
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 112
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-4-ETHOXYACETANILIDE.html
+
+$$$$
+
+
+
+ 18 19 0 0 0 0 0 0 0 0 1 V2000
+ 3.6099 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1990 -6.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0854 -5.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4149 -5.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9548 -4.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2763 -4.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0579 -5.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5180 -6.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1965 -6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9637 -3.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8114 -3.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6591 -3.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6591 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8114 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9637 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8114 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3296 -3.8195 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 11 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 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
+ 17 18 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20054
+
+> <DSSTox_CID>
+54
+
+> <DSSTox_Generic_SID>
+20054
+
+> <DSSTox_FileID>
+55_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H15ClN2
+
+> <STRUCTURE_MolecularWeight>
+246.7353
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Amino-9-ethylcarbazole.HCl
+
+> <TestSubstance_CASRN>
+6109-97-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [132-32-1]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+9-ethyl-9H-carbazol-3-amine hydrochloride
+
+> <STRUCTURE_SMILES>
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)
+
+> <STRUCTURE_InChI>
+InChI=1/C14H14N2.ClH/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16;/h3-9H,2,15H2,1H3;1H
+
+> <STRUCTURE_InChIKey>
+UUYSTZWIFZYHRM-UHFFFAOYAB
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+57.2
+
+> <TD50_Rat_mmol>
+0.231827387487725
+
+> <ActivityScore_CPDBAS_Rat>
+32
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+ear Zymbals gland; liver; skin
+
+> <TargetSites_Rat_Female>
+ear Zymbals gland; liver; uterus
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+38.6
+
+> <TD50_Mouse_mmol>
+0.156442957290667
+
+> <ActivityScore_CPDBAS_Mouse>
+37
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 93
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE.HCl.html
+
+$$$$
+
+
+
+ 16 18 0 0 0 0 0 0 0 0 1 V2000
+ 2.8854 -1.7137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0066 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1011 -2.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6584 -3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9547 -3.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0066 -5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0312 -4.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3168 -1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6738 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6738 -5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2469 -3.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3934 -2.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3235 -4.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6145 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3475 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 4 2 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 6 10 2 0 0 0 0
+ 7 11 2 0 0 0 0
+ 8 13 2 0 0 0 0
+ 9 12 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20055
+
+> <DSSTox_CID>
+55
+
+> <DSSTox_Generic_SID>
+20055
+
+> <DSSTox_FileID>
+56_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H15N2
+
+> <STRUCTURE_MolecularWeight>
+210.2744
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+representative component in mixture
+
+> <TestSubstance_ChemicalName>
+3-Amino-9-ethylcarbazole mixture
+
+> <TestSubstance_CASRN>
+NOCAS
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture, structure shown 3-Amino-9-ethylcarbazole [132-32-1]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+9-ethyl-9H-carbazol-3-amine
+
+> <STRUCTURE_SMILES>
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)
+
+> <STRUCTURE_Parent_SMILES>
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)
+
+> <STRUCTURE_InChI>
+InChI=1/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3
+
+> <STRUCTURE_InChIKey>
+OXEUETBFKVCRNP-UHFFFAOYAV
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+26.4
+
+> <ActivityScore_CPDBAS_Rat>
+50
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active
+
+> <TargetSites_Rat_Male>
+ear Zymbals gland; liver; skin
+
+> <TargetSites_Rat_Female>
+ear Zymbals gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+38
+
+> <ActivityScore_CPDBAS_Mouse>
+50
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <Note_CPDBAS>
+TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture
+
+> <NTP_TechnicalReport>
+TR 93
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE%20MIXTURE.html
+
+$$$$
+
+
+
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+ 9.1405 -2.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 17 18 1 0 0 0 0
+ 19 20 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20056
+
+> <DSSTox_CID>
+56
+
+> <DSSTox_Generic_SID>
+39236
+
+> <DSSTox_FileID>
+57_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H14N8S3
+
+> <STRUCTURE_MolecularWeight>
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+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Amino-4-[2-[(2-guanidinothiazol-4-yl)methylthio], ethylamino]-1,2,5-thiadiazole
+
+> <TestSubstance_CASRN>
+78441-84-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+BL-6341
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-{4-[({2-[(4-amino-1,2,5-thiadiazol-3-yl)amino]ethyl}sulfanyl)methyl]-1,3-thiazol-2-yl}guanidine
+
+> <STRUCTURE_SMILES>
+N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1
+
+> <STRUCTURE_Parent_SMILES>
+N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1
+
+> <STRUCTURE_InChI>
+InChI=1/C9H14N8S3/c10-6-7(17-20-16-6)13-1-2-18-3-5-4-19-9(14-5)15-8(11)12/h4H,1-3H2,(H2,10,16)(H,13,17)(H4,11,12,14,15)/f/h11,13,15H,10,12H2
+
+> <STRUCTURE_InChIKey>
+MOMKQYRYLQUFMV-GVMYFUFNCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+4990
+
+> <TD50_Rat_mmol>
+15.1003416187506
+
+> <ActivityScore_CPDBAS_Rat>
+14
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+stomach
+
+> <TargetSites_Rat_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <Note_CPDBAS>
+Rat added v2a; CPDB lists HCl complex in some instances in tables but referenced study for this chemical does not specify HCl complex - parent is assumed correct
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-4-[2-[(2-GUANIDINOTHIAZOL-4-YL)METHYLTHIO].html
+
+$$$$
+
+
+
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+ 3.9902 -3.4555 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
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
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+
+> <DSSTox_CID>
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+
+> <DSSTox_Generic_SID>
+20057
+
+> <DSSTox_FileID>
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+
+> <STRUCTURE_Formula>
+C15H11NO2
+
+> <STRUCTURE_MolecularWeight>
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+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Amino-2-methylanthraquinone
+
+> <TestSubstance_CASRN>
+82-28-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+C.I. 60700
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-amino-2-methylanthracene-9,10-dione
+
+> <STRUCTURE_SMILES>
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N
+
+> <STRUCTURE_InChI>
+InChI=1/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3
+
+> <STRUCTURE_InChIKey>
+ZLCUIOWQYBYEBG-UHFFFAOYAP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+59.2
+
+> <TD50_Rat_mmol>
+0.249522345948402
+
+> <ActivityScore_CPDBAS_Rat>
+32
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+kidney; liver
+
+> <TargetSites_Rat_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+174
+
+> <TD50_Mouse_mmol>
+0.733393381672668
+
+> <ActivityScore_CPDBAS_Mouse>
+30
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 111
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-AMINO-2-METHYLANTHRAQUINONE.html
+
+$$$$
+
+
+
+ 14 15 0 0 0 0 0 0 0 0 2 V2000
+ 2.3652 -3.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 3 2 0 0 0 0
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+ 11 13 1 0 0 0 0
+M CHG 2 11 1 13 -1
+M END
+> <DSSTox_RID>
+20058
+
+> <DSSTox_CID>
+58
+
+> <DSSTox_Generic_SID>
+20058
+
+> <DSSTox_FileID>
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+
+> <STRUCTURE_Formula>
+C6H4N4O4
+
+> <STRUCTURE_MolecularWeight>
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+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole
+
+> <TestSubstance_CASRN>
+3775-55-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine
+
+> <STRUCTURE_SMILES>
+O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N
+
+> <STRUCTURE_Parent_SMILES>
+O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N
+
+> <STRUCTURE_InChI>
+InChI=1/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2
+
+> <STRUCTURE_InChIKey>
+VTWQUFUBSCXPOW-IAUQMDSZCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+3.67
+
+> <TD50_Rat_mmol>
+1.87128420065062E-02
+
+> <ActivityScore_CPDBAS_Rat>
+44
+
+> <TargetSites_Rat_Female>
+kidney; lung; mammary gland; stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOLE.html
+
+$$$$
+
+
+
+ 14 15 0 0 0 0 0 0 0 0 2 V2000
+ 8.4233 -3.5294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5389 -2.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.0698 -1.9626 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1877 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.9266 -3.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6713 -0.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8168 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 2 14 2 0 0 0 0
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+ 7 11 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 13 14 1 0 0 0 0
+M CHG 2 8 1 9 -1
+M END
+> <DSSTox_RID>
+20059
+
+> <DSSTox_CID>
+59
+
+> <DSSTox_Generic_SID>
+20059
+
+> <DSSTox_FileID>
+60_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H4N4O3S
+
+> <STRUCTURE_MolecularWeight>
+212.1826
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole
+
+> <TestSubstance_CASRN>
+712-68-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
+
+> <STRUCTURE_SMILES>
+NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1
+
+> <STRUCTURE_InChI>
+InChI=1/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2
+
+> <STRUCTURE_InChIKey>
+SXZZHGJWUBJKHH-IAUQMDSZCG
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+0.662
+
+> <TD50_Rat_mmol>
+3.11995422810353E-03
+
+> <ActivityScore_CPDBAS_Rat>
+52
+
+> <TargetSites_Rat_Female>
+kidney; lung; mammary gland; stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE.html
+
+$$$$
+
+
+
+ 14 15 0 0 0 0 0 0 0 0 2 V2000
+ 5.7002 -2.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4855 -1.6853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3207 -3.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3207 -2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5825 -1.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2442 -1.3147 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.7912 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.4471 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 2 0 0 0 0
+M CHG 2 12 1 13 -1
+M END
+> <DSSTox_RID>
+20060
+
+> <DSSTox_CID>
+60
+
+> <DSSTox_Generic_SID>
+39237
+
+> <DSSTox_FileID>
+61_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H5N3O3S
+
+> <STRUCTURE_MolecularWeight>
+211.1948
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-4-(5-nitro-2-furyl)thiazole
+
+> <TestSubstance_CASRN>
+38514-71-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-(5-nitrofuran-2-yl)-1,3-thiazol-2-amine
+
+> <STRUCTURE_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1
+
+> <STRUCTURE_InChI>
+InChI=1/C7H5N3O3S/c8-7-9-4(3-14-7)5-1-2-6(13-5)10(11)12/h1-3H,(H2,8,9)/f/h8H2
+
+> <STRUCTURE_InChIKey>
+ZAVLMIGIVYJYMU-FSHFIPFOCT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+5.85
+
+> <TD50_Rat_mmol>
+2.76995456327523E-02
+
+> <ActivityScore_CPDBAS_Rat>
+42
+
+> <TargetSites_Rat_Female>
+stomach; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+7.87
+
+> <TD50_Mouse_mmol>
+3.72641750649164E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+44
+
+> <TargetSites_Mouse_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-4-(5-NITRO-2-FURYL)THIAZOLE.html
+
+$$$$
+
+
+
+ 16 17 0 0 0 0 0 0 0 0 2 V2000
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+ 1.0586 -8.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+M CHG 2 14 1 16 -1
+M END
+> <DSSTox_RID>
+20061
+
+> <DSSTox_CID>
+61
+
+> <DSSTox_Generic_SID>
+20061
+
+> <DSSTox_FileID>
+62_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H6N4O4
+
+> <STRUCTURE_MolecularWeight>
+222.1598
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+trans-5-Amino-3[2-(5-nitro-2-furyl)vinyl]-1,2,4-oxadiazole
+
+> <TestSubstance_CASRN>
+28754-68-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine
+
+> <STRUCTURE_SMILES>
+NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1
+
+> <STRUCTURE_InChI>
+InChI=1/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)/b3-1+/f/h9H2
+
+> <STRUCTURE_InChIKey>
+RMZNNIOKNRDECR-OYGOROAMDP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+112
+
+> <TD50_Mouse_mmol>
+0.504141613379198
+
+> <ActivityScore_CPDBAS_Mouse>
+32
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+hematopoietic system; stomach
+
+> <TargetSites_Mouse_Female>
+hematopoietic system; stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/trans-5-AMINO-3[2-(5-NITRO-2-FURYL)VINYL]-1,2,4-OX.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 2 V2000
+ 0.0000 -3.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6552 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 7 8 2 0 0 0 0
+M CHG 2 2 1 11 -1
+M END
+> <DSSTox_RID>
+20062
+
+> <DSSTox_CID>
+62
+
+> <DSSTox_Generic_SID>
+20062
+
+> <DSSTox_FileID>
+63_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H6N2O3
+
+> <STRUCTURE_MolecularWeight>
+154.1234
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-4-nitrophenol
+
+> <TestSubstance_CASRN>
+99-57-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-4-nitrophenol
+
+> <STRUCTURE_SMILES>
+O=[N+](C1=CC(=C(C=C1)O)N)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+O=[N+](C1=CC(=C(C=C1)O)N)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2
+
+> <STRUCTURE_InChIKey>
+VLZVIIYRNMWPSN-UHFFFAOYAN
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+839
+
+> <TD50_Rat_mmol>
+5.44368992638366
+
+> <ActivityScore_CPDBAS_Rat>
+18
+
+> <TargetSites_Rat_Male>
+kidney
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 339
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-4-NITROPHENOL.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 2 V2000
+ 0.0000 -3.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6642 -2.3037 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.9925 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6567 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6552 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 7 8 2 0 0 0 0
+M CHG 2 2 1 11 -1
+M END
+> <DSSTox_RID>
+20063
+
+> <DSSTox_CID>
+63
+
+> <DSSTox_Generic_SID>
+20063
+
+> <DSSTox_FileID>
+64_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H6N2O3
+
+> <STRUCTURE_MolecularWeight>
+154.1234
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-5-nitrophenol
+
+> <TestSubstance_CASRN>
+121-88-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-5-nitrophenol
+
+> <STRUCTURE_SMILES>
+O=[N+](C1=CC(=C(C=C1)N)O)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+O=[N+](C1=CC(=C(C=C1)N)O)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2
+
+> <STRUCTURE_InChIKey>
+DOPJTDJKZNWLRB-UHFFFAOYAU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+111
+
+> <TD50_Rat_mmol>
+0.720202123752785
+
+> <ActivityScore_CPDBAS_Rat>
+27
+
+> <TargetSites_Rat_Male>
+pancreas
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 334
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-NITROPHENOL.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 2 V2000
+ 1.9968 -4.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6577 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.6577 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9889 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6544 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6656 -2.3039 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 5 8 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+M CHG 2 9 1 11 -1
+M END
+> <DSSTox_RID>
+20064
+
+> <DSSTox_CID>
+64
+
+> <DSSTox_Generic_SID>
+20064
+
+> <DSSTox_FileID>
+65_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H6N2O3
+
+> <STRUCTURE_MolecularWeight>
+154.1234
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Amino-2-nitrophenol
+
+> <TestSubstance_CASRN>
+119-34-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-amino-2-nitrophenol
+
+> <STRUCTURE_SMILES>
+OC1=C(C=C(C=C1)N)[N+](=O)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+OC1=C(C=C(C=C1)N)[N+](=O)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2
+
+> <STRUCTURE_InChIKey>
+WHODQVWERNSQEO-UHFFFAOYAM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+309
+
+> <TD50_Rat_mmol>
+2.00488699314965
+
+> <ActivityScore_CPDBAS_Rat>
+23
+
+> <TargetSites_Rat_Male>
+urinary bladder
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 94
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-AMINO-2-NITROPHENOL.html
+
+$$$$
+
+
+
+ 15 16 0 0 0 0 0 0 0 0 2 V2000
+ 3.1238 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3406 -2.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0747 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.1074 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
+M CHG 2 13 1 14 -1
+M END
+> <DSSTox_RID>
+20065
+
+> <DSSTox_CID>
+65
+
+> <DSSTox_Generic_SID>
+39238
+
+> <DSSTox_FileID>
+66_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H7N3O2S
+
+> <STRUCTURE_MolecularWeight>
+221.2332
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-4-(p-nitrophenyl)thiazole
+
+> <TestSubstance_CASRN>
+2104-09-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-(4-nitrophenyl)-1,3-thiazol-2-amine
+
+> <STRUCTURE_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1
+
+> <STRUCTURE_InChI>
+InChI=1/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)/f/h10H2
+
+> <STRUCTURE_InChIKey>
+RIKJWJIWXCUKQV-GIMVELNWCN
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+9.95
+
+> <TD50_Mouse_mmol>
+4.49751664759177E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+43
+
+> <TargetSites_Mouse_Female>
+hematopoietic system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-4-(p-NITROPHENYL)THIAZOLE.html
+
+$$$$
+
+
+
+ 9 9 0 0 0 0 0 0 0 0 2 V2000
+ 5.1188 -0.2969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4533 -1.4486 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.1225 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3393 -2.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0749 -2.1141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0749 -0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3393 -0.3737 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+M CHG 2 2 1 9 -1
+M END
+> <DSSTox_RID>
+20066
+
+> <DSSTox_CID>
+66
+
+> <DSSTox_Generic_SID>
+20066
+
+> <DSSTox_FileID>
+67_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H3N3O2S
+
+> <STRUCTURE_MolecularWeight>
+145.1398
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-5-nitrothiazole
+
+> <TestSubstance_CASRN>
+121-66-4
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-nitro-1,3-thiazol-2-amine
+
+> <STRUCTURE_SMILES>
+O=[N+](C1=CN=C(S1)N)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+O=[N+](C1=CN=C(S1)N)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)/f/h4H2
+
+> <STRUCTURE_InChIKey>
+MIHADVKEHAFNPG-LGEMBHMGCP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+44.6
+
+> <TD50_Rat_mmol>
+0.307289937012453
+
+> <ActivityScore_CPDBAS_Rat>
+31
+
+> <TargetSites_Rat_Male>
+no positive results; NTP assigned level of evidence positive
+
+> <TargetSites_Rat_Female>
+kidney; lung; mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <Note_CPDBAS>
+TargetSites_Rat_Male modified v3a
+
+> <NTP_TechnicalReport>
+TR 53; final call in CPDB differs due to additional data; NTP-assigned level of evidence of carcinogenicity is "positive" in male rat; noting that "these experiments were particularly difficult to evaluate".
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-NITROTHIAZOLE.html
+
+$$$$
+
+
+
+ 16 16 0 0 0 0 0 0 0 0 1 V2000
+ 3.1225 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3401 -3.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0740 -3.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.7911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0740 -1.6786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3401 -1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7526 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4526 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1212 -1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4513 -1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1128 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4513 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1212 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5493 -5.2563 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6944 -5.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3970 -5.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 2 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20067
+
+> <DSSTox_CID>
+67
+
+> <DSSTox_Generic_SID>
+20067
+
+> <DSSTox_FileID>
+68_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H10MgN2O4
+
+> <STRUCTURE_MolecularWeight>
+234.494
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex Mg(OH)2
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-5-phenyl-2-oxazolin-4-one + Mg(OH)2
+
+> <TestSubstance_CASRN>
+18968-99-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [2152-34-3]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-5-phenyl-1,3-oxazol-4(5H)-one - dihydroxymagnesium (1:1)
+
+> <STRUCTURE_SMILES>
+NC1=NC(C(C2=CC=CC=C2)O1)=O.O[Mg]O
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NC(C(C2=CC=CC=C2)O1)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C9H8N2O2.Mg.2H2O/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;;;/h1-5,7H,(H2,10,11,12);;2*1H2/q;+2;;/p-2/fC9H8N2O2.Mg.2HO/h10H2;;2*1h/q;m;2*-1/rC9H8N2O2.H2MgO2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;2-1-3/h1-5,7H,(H2,10,11,12);2-3H/f/h10H2;
+
+> <STRUCTURE_InChIKey>
+JOPOQPCBCUIPFX-VWMXNRJTCY
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-PHENYL-2-OXAZOLIN-4-ONE%20+%20Mg(OH)2.html
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 3.3283 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3283 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9954 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3329 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9954 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3283 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3236 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9861 -4.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9861 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3236 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9861 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3190 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9814 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3190 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 17 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20068
+
+> <DSSTox_CID>
+68
+
+> <DSSTox_Generic_SID>
+20068
+
+> <DSSTox_FileID>
+69_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H9NO2
+
+> <STRUCTURE_MolecularWeight>
+223.2268
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Aminoanthraquinone
+
+> <TestSubstance_CASRN>
+117-79-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-9,10-anthraquinone
+
+> <STRUCTURE_SMILES>
+O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N
+
+> <STRUCTURE_InChI>
+InChI=1/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2
+
+> <STRUCTURE_InChIKey>
+XOGPDSATLSAZEK-UHFFFAOYAH
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+101
+
+> <TD50_Rat_mmol>
+0.452454633583423
+
+> <ActivityScore_CPDBAS_Rat>
+29
+
+> <TargetSites_Rat_Male>
+liver
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+1190
+
+> <TD50_Mouse_mmol>
+5.33090112835914
+
+> <ActivityScore_CPDBAS_Mouse>
+20
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+hematopoietic system; liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 144
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINOANTHRAQUINONE.html
+
+$$$$
+
+
+
+ 17 18 0 0 0 0 0 0 0 0 1 V2000
+ 2.6631 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9948 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6631 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9948 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6683 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6683 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9896 -2.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6579 -3.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9844 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6527 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9793 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6475 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9793 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6527 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9741 -3.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6475 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20069
+
+> <DSSTox_CID>
+69
+
+> <DSSTox_Generic_SID>
+20069
+
+> <DSSTox_FileID>
+70_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H15N3
+
+> <STRUCTURE_MolecularWeight>
+225.289
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+o-Aminoazotoluene
+
+> <TestSubstance_CASRN>
+97-56-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-methyl-4-[(E)-(2-methylphenyl)diazenyl]aniline
+
+> <STRUCTURE_SMILES>
+CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C
+
+> <STRUCTURE_Parent_SMILES>
+CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C
+
+> <STRUCTURE_InChI>
+InChI=1/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+
+
+> <STRUCTURE_InChIKey>
+PFRYFZZSECNQOL-WUKNDPDIBU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+4.04
+
+> <TD50_Rat_mmol>
+1.79325222270062E-02
+
+> <ActivityScore_CPDBAS_Rat>
+44
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+liver
+
+> <TargetSites_Rat_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/o-AMINOAZOTOLUENE.html
+
+$$$$
+
+
+
+ 9 8 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1544 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1544 -1.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3088 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4632 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6095 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7639 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9183 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -0.6620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20070
+
+> <DSSTox_CID>
+70
+
+> <DSSTox_Generic_SID>
+20070
+
+> <DSSTox_FileID>
+71_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H13NO2
+
+> <STRUCTURE_MolecularWeight>
+131.1742
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+6-Aminocaproic acid
+
+> <TestSubstance_CASRN>
+60-32-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+6-aminohexanoic acid
+
+> <STRUCTURE_SMILES>
+OC(=O)CCCCCN
+
+> <STRUCTURE_Parent_SMILES>
+OC(=O)CCCCCN
+
+> <STRUCTURE_InChI>
+InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H
+
+> <STRUCTURE_InChIKey>
+SLXKOJJOQWFEFD-FZOZFQFYCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/6-AMINOCAPROIC%20ACID.html
+
+$$$$
+
+
+
+ 13 14 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3316 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9935 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3251 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9869 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3251 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9935 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3186 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9804 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3120 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9739 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3120 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9804 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20071
+
+> <DSSTox_CID>
+71
+
+> <DSSTox_Generic_SID>
+20071
+
+> <DSSTox_FileID>
+72_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H11N
+
+> <STRUCTURE_MolecularWeight>
+169.2224
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Aminodiphenyl
+
+> <TestSubstance_CASRN>
+92-67-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+biphenyl-4-amine
+
+> <STRUCTURE_SMILES>
+NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_Parent_SMILES>
+NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_InChI>
+InChI=1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2
+
+> <STRUCTURE_InChIKey>
+DMVOXQPQNTYEKQ-UHFFFAOYAX
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Mouse_mg>
+2.1
+
+> <TD50_Mouse_mmol>
+1.24097046253924E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+50
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver; urinary bladder
+
+> <TargetSites_Mouse_Female>
+liver; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.html
+
+$$$$
+
+
+
+ 15 15 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3339 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9969 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3308 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9937 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3308 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9969 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3276 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9906 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3245 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9875 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3245 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9906 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3308 -3.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6567 -3.6343 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
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+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20072
+
+> <DSSTox_CID>
+72
+
+> <DSSTox_Generic_SID>
+20072
+
+> <DSSTox_FileID>
+73_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H12ClN
+
+> <STRUCTURE_MolecularWeight>
+205.6865
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Aminodiphenyl.HCl
+
+> <TestSubstance_CASRN>
+2113-61-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [92-67-1]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+biphenyl-4-amine hydrochloride
+
+> <STRUCTURE_SMILES>
+NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+NC1(=CC=C(C=C1)C2=CC=CC=C2)
+
+> <STRUCTURE_InChI>
+InChI=1/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1H
+
+> <STRUCTURE_InChIKey>
+GUHXYHYUBFCYGJ-UHFFFAOYAT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+0.98
+
+> <TD50_Rat_mmol>
+4.76453243163747E-03
+
+> <ActivityScore_CPDBAS_Rat>
+50
+
+> <TargetSites_Rat_Female>
+mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.HCl.html
+
+$$$$
+
+
+
+ 14 16 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -2.8880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0775 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2943 -2.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3645 -1.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6692 -2.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3363 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6630 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3301 -2.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6630 -3.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3363 -3.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4420 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2326 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9382 -0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 12 2 0 0 0 0
+ 5 6 2 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
+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20073
+
+> <DSSTox_CID>
+73
+
+> <DSSTox_Generic_SID>
+39239
+
+> <DSSTox_FileID>
+74_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H9NO
+
+> <STRUCTURE_MolecularWeight>
+183.2092
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Aminodiphenylene oxide
+
+> <TestSubstance_CASRN>
+3693-22-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+dibenzo[b,d]furan-2-amine
+
+> <STRUCTURE_SMILES>
+NC3=CC1=C(C=C3)OC2=C1C=CC=C2
+
+> <STRUCTURE_Parent_SMILES>
+NC3=CC1=C(C=C3)OC2=C1C=CC=C2
+
+> <STRUCTURE_InChI>
+InChI=1/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2
+
+> <STRUCTURE_InChIKey>
+FFYZMBQLAYDJIG-UHFFFAOYAK
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+4.24
+
+> <TD50_Mouse_mmol>
+0.023142942603319
+
+> <ActivityScore_CPDBAS_Mouse>
+47
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable
+
+> <TargetSites_Mouse_Male>
+liver; urinary bladder
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINODIPHENYLENE%20OXIDE.html
+
+$$$$
+
+
+
+ 12 12 0 0 0 0 0 0 0 0 1 V2000
+ 4.0663 -4.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6134 -2.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3039 -2.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7568 -1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0663 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9228 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5241 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3039 -4.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1519 -4.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -4.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1519 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20074
+
+> <DSSTox_CID>
+74
+
+> <DSSTox_Generic_SID>
+20074
+
+> <DSSTox_FileID>
+75_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H17NO2
+
+> <STRUCTURE_MolecularWeight>
+171.2388
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-(Aminomethyl)cyclohexaneacetic acid
+
+> <TestSubstance_CASRN>
+60142-96-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+[1-(aminomethyl)cyclohexyl]acetic acid
+
+> <STRUCTURE_SMILES>
+NCC1(CC(=O)O)CCCCC1
+
+> <STRUCTURE_Parent_SMILES>
+NCC1(CC(=O)O)CCCCC1
+
+> <STRUCTURE_InChI>
+InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H
+
+> <STRUCTURE_InChIKey>
+UGJMXCAKCUNAIE-WXRBYKJCCG
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+5850
+
+> <TD50_Rat_mmol>
+34.1628182397914
+
+> <ActivityScore_CPDBAS_Rat>
+10
+
+> <TargetSites_Rat_Male>
+pancreas
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <Note_CPDBAS>
+Rat added v3a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-(AMINOMETHYL)CYCLOHEXANEACETIC%20ACID.html
+
+$$$$
+
+
+
+ 19 18 0 0 0 0 0 0 0 0 1 V2000
+ 1.3251 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3129 -4.5673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9543 -2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2829 -3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2829 -1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3129 -2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9543 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3129 -6.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9877 -4.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -8.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4827 -6.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1133 -5.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4827 -5.3448 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8343 -5.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4827 -3.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 6 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 5 2 0 0 0 0
+ 4 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 19 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20075
+
+> <DSSTox_CID>
+75
+
+> <DSSTox_Generic_SID>
+20075
+
+> <DSSTox_FileID>
+76_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H18N2O6S
+
+> <STRUCTURE_MolecularWeight>
+294.3247
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex H2SO4
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2,2'-[(4-Aminophenyl)imino]bisethanol sulfate
+
+> <TestSubstance_CASRN>
+54381-16-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [7575-35-1]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2,2'-[(4-aminophenyl)imino]diethanol sulfate (salt)
+
+> <STRUCTURE_SMILES>
+OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1
+
+> <STRUCTURE_Parent_SMILES>
+OCCN(CCO)c1ccc(N)cc1
+
+> <STRUCTURE_InChI>
+InChI=1/C10H16N2O2.H2O4S/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14;1-5(2,3)4/h1-4,13-14H,5-8,11H2;(H2,1,2,3,4)/f/h;1-2H
+
+> <STRUCTURE_InChIKey>
+KMCFMEHSEWDYKG-ATDHBCBACR
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+Rat added v2a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2,2'-[(4-AMINOPHENYL)IMINO]BISETHANOL%20SULFATE.html
+
+$$$$
+
+
+
+ 6 6 0 0 0 0 0 0 0 0 1 V2000
+ 1.3304 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1104 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 -1.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1104 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 2 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20076
+
+> <DSSTox_CID>
+76
+
+> <DSSTox_Generic_SID>
+20076
+
+> <DSSTox_FileID>
+77_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H4N4
+
+> <STRUCTURE_MolecularWeight>
+84.08
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Aminotriazole
+
+> <TestSubstance_CASRN>
+61-82-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+tautomers
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1H-1,2,4-triazol-3-amine
+
+> <STRUCTURE_SMILES>
+C1(N=CNN=1)N
+
+> <STRUCTURE_Parent_SMILES>
+C1(N=CNN=1)N
+
+> <STRUCTURE_InChI>
+InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h5H,3H2
+
+> <STRUCTURE_InChIKey>
+KLSJWNVTNUYHDU-YPUDGCQOCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse; hamster
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+9.94
+
+> <TD50_Rat_mmol>
+0.118220742150333
+
+> <ActivityScore_CPDBAS_Rat>
+35
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+thyroid gland
+
+> <TargetSites_Rat_Female>
+pituitary gland; thyroid gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+25.3
+
+> <TD50_Mouse_mmol>
+0.300903901046622
+
+> <ActivityScore_CPDBAS_Mouse>
+34
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityScore_CPDBAS_Hamster>
+0
+
+> <TD50_Hamster_Note>
+no positive results
+
+> <TargetSites_Hamster_Male>
+no positive results
+
+> <TargetSites_Hamster_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINOTRIAZOLE.html
+
+$$$$
+
+
+
+ 14 13 0 0 0 0 0 0 0 0 1 V2000
+ 1.1352 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2703 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4055 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5680 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7032 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8383 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9735 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1086 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2712 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4063 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5415 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1352 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6766 -2.0241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 12 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 14 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20077
+
+> <DSSTox_CID>
+77
+
+> <DSSTox_Generic_SID>
+20077
+
+> <DSSTox_FileID>
+78_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C11H23NO2
+
+> <STRUCTURE_MolecularWeight>
+201.3058
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+11-Aminoundecanoic acid
+
+> <TestSubstance_CASRN>
+2432-99-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+11-aminoundecanoic acid
+
+> <STRUCTURE_SMILES>
+OC(=O)CCCCCCCCCCN
+
+> <STRUCTURE_Parent_SMILES>
+OC(=O)CCCCCCCCCCN
+
+> <STRUCTURE_InChI>
+InChI=1/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)/f/h13H
+
+> <STRUCTURE_InChIKey>
+GUOSQNAUYHMCRU-NDKGDYFDCZ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+1100
+
+> <TD50_Rat_mmol>
+5.46432343231044
+
+> <ActivityScore_CPDBAS_Rat>
+18
+
+> <TargetSites_Rat_Male>
+liver; urinary bladder
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <NTP_TechnicalReport>
+TR 216
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/11-AMINOUNDECANOIC%20ACID.html
+
+$$$$
+
+
+
+ 6 4 0 0 0 0 0 0 0 0 2 V2000
+ 2.6600 -2.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9880 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+M CHG 2 2 1 6 -1
+M END
+> <DSSTox_RID>
+20078
+
+> <DSSTox_CID>
+78
+
+> <DSSTox_Generic_SID>
+20078
+
+> <DSSTox_FileID>
+79_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+H4ClN
+
+> <STRUCTURE_MolecularWeight>
+53.4915
+
+> <STRUCTURE_ChemicalType>
+inorganic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ammonium chloride
+
+> <TestSubstance_CASRN>
+12125-02-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+ammonium chloride
+
+> <STRUCTURE_SMILES>
+[H][N+]([H])([H])[H].[Cl-]
+
+> <STRUCTURE_InChI>
+InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1
+
+> <STRUCTURE_InChIKey>
+NLXLAEXVIDQMFP-DWOZJLMICO
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMMONIUM%20CHLORIDE.html
+
+$$$$
+
+
+
+ 15 12 0 0 0 0 0 0 0 0 2 V2000
+ 2.3011 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3011 -3.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7 9 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 2 0 0 0 0
+M CHG 4 4 -1 11 -1 14 1 15 1
+M END
+> <DSSTox_RID>
+20079
+
+> <DSSTox_CID>
+79
+
+> <DSSTox_Generic_SID>
+20079
+
+> <DSSTox_FileID>
+80_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H14N2O7
+
+> <STRUCTURE_MolecularWeight>
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+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex 2NH4
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ammonium citrate
+
+> <TestSubstance_CASRN>
+3012-65-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [77-92-9]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+diammonium 2-(carboxymethyl)-2-hydroxybutanedioate
+
+> <STRUCTURE_SMILES>
+C(CC([O-])=O)(CC(O)=O)(C([O-])=O)O.[N+].[N+]
+
+> <STRUCTURE_Parent_SMILES>
+C(CC(O)=O)(CC(O)=O)(C(O)=O)O
+
+> <STRUCTURE_InChI>
+InChI=1/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3/fC6H6O7.2H4N/h7H;2*1H/q-2;2*+1
+
+> <STRUCTURE_InChIKey>
+YXVFQADLFFNVDS-JYGIMERMCP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMMONIUM%20CITRATE.html
+
+$$$$
+
+
+
+ 2 0 0 0 0 0 0 0 0 0 2 V2000
+ 10.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.3600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+M CHG 2 1 1 2 -1
+M END
+> <DSSTox_RID>
+20080
+
+> <DSSTox_CID>
+80
+
+> <DSSTox_Generic_SID>
+20080
+
+> <DSSTox_FileID>
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+
+> <STRUCTURE_Formula>
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+
+> <STRUCTURE_MolecularWeight>
+35.0458
+
+> <STRUCTURE_ChemicalType>
+inorganic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ammonium hydroxide
+
+> <TestSubstance_CASRN>
+1336-21-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+ammonium hydroxide
+
+> <STRUCTURE_SMILES>
+[N+].[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/H3N.H2O/h1H3;1H2/fH4N.HO/h1H;1h/q+1;-1
+
+> <STRUCTURE_InChIKey>
+VHUUQVKOLVNVRT-QBBVKLOVCT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMMONIUM%20HYDROXIDE.html
+
+$$$$
+
+
+
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+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20081
+
+> <DSSTox_CID>
+81
+
+> <DSSTox_Generic_SID>
+20081
+
+> <DSSTox_FileID>
+82_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C11H18N2O3
+
+> <STRUCTURE_MolecularWeight>
+226.2748
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Amobarbital
+
+> <TestSubstance_CASRN>
+57-43-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione
+
+> <STRUCTURE_SMILES>
+N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O
+
+> <STRUCTURE_Parent_SMILES>
+N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O
+
+> <STRUCTURE_InChI>
+InChI=1/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H
+
+> <STRUCTURE_InChIKey>
+VIROVYVQCGLCII-BAINRFMOCW
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMOBARBITAL.html
+
+$$$$
+
+
+
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+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+M END
+> <DSSTox_RID>
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+
+> <DSSTox_CID>
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+
+> <DSSTox_Generic_SID>
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+
+> <DSSTox_FileID>
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+
+> <STRUCTURE_Formula>
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+
+> <STRUCTURE_MolecularWeight>
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+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex bis H2SO4
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+dl-Amphetamine sulfate
+
+> <TestSubstance_CASRN>
+60-13-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+racemic mixture of L- [51-62-7] and D- [51-63-8], parent [300-62-9], structure shown without stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-phenylpropan-2-amine sulfate (2:1)
+
+> <STRUCTURE_SMILES>
+O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C
+
+> <STRUCTURE_Parent_SMILES>
+C1=CC=CC=C1CC(N)C
+
+> <STRUCTURE_InChI>
+InChI=1/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/f/h;;1-2H
+
+> <STRUCTURE_InChIKey>
+PYHRZPFZZDCOPH-IPLSSONACD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 387
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/dl-AMPHETAMINE%20SULFATE.html
+
+$$$$
+
+
+
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+> <DSSTox_RID>
+20083
+
+> <DSSTox_CID>
+83
+
+> <DSSTox_Generic_SID>
+20083
+
+> <DSSTox_FileID>
+84_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C16H25N3O7S
+
+> <STRUCTURE_MolecularWeight>
+403.4506
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex 3H2O
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ampicillin trihydrate
+
+> <TestSubstance_CASRN>
+7177-48-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem; parent [69-53-4]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate
+
+> <STRUCTURE_SMILES>
+[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O
+
+> <STRUCTURE_Parent_SMILES>
+[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1/f/h18,22H;;;
+
+> <STRUCTURE_InChIKey>
+RXDALBZNGVATNY-FQLIROBNDT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <Note_CPDBAS>
+structure modified v5b
+
+> <NTP_TechnicalReport>
+TR 318
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMPICILLIN%20TRIHYDRATE.html
+
+$$$$
+
+
+
+ 11 10 0 0 0 0 0 0 0 0 1 V2000
+ 1.1536 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3071 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3071 -2.0006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4607 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6062 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7598 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9133 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0669 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1536 -2.6621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4607 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 9 10 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20084
+
+> <DSSTox_CID>
+84
+
+> <DSSTox_Generic_SID>
+20084
+
+> <DSSTox_FileID>
+85_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H13N3O2
+
+> <STRUCTURE_MolecularWeight>
+159.1876
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Amyl-1-nitrosourea
+
+> <TestSubstance_CASRN>
+10589-74-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-nitroso-1-pentylurea
+
+> <STRUCTURE_SMILES>
+O=C(N(CCCCC)N=O)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C(N(CCCCC)N=O)N
+
+> <STRUCTURE_InChI>
+InChI=1/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)/f/h7H2
+
+> <STRUCTURE_InChIKey>
+YYTNAQDGJQPZFU-IAUQMDSZCI
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+0.555
+
+> <TD50_Rat_mmol>
+3.48645246237772E-03
+
+> <ActivityScore_CPDBAS_Rat>
+51
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+hematopoietic system; lung; stomach
+
+> <TargetSites_Rat_Female>
+hematopoietic system; lung; mammary gland; stomach; uterus
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <Note_CPDBAS>
+TD50_Rat modified v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-AMYL-1-NITROSOUREA.html
+
+$$$$
+
+
+
+ 0 0 0 0 0 0 0 0 0 0 1 V2000
+M END
+> <DSSTox_RID>
+20085
+
+> <DSSTox_Generic_SID>
+20085
+
+> <DSSTox_FileID>
+86_CPDBAS_v5c
+
+> <STRUCTURE_ChemicalType>
+no structure
+
+> <STRUCTURE_Shown>
+no structure
+
+> <TestSubstance_ChemicalName>
+Amylopectin sulfate
+
+> <TestSubstance_CASRN>
+9047-13-6
+
+> <TestSubstance_Description>
+macromolecule
+
+> <ChemicalNote>
+non-linear polymer of glucose (Merck - amylopectic)
+
+> <STRUCTURE_InChI>
+InChI=1//
+
+> <STRUCTURE_InChIKey>
+MOSFIJXAXDLOML-UHFFFAOYAM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+283
+
+> <ActivityScore_CPDBAS_Rat>
+50
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active
+
+> <TargetSites_Rat_Male>
+large intestine
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <Note_CPDBAS>
+TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMYLOPECTIN%20SULFATE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 0.6773 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6640 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9921 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6561 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9842 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6482 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9842 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6561 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9763 -2.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6403 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20086
+
+> <DSSTox_CID>
+86
+
+> <DSSTox_Generic_SID>
+20086
+
+> <DSSTox_FileID>
+87_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H12O
+
+> <STRUCTURE_MolecularWeight>
+148.2017
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+representative isomer in mixture
+
+> <TestSubstance_ChemicalName>
+Anethole
+
+> <TestSubstance_CASRN>
+104-46-1
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture of Z [25679-28-1], E [4180-23-8] isomers, structure shown Z, stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-(methyloxy)-4-[(1Z)-prop-1-en-1-yl]benzene
+
+> <STRUCTURE_SMILES>
+CC=CC1=CC=C(C=C1)OC
+
+> <STRUCTURE_Parent_SMILES>
+CC=CC1=CC=C(C=C1)OC
+
+> <STRUCTURE_InChI>
+InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-
+
+> <STRUCTURE_InChIKey>
+RUVINXPYWBROJD-ARJAWSKDBC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANETHOLE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3316 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9934 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3249 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9867 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3183 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9801 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3183 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9867 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3116 -1.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9734 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20087
+
+> <DSSTox_CID>
+87
+
+> <DSSTox_Generic_SID>
+20087
+
+> <DSSTox_FileID>
+88_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H12O
+
+> <STRUCTURE_MolecularWeight>
+148.2017
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+trans-Anethole
+
+> <TestSubstance_CASRN>
+4180-23-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene
+
+> <STRUCTURE_SMILES>
+C/C=C/C1=CC=C(C=C1)OC
+
+> <STRUCTURE_Parent_SMILES>
+C/C=C/C1=CC=C(C=C1)OC
+
+> <STRUCTURE_InChI>
+InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
+
+> <STRUCTURE_InChIKey>
+RUVINXPYWBROJD-ONEGZZNKBR
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/trans-ANETHOLE.html
+
+$$$$
+
+
+
+ 17 18 0 0 1 0 0 0 0 0 1 V2000
+ 3.5180 -1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5813 -0.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9254 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6745 -1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2571 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9962 -1.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3403 -3.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1403 -4.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2559 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2522 -2.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9776 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3937 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6658 -3.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9378 -3.7962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0732 -2.1068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2484 -4.6310 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 1 0 0 0
+ 1 3 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 8 1 1 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 6 0 0 0
+ 5 7 1 6 0 0 0
+ 6 13 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 13 14 1 6 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20088
+
+> <DSSTox_CID>
+88
+
+> <DSSTox_Generic_SID>
+20088
+
+> <DSSTox_FileID>
+89_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H11Cl3O6
+
+> <STRUCTURE_MolecularWeight>
+309.52834
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Anhydroglucochloral
+
+> <TestSubstance_CASRN>
+15879-93-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+Chlorlose-alpha, stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1,2-O-[(1R)-2,2,2-trichloroethylidene]-alpha-D-glucofuranose
+
+> <STRUCTURE_SMILES>
+O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2
+
+> <STRUCTURE_Parent_SMILES>
+O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2
+
+> <STRUCTURE_InChI>
+InChI=1/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1
+
+> <STRUCTURE_InChIKey>
+OJYGBLRPYBAHRT-IPQSZEQABF
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+structure modified v5b
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANHYDROGLUCOCHLORAL.html
+
+$$$$
+
+
+
+ 16 17 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -3.9909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3058 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4587 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4587 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3058 -3.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6036 -3.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7565 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7565 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9094 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0623 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0623 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9094 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9094 -5.3211 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3058 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 16 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20089
+
+> <DSSTox_CID>
+89
+
+> <DSSTox_Generic_SID>
+20089
+
+> <DSSTox_FileID>
+90_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H5Cl3N4
+
+> <STRUCTURE_MolecularWeight>
+275.5218
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Anilazine
+
+> <TestSubstance_CASRN>
+101-05-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine
+
+> <STRUCTURE_SMILES>
+ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl
+
+> <STRUCTURE_Parent_SMILES>
+ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl
+
+> <STRUCTURE_InChI>
+InChI=1/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)/f/h13H
+
+> <STRUCTURE_InChIKey>
+IMHBYKMAHXWHRP-NDKGDYFDCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 104
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANILAZINE.html
+
+$$$$
+
+
+
+ 7 7 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.1496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3292 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9958 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9916 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3250 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9958 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20090
+
+> <DSSTox_CID>
+90
+
+> <DSSTox_Generic_SID>
+20090
+
+> <DSSTox_FileID>
+91_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H7N
+
+> <STRUCTURE_MolecularWeight>
+93.1265
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aniline
+
+> <TestSubstance_CASRN>
+62-53-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+aniline
+
+> <STRUCTURE_SMILES>
+NC1=CC=CC=C1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=CC=CC=C1
+
+> <STRUCTURE_InChI>
+InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
+
+> <STRUCTURE_InChIKey>
+PAYRUJLWNCNPSJ-UHFFFAOYAP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANILINE.html
+
+$$$$
+
+
+
+ 9 8 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3279 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9939 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3219 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9878 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3219 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9939 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3279 -3.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6599 -3.6329 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20091
+
+> <DSSTox_CID>
+91
+
+> <DSSTox_Generic_SID>
+20091
+
+> <DSSTox_FileID>
+92_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H8ClN
+
+> <STRUCTURE_MolecularWeight>
+129.5874
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aniline.HCl
+
+> <TestSubstance_CASRN>
+142-04-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [62-53-3]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+aniline hydrochloride
+
+> <STRUCTURE_SMILES>
+NC1=CC=CC=C1[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+NC1=CC=CC=C1
+
+> <STRUCTURE_InChI>
+InChI=1/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H
+
+> <STRUCTURE_InChIKey>
+MMCPOSDMTGQNKG-UHFFFAOYAJ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+269
+
+> <TD50_Rat_mmol>
+2.07581909969642
+
+> <ActivityScore_CPDBAS_Rat>
+22
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Rat_Male>
+peritoneal cavity; spleen; vascular system
+
+> <TargetSites_Rat_Female>
+peritoneal cavity
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <NTP_TechnicalReport>
+TR 130
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANILINE.HCl.html
+
+$$$$
+
+
+
+ 11 10 0 0 0 0 0 0 0 0 1 V2000
+ 1.9960 -2.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6614 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9921 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6574 -2.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9921 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6614 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9960 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6653 -2.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5988 -4.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9247 -4.7867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20092
+
+> <DSSTox_CID>
+92
+
+> <DSSTox_Generic_SID>
+20092
+
+> <DSSTox_FileID>
+93_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H10ClNO
+
+> <STRUCTURE_MolecularWeight>
+159.6134
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+o-Anisidine.HCl
+
+> <TestSubstance_CASRN>
+134-29-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [90-04-0]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-methoxyaniline hydrochloride
+
+> <STRUCTURE_SMILES>
+C1(=C(C=CC=C1)N)OC.[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+C1(=C(C=CC=C1)N)OC
+
+> <STRUCTURE_InChI>
+InChI=1/C7H9NO.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H
+
+> <STRUCTURE_InChIKey>
+XCZCWGVXRBJCCD-UHFFFAOYAX
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+29.7
+
+> <TD50_Rat_mmol>
+0.186074602758916
+
+> <ActivityScore_CPDBAS_Rat>
+33
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+kidney; thyroid gland; urinary bladder
+
+> <TargetSites_Rat_Female>
+urinary bladder
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+966
+
+> <TD50_Mouse_mmol>
+6.0521234432698
+
+> <ActivityScore_CPDBAS_Mouse>
+19
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+urinary bladder
+
+> <TargetSites_Mouse_Female>
+urinary bladder
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 89
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/o-ANISIDINE.HCl.html
+
+$$$$
+
+
+
+ 11 10 0 0 0 0 0 0 0 0 1 V2000
+ 1.9927 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6569 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9913 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6555 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9839 -1.1489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9913 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6569 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6642 -1.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3936 -3.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7220 -3.6322 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20093
+
+> <DSSTox_CID>
+93
+
+> <DSSTox_Generic_SID>
+20093
+
+> <DSSTox_FileID>
+94_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H10ClNO
+
+> <STRUCTURE_MolecularWeight>
+159.6134
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+p-Anisidine.HCl
+
+> <TestSubstance_CASRN>
+20265-97-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [104-94-9]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-(methyloxy)aniline hydrochloride
+
+> <STRUCTURE_SMILES>
+C1(=CC=C(N)C=C1)OC.[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+C1(=CC=C(N)C=C1)OC
+
+> <STRUCTURE_InChI>
+InChI=1/C7H9NO.ClH/c1-9-7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H
+
+> <STRUCTURE_InChIKey>
+VQYJLACQFYZHCO-UHFFFAOYAH
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 116
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/p-ANISIDINE.HCl.html
+
+$$$$
+
+
+
+ 10 10 0 0 0 0 0 0 0 0 1 V2000
+ 2.6582 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9971 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6582 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9971 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6657 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6657 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9896 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6553 -1.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6553 -3.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20094
+
+> <DSSTox_CID>
+94
+
+> <DSSTox_Generic_SID>
+20094
+
+> <DSSTox_FileID>
+95_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H7NO2
+
+> <STRUCTURE_MolecularWeight>
+137.136
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Anthranilic acid
+
+> <TestSubstance_CASRN>
+118-92-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-aminobenzoic acid
+
+> <STRUCTURE_SMILES>
+NC1=C(C=CC=C1)C(=O)O
+
+> <STRUCTURE_Parent_SMILES>
+NC1=C(C=CC=C1)C(=O)O
+
+> <STRUCTURE_InChI>
+InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H
+
+> <STRUCTURE_InChIKey>
+RWZYAGGXGHYGMB-BGGKNDAXCO
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 36
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANTHRANILIC%20ACID.html
+
+$$$$
+
+
+
+ 16 18 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -4.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1503 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3006 -4.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4576 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6079 -4.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6079 -5.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4576 -6.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3006 -5.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4576 -2.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6079 -1.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3006 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1503 -2.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3006 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20095
+
+> <DSSTox_CID>
+95
+
+> <DSSTox_Generic_SID>
+20095
+
+> <DSSTox_FileID>
+96_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H8O2
+
+> <STRUCTURE_MolecularWeight>
+208.2121
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+9,10-Anthraquinone
+
+> <TestSubstance_CASRN>
+84-65-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+9,10-anthraquinone
+
+> <STRUCTURE_SMILES>
+O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3
+
+> <STRUCTURE_InChI>
+InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
+
+> <STRUCTURE_InChIKey>
+RZVHIXYEVGDQDX-UHFFFAOYAA
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/9,10-ANTHRAQUINONE.html
+
+$$$$
+
+
+
+ 33 30 0 0 0 0 0 0 0 0 2 V2000
+ 12.0104 -4.5373 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.4492 -4.9297 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
+ 15.6998 -6.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.6637 -7.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3920 -6.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1543 -0.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3079 -7.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1461 -7.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -7.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8281 -7.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7994 -7.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0287 -3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4055 -4.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7414 -3.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3379 -5.2123 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3175 -4.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3018 -5.9816 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.7100 -7.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3898 -5.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9973 -7.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9598 -3.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2472 -3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5987 -4.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6868 -4.4588 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 8.5250 -5.1966 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4574 -5.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8656 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5612 -5.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1530 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1107 -2.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6738 -2.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 12 31 2 0 0 0 0
+ 13 20 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 23 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 33 2 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 29 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 32 2 0 0 0 0
+ 25 27 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 30 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 30 31 1 0 0 0 0
+M CHG 4 1 1 2 1 19 -1 26 -1
+M END
+> <DSSTox_RID>
+20096
+
+> <DSSTox_CID>
+96
+
+> <DSSTox_Generic_SID>
+39240
+
+> <DSSTox_FileID>
+97_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H10K2O15Sb2
+
+> <STRUCTURE_MolecularWeight>
+667.8726
+
+> <STRUCTURE_ChemicalType>
+organometallic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Antimony potassium tartrate
+
+> <TestSubstance_CASRN>
+28300-74-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1~4,7~]tetradecane-3,9-dicarboxylate trihydrate
+
+> <STRUCTURE_SMILES>
+[K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O
+
+> <STRUCTURE_InChI>
+InChI=1/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/f2C4H2O6.2K.3H2O.2Sb/q2*-4;2m;;;;2m/rC8H6O12Sb2.2K.3H2O/c9-5(10)1-3-7(13)19-22(17-3)16-2(6(11)12)4-8(14)20-21(15-1)18-4;;;;;/h1-4H,(H,9,10)(H,11,12);;;3*1H2/q;2*+1;;;/p-2/fC8H4O12Sb2.2K.3H2O/q-2;2m;;;
+
+> <STRUCTURE_InChIKey>
+WBTCZEPSIIFINA-DYFLWLNICK
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TargetSites_Mouse_BothSexes>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANTIMONY%20POTASSIUM%20TARTRATE.html
+
+$$$$
+
+
+
+ 21 21 0 0 0 0 0 0 0 0 1 V2000
+ 8.0682 -5.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0682 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9285 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7737 -3.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6190 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4642 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3095 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3095 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4642 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6190 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1547 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8146 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4949 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2230 -3.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3777 -3.8092 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3777 -5.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5325 -3.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6872 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8420 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.9967 -3.8092 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20097
+
+> <DSSTox_CID>
+97
+
+> <DSSTox_Generic_SID>
+20097
+
+> <DSSTox_FileID>
+98_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H23ClO4S
+
+> <STRUCTURE_MolecularWeight>
+334.8587
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aramite
+
+> <TestSubstance_CASRN>
+140-57-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-chloroethyl 2-{[4-(1,1-dimethylethyl)phenyl]oxy}-1-methylethyl sulfite
+
+> <STRUCTURE_SMILES>
+CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl
+
+> <STRUCTURE_Parent_SMILES>
+CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl
+
+> <STRUCTURE_InChI>
+InChI=1/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3
+
+> <STRUCTURE_InChIKey>
+YKFRAOGHWKADFJ-UHFFFAOYAL
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <TD50_Rat_mg>
+96.7
+
+> <TD50_Rat_mmol>
+0.288778520611828
+
+> <ActivityScore_CPDBAS_Rat>
+31
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_BothSexes>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+158
+
+> <TD50_Mouse_mmol>
+0.471840809272687
+
+> <ActivityScore_CPDBAS_Mouse>
+32
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ARAMITE.html
+
+$$$$
+
+
+
+ 13 12 0 0 0 0 0 0 0 0 1 V2000
+ 4.6515 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3171 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6482 -1.1556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3137 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6482 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3171 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3137 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3278 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6622 -3.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3278 -4.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6622 -1.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3311 -2.3477 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 12 13 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20098
+
+> <DSSTox_CID>
+98
+
+> <DSSTox_Generic_SID>
+20098
+
+> <DSSTox_FileID>
+99_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H14ClNO2
+
+> <STRUCTURE_MolecularWeight>
+191.6571
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Arecoline.HCl
+
+> <TestSubstance_CASRN>
+61-94-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [63-75-2]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride
+
+> <STRUCTURE_SMILES>
+O=C(OC)C1=CCCN(C)C1.[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+O=C(OC)C1=CCCN(C)C1
+
+> <STRUCTURE_InChI>
+InChI=1/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H
+
+> <STRUCTURE_InChIKey>
+LQSWCSYIDIBGRR-UHFFFAOYAO
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+39.5
+
+> <TD50_Mouse_mmol>
+0.206097243462413
+
+> <ActivityScore_CPDBAS_Mouse>
+36
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+lung; stomach; vascular system
+
+> <TargetSites_Mouse_Female>
+lung; vascular system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ARECOLINE.HCl.html
+
+$$$$
+
+
+
+ 26 28 0 0 0 0 0 0 0 0 2 V2000
+ 4.6012 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9551 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4264 -7.5675 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.6012 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6530 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9032 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5493 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9551 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9032 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0069 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6530 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0069 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3564 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1244 -7.5675 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2516 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0725 -8.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3089 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8416 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7147 -5.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5258 -6.2361 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.5493 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4975 -5.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8416 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4975 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7897 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4949 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 9 2 0 0 0 0
+ 2 4 2 0 0 0 0
+ 2 5 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 5 10 2 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 21 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 11 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 12 19 2 0 0 0 0
+ 12 20 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 24 2 0 0 0 0
+ 21 23 2 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 24 1 0 0 0 0
+M CHG 4 3 1 14 -1 20 -1 26 1
+M END
+> <DSSTox_RID>
+20099
+
+> <DSSTox_CID>
+99
+
+> <DSSTox_Generic_SID>
+20099
+
+> <DSSTox_FileID>
+100_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C17H10NNaO7
+
+> <STRUCTURE_MolecularWeight>
+363.2536
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+salt Na
+
+> <STRUCTURE_Shown>
+representative component in mixture
+
+> <TestSubstance_ChemicalName>
+Aristolochic acid, sodium salt (77% AA I, 21% AA II)
+
+> <TestSubstance_CASRN>
+10190-99-5
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+structure shown AA I, parent [313-67-7]; AA II 6-Nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, sodium salt, AA II parent [475-80-9]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+sodium 8-(methyloxy)-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylate
+
+> <STRUCTURE_SMILES>
+[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+]
+
+> <STRUCTURE_Parent_SMILES>
+[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1/fC17H10NO7.Na/q-1;m
+
+> <STRUCTURE_InChIKey>
+BQVOPWJSBBMGBR-KEMNOBITCY
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+0.0141
+
+> <ActivityScore_CPDBAS_Rat>
+50
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active
+
+> <TargetSites_Rat_Male>
+stomach
+
+> <TargetSites_Rat_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <Note_CPDBAS>
+kidney and urinary bladder were additional target sites but experiments too short to meet the inclusion rules of the CPDB; Rat added v2a; Mutagenicity_SAL_CPDB added v3a; TD50_Rat_mmol conversion from mg value not provided due to substance being a mixture
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ARISTOLOCHIC%20ACID,%20SODIUM%20SALT%20(77%25%20AA%20I,%2021%25%20AA%20I.html
+
+$$$$
diff --git a/data/ISSCAN-multi.csv b/data/ISSCAN-multi.csv
new file mode 100644
index 0000000..b404683
--- /dev/null
+++ b/data/ISSCAN-multi.csv
@@ -0,0 +1,59 @@
+SMILES,ISSCAN
+CC(CCl)Cl,1
+C(Br)(Br)Br,1
+C=C(C)CCl,1
+O=Cc1ccco1,1
+COC34(C(COC(N)=O)C=1C(=O)C(N)=C(C)C(=O)C=1N4(CC2NC23)),1
+CC(N)Cc1ccccc1.CC(N)Cc1ccccc1,1
+Cc1cc(ccc1(N))C(=C2C=CC(=N)C=C2)c3ccc(N)cc3,1
+Oc1ccc(cc1)c2ccccc2,1
+CC(C)C=O,1
+N#CC(C#N)=Cc1ccccc1Cl,1
+Nc1ccc(cc1(N))[N+](=O)[O-],2
+NC(CCC(=O)NNc1ccc(CO)cc1)C(O)=O,2
+c1ccc2c(c1)nc(s2)SSc4nc3ccccc3s4,2
+C=CC=O,2
+CC(=O)Nc3cccc2Cc1ccccc1c23,2
+Cc1cccc2cccnc12,2
+Cc1ccc2ncccc2(c1),2
+CBr,2
+Nc1cc(ccc1(C(=O)O))[N+](=O)[O-],2
+C1N2CN3CN1CN(C2)C3,2
+O=[N+]([O-])c2cccc1ccccc12,2
+Oc1cccc2cccnc12,2
+O=CC(=C(C(=O)O)Cl)Cl,2
+CC1CN(N=O)C(=O)NC1(=O),2
+O1C2C1C3C4C2C5C3C6(C4(C(C5(C6(Cl)Cl)Cl)Cl)Cl)Cl,2
+OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,2
+Cc1cc(N)ccc1(N).OS(=O)(=O)O,2
+CC(O)CCl,2
+O=[N+]([O-])C(Cl)(Cl)Cl,2
+Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2,2
+c1cc2ccc3cccc4ccc(c1)c2c34,2
+CC(=O)Nc1ccc(cc1)C(=O)CCl,2
+FC(F)Cl,2
+CN(N=O)c1ccc(cc1)[N+](=O)[O-],2
+C=CC,2
+Oc4c(cc1cc(ccc1c4(N=Nc2ccc(c3ccccc23)S(=O)(=O)[O-]))S(=O)(=O)[O-])S(=O)(=O)[O-],0
+CC=NN(C)C=O,0
+Nc2ccc(N=Nc1ccccc1)c(N)n2,0
+Cc3cc(C)c(N=Nc1cc(c2ccccc2(c1(O)))S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-],0
+[O-]c1ccccc1c2ccccc2,0
+NNC(N)=O,0
+CNNCc1ccc(cc1)C(=O)NC(C)C,0
+c1cc(c(cc1c2ccc(c(c2Cl)Cl)Cl)Cl)Cl,0
+CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(C=C3)=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])c5ccc(cc5)S(=O)(=O)[O-],0
+COC(=O)C(c1ccccc1)C2CCCCN2,0
+CCCCC(CC)COS(=O)(=O)[O-],0
+Nc1ccccc1,0
+Cc1cccc(N)c1,0
+CN(C)CCN(Cc1cccs1)c2ccccn2,0
+CN(C)CCOC(C)(c1ccccc1)c2ccccn2,0
+Cc1cc(C)c(cc1(C))N=Nc3c(O)c(cc2cc(ccc23)S(=O)(=O)[O-])S(=O)(=O)[O-],0
+Cc1ccccc1(N),0
+CCC1(C(=O)N=C([O-])NC1(=O))c2ccccc2,0
+Nc5cc(cc6cc(c(N=Nc1ccc(cc1(O))c4ccc(N=Nc2c(O)c3c(N)cc(cc3(cc2S(=O)(=O)[O-]))S(=O)(=O)[O-])c(O)[c-]4)c(O)c56)S(=O)(=O)[O-])S(=O)(=O)[O-],0
+O=C1[N-]S(=O)(=O)c2ccccc12,0
+CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C,0
+C13(C4(C2(C5(C(C1(C2(Cl)Cl)Cl)(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,0
+CCOCCc1c(nc(N)[n+]2[nH]cnc12)c3ccccc3,0
diff --git a/data/hamster_carcinogenicity.csv b/data/hamster_carcinogenicity.csv
index d314193..52d89a3 100644
--- a/data/hamster_carcinogenicity.csv
+++ b/data/hamster_carcinogenicity.csv
@@ -1,86 +1,86 @@
SMILES, Hamster Carcinogenicity
-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=CNN=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)C5OC45,0
-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,1
-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
-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,1
-O=C(C(=C)C)OC,0
-CNN,1
-O=C(C1=CC=CN=C1)CCCN(N=O)C,0
-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
-N(CC(CO)O)(CC(O)C)N=O,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
+CC=O,true
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,true
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,true
+C1(N=CNN=1)N,false
+Br(=O)(=O)[O-].[K+],true
+[Cl-].[Cd+2].[Cl-],false
+O=S(=O)([O-])[O-].[Cd+2],false
+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,false
+ClCOC,true
+C=C(Cl)C=C,false
+Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,false
+O=C1OC2=C(C=CC=C2)C=C1,false
+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,true
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,false
+C=CCN(CC=C)N=O,true
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,false
+O=C(N(C)C)Cl,true
+CN(C)N,true
+N(NC)C.[H]Cl.[H]Cl,true
+CCO,false
+O=C(N(CC)N=O)NCCO,true
+O=C(N(CC)N=O)NCC(=O)C,true
+C=O,false
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,true
+O=CC1=CC=CO1,false
+OCC1CO1,true
+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,false
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,true
+NN,true
+OS(=O)(=O)O.NN,true
+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,true
+OCCNN,false
+O=C(C1=CC=NC=C1)NN,false
+OC(=O)C1=CC=NC=C1,false
+O=C(NC1=CC=CC(=C1)Cl)OC(C)C,false
+O=C(NC1=CC=CC=C1)OC(C)C,false
+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],false
+CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,false
+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,false
+CN(N)C=O,true
+O=C(C(=C)C)OC,false
+CNN,true
+O=C(C1=CC=CN=C1)CCCN(N=O)C,false
+CC1=CC(=O)NC(=S)N1,true
+CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,false
+O=N[O-].[Na+],false
+[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,true
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,true
+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],false
+N(CC(CO)O)(CC(O)C)N=O,true
+N(CC(CO)O)(CC(C)=O)N=O,true
+N(CC(CO)O)(CCO)N=O,false
+O=C(C)CN(N=O)CCO,true
+C1C(N(C(CN1N=O)C)C)C,true
+N(CC(C)=O)(CC=C)N=O,true
+N(CC(CO)O)(C)N=O,true
+O=NN1CCOCC1,true
+N1C=CC=C(C=1)C2N(N=O)CCC2,true
+C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,false
+O=NN1CCCCC1,true
+O=NN1CCCC1,true
+O=C(N(CC(C)=O)N=O)NCCCl,true
+N(C(=O)N)(N=O)CC(C)=O,true
+C1(CCN=C=S)=CC=CC=C1,false
+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,false
+C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,false
+O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,false
+C1(=CC(=C(O)C=C1)O)C(O)=O,false
+O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,false
+C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,false
+C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,false
+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,false
+ClC(=CCl)Cl,false
+NC(=O)OCC,true
+C=CCl,true
+N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,false
+C1(CN(CC(N1N=O)C)N=O)C,true
+N(CCN(C)C)(C)N=O,true
+C1(CN(N=O)CC(O1)C)C,true
+O1C(N(CC1C)N=O)=O,true
+CCOC(=O)N(C)N=O,true
+C1N(COC1)N=O,true
+O=C(N(CCC1=CC=CC=C1)N=O)N,true
+O=NN1CCC1,true
+F[B-](F)(F)F.[Na+],false
diff --git a/data/hamster_carcinogenicity.sdf b/data/hamster_carcinogenicity.sdf
new file mode 100644
index 0000000..df230d5
--- /dev/null
+++ b/data/hamster_carcinogenicity.sdf
@@ -0,0 +1,2805 @@
+
+
+
+ 3 2 0 0 0 0 0 0 0 0 1 V2000
+ 2.3030 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1515 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 5.7640 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0213 -1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8046 -2.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1296 -2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6712 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8878 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5629 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0213 -3.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7640 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6035 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4526 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4526 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6035 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3017 -3.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1509 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1509 -1.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 13 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 2 0 0 0 0
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 18 19 0 0 0 0 0 0 0 0 2 V2000
+ 3.2537 -3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2537 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4062 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4062 -4.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1011 -4.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9682 -0.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6649 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1011 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8866 -2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7006 -3.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0038 -3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5587 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6687 -2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7733 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5446 -5.0800 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.7644 -6.1527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 8.8656 -5.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 4 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 13 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 9 2 0 0 0 0
+ 8 10 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 16 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 2 0 0 0 0
+M CHG 2 16 1 17 -1
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 6 6 0 0 0 0 0 0 0 0 1 V2000
+ 1.3304 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1104 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 -1.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1104 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 2 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
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+ 5.9804 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3316 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.3044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 12 13 2 0 0 0 0
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 6 6 0 0 0 0 0 0 0 0 1 V2000
+ 2.2694 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2694 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9376 -1.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3409 -3.5516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9376 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 6 1 0 0 0 0
+ 4 5 2 0 0 0 0
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 6 4 0 0 0 0 0 0 0 0 2 V2000
+ 2.6600 -2.6600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6600 -1.3320 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.3280 -1.3320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6600 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9880 -1.3320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3320 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+M CHG 2 2 -1 6 1
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
diff --git a/data/hamster_carcinogenicity_with_errors.csv b/data/hamster_carcinogenicity_with_errors.csv
index 2537ac3..e4f97e5 100644
--- a/data/hamster_carcinogenicity_with_errors.csv
+++ b/data/hamster_carcinogenicity_with_errors.csv
@@ -1,3 +1,4 @@
+SMILES,Hamster Carcinogenicity
CC=O,1
CC=O,1
C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1
diff --git a/data/multicolumn.csv b/data/multicolumn.csv
index 551429e..2fa9a1c 100644
--- a/data/multicolumn.csv
+++ b/data/multicolumn.csv
@@ -1,5 +1,5 @@
SMILES, Hamster Carcinogenicity, numeric feature, classification, mixed, string
-CC=O , 1, 1, true , true , "test"
+c1ccccc1NN , 1, 1, true , true , "test"
C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O , 1, 2, false, 7.5 , "test"
O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1, 1, 3, true , 5 , "test"
C1(N=CNN=1)N , 0, 4, false, false, "test"
diff --git a/dataset.rb b/dataset.rb
index 17d15f2..077530b 100644
--- a/dataset.rb
+++ b/dataset.rb
@@ -6,6 +6,7 @@ require 'validate-owl'
class DatasetTest < Test::Unit::TestCase
def setup
+ @@subjectid = nil
@datasets = {
@@regression_training_dataset.uri => nil,
@@classification_training_dataset.uri => {
@@ -64,6 +65,11 @@ class DatasetTest < Test::Unit::TestCase
hamster_carc?
end
+ def test_sdf_with_multiple_features
+ uri = OpenTox::RestClientWrapper.post(CONFIG[:services]["opentox-dataset"], File.read("data/CPDBAS_v5c_1547_29Apr2008part.sdf") ,{:accept => "text/uri-list",:content_type => "chemical/x-mdl-sdfile", :subjectid => @@subjectid}).to_s.chomp
+ assert_kind_of URI::HTTP, URI.parse(uri)
+ end
+
def test_rest_csv
uri = OpenTox::RestClientWrapper.post(CONFIG[:services]["opentox-dataset"], {:file => File.new("data/hamster_carcinogenicity.csv")} ,{:accept => "text/uri-list", :subjectid => @@subjectid}).to_s.chomp
@dataset = OpenTox::Dataset.new uri, @@subjectid
@@ -137,6 +143,16 @@ class DatasetTest < Test::Unit::TestCase
end
end
+ def test_sdf
+ @datasets.each do |uri,data|
+ @dataset = OpenTox::Dataset.new(uri)
+ @dataset.load_all @@subjectid
+ sdf = @dataset.to_sdf
+ size = sdf.lines.to_a.select{|i| i == "$$$$\n"}.size
+ assert_equal size, data[:nr_compounds] if data
+ end
+ end
+
def test_csv
@datasets.each do |uri,data|
@dataset = OpenTox::Dataset.new(uri)
diff --git a/fminer.rb b/fminer.rb
index 966f918..0d3f9d3 100644
--- a/fminer.rb
+++ b/fminer.rb
@@ -3,44 +3,365 @@ require 'opentox-ruby'
require 'test/unit'
require 'validate-owl.rb'
+class Float
+ def round_to(x)
+ (self * 10**x).round.to_f / 10**x
+ end
+end
+
class FminerTest < Test::Unit::TestCase
+ def setup
+ @dump_dir = FileUtils.mkdir_p File.join(File.dirname(__FILE__),"dump",File.basename(__FILE__,".rb"))
+ FileUtils.mkdir_p File.join(File.dirname(__FILE__),"reference",File.basename(__FILE__,".rb"))
+ end
+
+ def cleanup # executed only when assertions succeed (teardown is called even when assertions fail)
+ FileUtils.cp @dumpfile, @dumpfile.sub(/dump/,"reference")
+ FileUtils.rm @dumpfile
+ @dataset.delete(@@subjectid)
+ end
+
+ def dump
+ @dataset = OpenTox::Dataset.find @dataset_uri, @@subjectid
+ @dumpfile = File.join(@dump_dir,caller[0][/`.*'/][1..-2])+".yaml"
+ File.open(@dumpfile,"w+"){|f| f.puts @dataset.to_yaml}
+ end
+
def test_bbrc
feature = @@classification_training_dataset.features.keys.first
- dataset_uri = OpenTox::Algorithm::Fminer::BBRC.new.run({:dataset_uri => @@classification_training_dataset.uri, :prediction_feature => feature, :subjectid => @@subjectid}).to_s
- d =OpenTox::Dataset.new dataset_uri, @@subjectid
- d.load_features(@@subjectid)
- assert_equal 52, d.features.size
- d.delete(@@subjectid)
+ @dataset_uri = OpenTox::Algorithm::Fminer::BBRC.new.run({:dataset_uri => @@classification_training_dataset.uri, :prediction_feature => feature, :subjectid => @@subjectid}).to_s
+ dump
+ assert_equal 41, @dataset.features.size # 32 bit
+ #assert_equal 52, @dataset.features.size
+ # assert no hit counts present
+ count=0
+ @dataset.data_entries.each { |c,e|
+ if c.to_s.scan('InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3').size > 0
+ e.each { |p,h|
+ if p.to_s.scan('bbrc/40').size>0
+ count += 1 if h[0] == 1
+ end
+ if p.to_s.scan('bbrc/29').size>0
+ count += 1 if h[0] == 1
+ end
+ if p.to_s.scan('bbrc/18').size>0
+ count += 1 if h[0] == 1
+ end
+ }
+ end
+ }
+ assert_equal 3, count
+
+ # assert some values
+ @dataset.features.each { |c,e|
+ if c.to_s.scan('feature/bbrc/31').size > 0
+ assert_equal e['http://www.opentox.org/api/1.1#effect'], 2
+ assert_equal e['http://www.opentox.org/api/1.1#pValue'].to_f.round_to(2), 0.97
+ assert_equal e['http://www.opentox.org/api/1.1#smarts'], "[#6&a]-[#6&a]:[#6&a]:[#6&a]:[#6&a]-[#7&A]"
+ end
+ }
+ cleanup
end
def test_regression_bbrc
feature = File.join @@regression_training_dataset.uri,"feature/LC50_mmol"
- dataset_uri = OpenTox::Algorithm::Fminer::BBRC.new.run({:dataset_uri => @@regression_training_dataset.uri, :prediction_feature => feature, :subjectid => @@subjectid, :feature_type=>"paths"}).to_s
- d =OpenTox::Dataset.new dataset_uri, @@subjectid
- d.load_features(@@subjectid)
- #assert_equal 185, d.features.size
- assert_equal 219, d.features.size
- d.delete(@@subjectid)
+ @dataset_uri = OpenTox::Algorithm::Fminer::BBRC.new.run({:dataset_uri => @@regression_training_dataset.uri, :prediction_feature => feature, :subjectid => @@subjectid, :feature_type=>"paths"}).to_s
+ dump
+ assert_equal 131, @dataset.features.size # 32 bit
+ #assert_equal 219, @dataset.features.size
+
+ # assert no hit counts present
+ count = 0
+ @dataset.data_entries.each { |c,e|
+ if c.to_s.scan('InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)').size > 0
+ e.each { |p,h|
+ if p.to_s.scan('bbrc/86').size>0
+ count += 1 if h[0] == 1
+ end
+ if p.to_s.scan('bbrc/54').size>0
+ count += 1 if h[0] == 1
+ end
+ if p.to_s.scan('bbrc/32').size>0
+ count += 1 if h[0] == 1
+ end
+ }
+ end
+ }
+ assert_equal 3, count
+
+ # assert some values
+ @dataset.features.each { |c,e|
+ if c.to_s.scan('feature/bbrc/188').size > 0
+ assert_equal e['http://www.opentox.org/api/1.1#effect'], "activating"
+ assert_equal e['http://www.opentox.org/api/1.1#pValue'].to_f.round_to(2), 1.0
+ assert_equal e['http://www.opentox.org/api/1.1#smarts'], "[#6&a]:[#6&a]:[#8&a]:[#6&a]:[#6&a]"
+ end
+ }
+
+ cleanup
end
def test_last
+
+ feature = @@classification_training_dataset.features.keys.first
+ @dataset_uri = OpenTox::Algorithm::Fminer::LAST.new.run({:dataset_uri => @@classification_training_dataset.uri, :prediction_feature => feature, :subjectid => @@subjectid}).to_s
+ dump
+ assert_in_delta 21, @dataset.features.size, 2 # 32 bit
+
+ # assert no hit counts present
+ count = 0
+ @dataset.data_entries.each { |c,e|
+ if c.to_s.scan('InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2').size > 0
+ e.each { |p,h|
+ if p.to_s.scan('last/11').size>0
+ count += 1 if h[0] == true
+ end
+ if p.to_s.scan('last/5').size>0
+ count += 1 if h[0] == true
+ end
+ if p.to_s.scan('last/13').size>0
+ count += 1 if h[0] == true
+ end
+ }
+ end
+ }
+ #assert_equal 3, count
+
+ # assert some values
+ #@dataset.features.each { |c,e|
+ # if c.to_s.scan('feature/last/3').size > 0
+ # assert_equal e['http://www.opentox.org/api/1.1#effect'], 2
+ # assert_equal e['http://www.opentox.org/api/1.1#pValue'].to_f.round_to(2), 0.99
+ # assert_equal e['http://www.opentox.org/api/1.1#smarts'], "[#8&A]=[#6&A]-[#6&A]-[#6&A]"
+ # end
+ #}
+ cleanup
+ end
+
+
+def test_regression_last
+ feature = File.join @@regression_training_dataset.uri,"feature/LC50_mmol"
+ @dataset_uri = OpenTox::Algorithm::Fminer::LAST.new.run({:dataset_uri => @@regression_training_dataset.uri, :prediction_feature => feature,
+ :min_frequency => 40,
+ :subjectid => @@subjectid}).to_s
+ dump
+ assert_in_delta 16, @dataset.features.size, 8
+
+
+ # assert no hit counts present
+ #count=0
+ #@dataset.data_entries.each { |c,e|
+ # if c.to_s.scan('InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3').size > 0
+ # e.each { |p,h|
+ # if p.to_s.scan('last/5').size>0
+ # count += 1 if h[0] == true
+ # end
+ # if p.to_s.scan('last/11').size>0
+ # count += 1 if h[0] == true
+ # end
+ # if p.to_s.scan('last/13').size>0
+ # count += 1 if h[0] == true
+ # end
+ # }
+ # end
+ #}
+ #assert_in_delta 3, count, 2
+
+ # assert some values
+ #@dataset.features.each { |c,e|
+ # if c.to_s.scan('feature/last/3').size > 0
+ # assert_equal e['http://www.opentox.org/api/1.1#effect'], "activating"
+ # assert_equal e['http://www.opentox.org/api/1.1#pValue'].to_f.round_to(2), 1.0
+ # assert_equal e['http://www.opentox.org/api/1.1#smarts'], "[#8&A]=[#6&A]-[#8&A]-[#6&A]"
+ # end
+ #}
+ cleanup
+end
+
+
+
+ def test_bbrc_rest_parameters_nr_hits
feature = @@classification_training_dataset.features.keys.first
- dataset_uri = OpenTox::Algorithm::Fminer::LAST.new.run({:dataset_uri => @@classification_training_dataset.uri, :prediction_feature => feature, :subjectid => @@subjectid}).to_s
- d =OpenTox::Dataset.new dataset_uri, @@subjectid
- d.load_features(@@subjectid)
- assert_equal 23, d.features.size
- d.delete(@@subjectid)
- end
-
-# Deactivated by AM because of efficiency problems (does not return)
-# def test_regression_last
-# feature = File.join @@regression_training_dataset.uri,"feature/LC50_mmol"
-# dataset_uri = OpenTox::Algorithm::Fminer::LAST.new.run({:dataset_uri => @@regression_training_dataset.uri, :prediction_feature => feature, :subjectid => @@subjectid}).to_s
-# d =OpenTox::Dataset.new dataset_uri, @@subjectid
-# d.load_features(@@subjectid)
-# assert_equal 4, d.features.size
-# d.delete(@@subjectid)
-# end
+ @dataset_uri = OpenTox::RestClientWrapper.post(File.join(CONFIG[:services]["opentox-algorithm"],"fminer","bbrc"),{
+ "dataset_uri" => @@classification_training_dataset.uri,
+ "prediction_feature" => feature,
+ "nr_hits" => true,
+ :subjectid => @@subjectid })
+ dump
+ assert_equal 41, @dataset.features.size # 32 bit
+ #assert_equal 52, @dataset.features.size
+
+ # assert hit counts present
+ @dataset.data_entries.each { |c,e|
+ if c.to_s.scan('InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H').size > 0
+ e.each { |p,h|
+ if p.to_s.scan('bbrc/39').size>0
+ assert_equal 6, h[0]
+ end
+ if p.to_s.scan('bbrc/18').size>0
+ assert_equal 5, h[0]
+ end
+ if p.to_s.scan('bbrc/38').size>0
+ assert_equal 14, h[0]
+ end
+ }
+ end
+ }
+
+ # assert some values
+ @dataset.features.each { |c,e|
+ if c.to_s.scan('feature/bbrc/31').size > 0
+ assert_equal e['http://www.opentox.org/api/1.1#effect'], 2
+ assert_equal e['http://www.opentox.org/api/1.1#pValue'].to_f.round_to(2), 0.97
+ assert_equal e['http://www.opentox.org/api/1.1#smarts'], "[#6&a]-[#6&a]:[#6&a]:[#6&a]:[#6&a]-[#7&A]"
+ end
+ }
+
+ cleanup
+ end
+
+ def test_bbrc_rest_parameters_bb_false
+ feature = @@classification_training_dataset.features.keys.first
+ @dataset_uri = OpenTox::RestClientWrapper.post(File.join(CONFIG[:services]["opentox-algorithm"],"fminer","bbrc"),{
+ "dataset_uri" => @@classification_training_dataset.uri,
+ "prediction_feature" => feature,
+ "backbone" => false,
+ :subjectid => @@subjectid })
+ dump
+ assert_equal 139, @dataset.features.size # 32 bit
+ #assert_equal 52, @dataset.features.size
+
+ # assert no hit counts present
+ count=0
+ @dataset.data_entries.each { |c,e|
+ if c.to_s.scan('InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3').size > 0
+ e.each { |p,h|
+ if p.to_s.scan('bbrc/113').size>0
+ count += 1 if h[0] == 1
+ end
+ if p.to_s.scan('bbrc/99').size>0
+ count += 1 if h[0] == 1
+ end
+ if p.to_s.scan('bbrc/77').size>0
+ count += 1 if h[0] == 1
+ end
+ }
+ end
+ }
+ assert_equal 3, count
+
+
+ # assert some values
+ @dataset.features.each { |c,e|
+ if c.to_s.scan('feature/bbrc/31').size > 0
+ assert_equal e['http://www.opentox.org/api/1.1#effect'], 2
+ assert_equal e['http://www.opentox.org/api/1.1#pValue'].to_f.round_to(2), 0.99
+ assert_equal e['http://www.opentox.org/api/1.1#smarts'], "[#8&A]-[#6&A]-[#7&A]-[#7&A]=[#8&A]"
+ end
+ }
+
+ cleanup
+ end
+
+ def test_bbrc_multinomial
+ feature = @@multinomial_training_dataset.features.keys.first
+ @dataset_uri = OpenTox::Algorithm::Fminer::BBRC.new.run({:dataset_uri => @@multinomial_training_dataset.uri, :prediction_feature => feature, :subjectid => @@subjectid}).to_s
+ dump
+ assert_equal 152, @dataset.features.size # 32 bit
+
+ #assert no hit counts present
+ count=0
+ @dataset.data_entries.each { |c,e|
+ if c.to_s.scan('InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H').size > 0
+ e.each { |p,h|
+ if p.to_s.scan('bbrc/37').size>0
+ count += 1 if h[0] == 1
+ end
+ if p.to_s.scan('bbrc/38').size>0
+ count += 1 if h[0] == 1
+ end
+ if p.to_s.scan('bbrc/39').size>0
+ count += 1 if h[0] == 1
+ end
+ }
+ end
+ }
+ assert_equal 3, count
+
+ # assert some values
+ @dataset.features.each { |c,e|
+ if c.to_s.scan('feature/bbrc/0').size > 0
+ assert_equal e['http://www.opentox.org/api/1.1#effect'], 2
+ assert_equal e['http://www.opentox.org/api/1.1#pValue'].to_f.round_to(2), 1.00
+ assert_equal e['http://www.opentox.org/api/1.1#smarts'], "[#6&A]-[#6&A](=[#6&A])(-[#6&A])"
+ end
+ }
+ @dataset.features.each { |c,e|
+ if c.to_s.scan('feature/bbrc/92').size > 0
+ assert_equal e['http://www.opentox.org/api/1.1#effect'], 1
+ assert_equal e['http://www.opentox.org/api/1.1#pValue'].to_f.round_to(2), 0.99
+ assert_equal e['http://www.opentox.org/api/1.1#smarts'], "[#7&A]-[#6&a](:[#6&a]:[#6&a]:[#6&a])(:[#6&a]:[#6&a]-[#16&A])"
+ end
+ }
+ @dataset.features.each { |c,e|
+ if c.to_s.scan('feature/bbrc/42').size > 0
+ assert_equal e['http://www.opentox.org/api/1.1#effect'], 3
+ assert_equal e['http://www.opentox.org/api/1.1#pValue'].to_f.round_to(2), 0.99
+ assert_equal e['http://www.opentox.org/api/1.1#smarts'], "[#6&a]:[#6&a]:[#6&a]:[#6&a]:[#6&a]:[#7&a]:[#6&a]"
+ end
+ }
+ cleanup
+ end
+
+ def test_last_multinomial
+ feature = @@multinomial_training_dataset.features.keys.first
+ @dataset_uri = OpenTox::Algorithm::Fminer::LAST.new.run({:dataset_uri => @@multinomial_training_dataset.uri, :prediction_feature => feature, :subjectid => @@subjectid}).to_s
+ dump
+ assert_in_delta 138, @dataset.features.size, 2 # 32 bit
+
+ #assert no hit counts present
+ count=0
+ @dataset.data_entries.each { |c,e|
+ if c.to_s.scan('InChI=1S/C7H6N2O4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,8H2,(H,10,11)').size > 0
+ e.each { |p,h|
+ if p.to_s.scan('last/127').size>0
+ count += 1 if h[0] == true
+ end
+ if p.to_s.scan('last/54').size>0
+ count += 1 if h[0] == true
+ end
+ if p.to_s.scan('last/120').size>0
+ count += 1 if h[0] == true
+ end
+ }
+ end
+ }
+ #assert_equal 3, count
+
+ # assert some values
+ #@dataset.features.each { |c,e|
+ # if c.to_s.scan('feature/last/54').size > 0
+ # assert_equal e['http://www.opentox.org/api/1.1#effect'], 1
+ # assert_equal e['http://www.opentox.org/api/1.1#pValue'].to_f.round_to(2), 0.99
+ # assert_equal e['http://www.opentox.org/api/1.1#smarts'], "[#7&A;$([#7&A](=[#8&A])=[#8&A]),$([#7&A](-[#6&a])=[#8&A])](~*)=[#8&A]"
+ # end
+ #}
+ #@dataset.features.each { |c,e|
+ # if c.to_s.scan('feature/last/48').size > 0
+ # assert_equal e['http://www.opentox.org/api/1.1#effect'], 2
+ # assert_equal e['http://www.opentox.org/api/1.1#pValue'].to_f.round_to(2), 0.99
+ # assert_equal e['http://www.opentox.org/api/1.1#smarts'], "[#6&A]=[#6&A](-[#6&A])-[#6&A]"
+ # end
+ #}
+ #@dataset.features.each { |c,e|
+ # if c.to_s.scan('feature/bbrc/76').size > 0
+ # assert_equal e['http://www.opentox.org/api/1.1#effect'], "2"
+ # assert_equal e['http://www.opentox.org/api/1.1#pValue'].to_f.round_to(2), 0.0
+ # assert_equal e['http://www.opentox.org/api/1.1#smarts'], "[#7&A]-[#6&a]:[#6&a]:[#6&a](-[#16&A;$([#16&A](-,=[#8&A])-[#6&a]),$([#16&A](=[#8&A])-[#6&a])](~*)):[#6&a]:[#6&a;$([#6&a](:[#6&a])(:[#6&a]):[#6&a]),$([#6&a](:[#6&a])(:[#6&a]):[#6&a])](~*)(~*):[#6&a]:[#6&a]"
+ # end
+ #}
+ cleanup
+ end
end
diff --git a/lazar.rb b/lazar.rb
index b646ad0..57f6842 100644
--- a/lazar.rb
+++ b/lazar.rb
@@ -1,6 +1,7 @@
require 'rubygems'
require 'opentox-ruby'
require 'test/unit'
+require "./validate-owl.rb"
class Float
def round_to(x)
@@ -12,81 +13,194 @@ class LazarTest < Test::Unit::TestCase
def setup
@predictions = []
- @models = []
+ @compounds = []
+ @files = []
+ @dump_dir = FileUtils.mkdir_p File.join(File.dirname(__FILE__),"dump",File.basename(__FILE__,".rb"))
+ FileUtils.mkdir_p File.join(File.dirname(__FILE__),"reference",File.basename(__FILE__,".rb"))
end
- def teardown
- @predictions.each {|p| p.delete(@@subjectid)}
- @models.each {|m| m.delete(@@subjectid)}
+ def dump(object,file)
+ @files << file
+ FileUtils.mkdir_p File.dirname(file)
+ File.open(file,"w+"){|f| f.puts object.to_yaml}
end
-=begin
-=end
- def test_create_regression_model
- model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => @@regression_training_dataset.uri, :subjectid => @@subjectid}).to_s
- lazar = OpenTox::Model::Lazar.find model_uri, @@subjectid
- @models << lazar
- compound = OpenTox::Compound.from_smiles("c1ccccc1NN")
- prediction_uri = lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid).to_s
+ def create_model(params)
+ params[:subjectid] = @@subjectid
+ model_uri = OpenTox::Algorithm::Lazar.new.run(params).to_s
+ @model = OpenTox::Model::Lazar.find model_uri, @@subjectid
+ dump @model, File.join(@dump_dir,caller[0][/`.*'/][1..-2],"model")+".yaml"
+ end
+
+ def predict_compound(compound)
+ @compounds << compound
+ prediction_uri = @model.run(:compound_uri => compound.uri, :subjectid => @@subjectid)
prediction = OpenTox::LazarPrediction.find(prediction_uri, @@subjectid)
@predictions << prediction
- #assert_equal prediction.value(compound).round_to(4), 0.3469.round_to(4)
- assert_equal prediction.value(compound).round_to(4), 0.3996.round_to(4)
- #assert_equal prediction.confidence(compound).round_to(4), 0.3223.round_to(4)
- assert_equal prediction.confidence(compound).round_to(4), 0.2758.round_to(4)
- #assert_equal prediction.neighbors(compound).size, 73
- assert_equal prediction.neighbors(compound).size, 61
- assert_equal 219, lazar.features.size
- #assert_equal 185, lazar.features.size
+ dump prediction, File.join(@dump_dir,caller[0][/`.*'/][1..-2],"compound_prediction")+@compounds.size.to_s+".yaml"
end
- def test_classification_model
-
- # create model
- model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => @@classification_training_dataset.uri, :subjectid => @@subjectid}).to_s
- lazar = OpenTox::Model::Lazar.find model_uri, @@subjectid
- @models << lazar
- assert_equal lazar.features.size, 52
-
- # single prediction
- compound = OpenTox::Compound.from_smiles("c1ccccc1NN")
- prediction_uri = lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid)
+ def predict_dataset(dataset)
+ prediction_uri = @model.run(:dataset_uri => dataset.uri, :subjectid => @@subjectid)
prediction = OpenTox::LazarPrediction.find(prediction_uri, @@subjectid)
@predictions << prediction
- assert_equal prediction.value(compound), false
- assert_equal prediction.confidence(compound).round_to(4), 0.3067.round_to(4)
- assert_equal prediction.neighbors(compound).size, 14
+ dump prediction, File.join(@dump_dir,caller[0][/`.*'/][1..-2],"dataset_prediction")+".yaml"
+ end
- # dataset activity
- compound = OpenTox::Compound.from_smiles("CNN")
- prediction_uri = lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid)
- prediction = OpenTox::LazarPrediction.find prediction_uri, @@subjectid
- @predictions << prediction
- assert !prediction.measured_activities(compound).empty?
- assert_equal prediction.measured_activities(compound).first, true
- assert prediction.value(compound).nil?
+ def cleanup # executed only when assertions succeed (teardown is called even when assertions fail)
+ @files.each do |f|
+ reference = f.sub(/dump/,"reference")
+ FileUtils.mkdir_p File.dirname(reference)
+ FileUtils.cp f, reference
+ FileUtils.rm f
+ end
+ @predictions.each do |dataset|
+ dataset.delete(@@subjectid)
+ end
+ @model.delete(@@subjectid)
+ end
+=begin
+=end
+ def test_create_regression_model
+ create_model :dataset_uri => @@regression_training_dataset.uri
+ predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
+ assert_equal 0.421.round_to(2), @predictions.first.value(@compounds.first).round_to(2)
+ assert_equal 0.262.round_to(3), @predictions.first.confidence(@compounds.first).round_to(3)
+ assert_equal 123, @predictions.first.neighbors(@compounds.first).size
+ cleanup
+ end
+
+ def test_create_regression_prop_model
+ create_model :dataset_uri => @@regression_training_dataset.uri, :local_svm_kernel => "propositionalized"
+ predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
+ assert_equal 0.262.round_to(3), @predictions.first.confidence(@compounds.first).round_to(3)
+ assert_equal 123, @predictions.first.neighbors(@compounds.first).size
+ assert_equal 131, @model.features.size
+ cleanup
+ end
+
+ def test_classification_model
+ create_model :dataset_uri => @@classification_training_dataset.uri
+ # single prediction
+ predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
+ # dataset activity
+ predict_compound OpenTox::Compound.from_smiles("CNN")
# dataset prediction
- test_dataset = OpenTox::Dataset.create_from_csv_file("data/multicolumn.csv", @@subjectid)
- prediction = OpenTox::LazarPrediction.find lazar.run(:dataset_uri => test_dataset.uri, :subjectid => @@subjectid), @@subjectid
- @predictions << prediction
- assert_equal prediction.compounds.size, 4
- compound = OpenTox::Compound.from_smiles "CC(=Nc1ccc2c(c1)Cc1ccccc21)O"
- assert_equal prediction.value(compound), nil
- assert_equal prediction.measured_activities(compound).first, true
+ predict_dataset OpenTox::Dataset.create_from_csv_file("data/multicolumn.csv", @@subjectid)
+ # assertions
+ # single prediction
+ assert_equal "false", @predictions[0].value(@compounds[0])
+ assert_equal 0.2938.round_to(4), @predictions[0].confidence(@compounds[0]).round_to(4)
+ assert_equal 16, @predictions[0].neighbors(@compounds[0]).size
+ # dataset activity
+ assert !@predictions[1].measured_activities(@compounds[1]).empty?
+ assert_equal "true", @predictions[1].measured_activities(@compounds[1]).first.to_s
+ assert @predictions[1].value(@compounds[1]).nil?
+ # dataset prediction
+ c = OpenTox::Compound.from_smiles("CC(=Nc1ccc2c(c1)Cc1ccccc21)O")
+ assert_equal nil, @predictions[2].value(c)
+ assert_equal "true", @predictions[2].measured_activities(c).first.to_s
+ c = OpenTox::Compound.from_smiles("c1ccccc1NN")
+ assert_equal "false", @predictions[2].value(c)
+ assert_equal 0.2938.round_to(4) , @predictions[2].confidence(c).round_to(4)
+ # model
+ assert_equal 41, @model.features.size
+ cleanup
+ end
+
+ def test_classification_svm_model
+
+ create_model :dataset_uri => @@classification_training_dataset.uri, :prediction_algorithm => "local_svm_classification"
+ predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
+ predict_dataset OpenTox::Dataset.create_from_csv_file("data/multicolumn.csv", @@subjectid)
+
+ assert_equal "false", @predictions[0].value(@compounds[0])
+ assert_equal 0.3952.round_to(4), @predictions[0].confidence(@compounds[0]).round_to(4)
+ assert_equal 16, @predictions[0].neighbors(@compounds[0]).size
+
+ c = OpenTox::Compound.from_smiles("c1ccccc1NN")
+ assert_equal 4, @predictions[1].compounds.size
+ assert_equal "false", @predictions[1].value(c)
+
+ assert_equal 41, @model.features.size
+ cleanup
+ end
+
+ def test_classification_svm_prop_model
+
+ create_model :dataset_uri => @@classification_training_dataset.uri, :prediction_algorithm => "local_svm_classification", :local_svm_kernel => "propositionalized"
+ predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
+ predict_dataset OpenTox::Dataset.create_from_csv_file("data/multicolumn.csv", @@subjectid)
+
+ assert_equal "false", @predictions[0].value(@compounds[0])
+ #assert_equal 0.2938.round_to(4), @predictions[0].confidence(@compounds[0]).round_to(4)
+ assert_equal 0.3952.round_to(4), @predictions[0].confidence(@compounds[0]).round_to(4)
+ assert_equal 16, @predictions[0].neighbors(@compounds[0]).size
+
+ c = OpenTox::Compound.from_smiles("c1ccccc1NN")
+ assert_equal 4, @predictions[1].compounds.size
+ assert_equal "false", @predictions[1].value(c)
+
+ assert_equal 41, @model.features.size
+ cleanup
+ end
+
+ def test_regression_mlr_prop_model
+ create_model :dataset_uri => @@regression_training_dataset.uri, :prediction_algorithm => "local_mlr_prop"
+ predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
+ assert_equal 0.262, @predictions.first.confidence(@compounds.first).round_to(3)
+ assert_equal 0.168, @predictions.first.value(@compounds.first).round_to(3)
+ assert_equal 123, @predictions.first.neighbors(@compounds.first).size
+ assert_equal 131, @model.features.size
+ end
+
+ def test_regression_mlr_prop_conf_stdev
+ create_model :dataset_uri => @@regression_training_dataset.uri, :prediction_algorithm => "local_mlr_prop", :conf_stdev => "true"
+ predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
+ assert_equal 0.056, @predictions.first.confidence(@compounds.first).round_to(3)
+ assert_equal 0.168, @predictions.first.value(@compounds.first).round_to(3)
+ assert_equal 123, @predictions.first.neighbors(@compounds.first).size
+ assert_equal 131, @model.features.size
+ end
+
+
+ def test_regression_mlr_prop_weighted_model
+ create_model :dataset_uri => @@regression_training_dataset.uri, :prediction_algorithm => "local_mlr_prop", :nr_hits => "true"
+ predict_compound OpenTox::Compound.from_smiles("c1ccccc1NN")
+ assert_equal 0.453, @predictions.first.confidence(@compounds.first).round_to(3)
+ assert_equal 0.265, @predictions.first.value(@compounds.first).round_to(3)
+ assert_equal 253, @predictions.first.neighbors(@compounds.first).size
+ assert_equal 131, @model.features.size
+ end
+
+ def test_conf_stdev
+ params = {:sims => [0.6,0.72,0.8], :acts => [1,1,1], :neighbors => [1,1,1], :conf_stdev => true} # stdev = 0
+ params2 = {:sims => [0.6,0.7,0.8], :acts => [3.4,2,0.6], :neighbors => [1,1,1,1], :conf_stdev => true } # stev ~ 1.4
+ params3 = {:sims => [0.6,0.7,0.8], :acts => [1,1,1], :neighbors => [1,1,1], }
+ params4 = {:sims => [0.6,0.7,0.8], :acts => [3.4,2,0.6], :neighbors => [1,1,1] }
+ 2.times {
+ assert_in_delta OpenTox::Algorithm::Neighbors::get_confidence(params), 0.72, 0.0001
+ assert_in_delta OpenTox::Algorithm::Neighbors::get_confidence(params2), 0.172617874759125, 0.0001
+ assert_in_delta OpenTox::Algorithm::Neighbors::get_confidence(params3), 0.7, 0.0001
+ assert_in_delta OpenTox::Algorithm::Neighbors::get_confidence(params4), 0.7, 0.0001
+ }
end
+
=begin
def test_ambit_classification_model
# create model
- dataset_uri = "http://apps.ideaconsult.net:8080/ambit2/dataset/9"
+ dataset_uri = "http://apps.ideaconsult.net:8080/ambit2/dataset/9?max=400"
feature_uri ="http://apps.ideaconsult.net:8080/ambit2/feature/21573"
#model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => dataset_uri, :prediction_feature => feature_uri}).to_s
#lazar = OpenTox::Model::Lazar.find model_uri
model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => dataset_uri, :prediction_feature => feature_uri, :subjectid => @@subjectid}).to_s
+ validate_owl model_uri,@@subjectid
lazar = OpenTox::Model::Lazar.find model_uri, @@subjectid
- assert_equal lazar.features.size, 6609
+ puts lazar.features.size
+ assert_equal lazar.features.size, 1874
#puts "Model: #{lazar.uri}"
#puts lazar.features.size
@@ -98,7 +212,7 @@ class LazarTest < Test::Unit::TestCase
prediction = OpenTox::LazarPrediction.find(prediction_uri, @@subjectid)
#puts "Prediction: #{prediction.uri}"
#puts prediction.value(compound)
- assert_equal prediction.value(compound), true
+ assert_equal prediction.value(compound), "3.0"
#puts @prediction.confidence(compound).round_to(4)
#assert_equal @prediction.confidence(compound).round_to(4), 0.3005.round_to(4)
#assert_equal @prediction.neighbors(compound).size, 15
diff --git a/toxcreate.rb b/toxcreate.rb
index 8287140..de9ab59 100644
--- a/toxcreate.rb
+++ b/toxcreate.rb
@@ -4,26 +4,26 @@ require 'opentox-ruby'
require 'test/unit'
require 'akephalos'
require 'capybara/dsl'
-Capybara.default_driver = :akephalos
+Capybara.default_driver = :akephalos # use this without visual inspection
#Capybara.default_driver = :selenium # use this for visual inspection
Capybara.run_server = false
-Capybara.default_wait_time = 600
-
+Capybara.default_wait_time = 1000
+#Capybara.javascript_driver = :selenium
class ToxCreateTest < Test::Unit::TestCase
include Capybara
def setup
- @user = "test_ch"
- @password = "test_ch"
+ @user = "guest"
+ @password = "guest"
end
def teardown
end
=begin
- def test_login
+ def test_01_login
visit File.join(CONFIG[:services]["opentox-toxcreate"], "login")
click_on "Login"
puts "Login without credentials"
@@ -42,76 +42,150 @@ class ToxCreateTest < Test::Unit::TestCase
puts "Login as user guest"
assert page.has_content? "Welcome guest!"
end
-
-
- def test_predict # works only with selenium
- visit CONFIG[:services]["opentox-toxcreate"]
- click_on "Predict"
- fill_in "or enter a Name, InChI, Smiles, CAS, ...", :with => "NNc1ccccc1"
- check "hamster_carcinogenicity"
- click_button "Predict"
- assert page.has_content? "false"
- assert page.has_content? "0.294"
- click_on "Details"
- assert page.has_content? "0.875"
- end
=end
-
- def test_toxcreate # works only with akephalos
+ def test_02_toxcreate # works only with akephalos
+ Capybara.current_driver = :akephalos
#login(@browser, @user, @password)
visit CONFIG[:services]["opentox-toxcreate"]
assert page.has_content?('Upload training data')
- attach_file('file', "./data/hamster_carcinogenicity.csv")
+ attach_file('file', "./data/hamster_carcinogenicity.mini.csv")
click_on "Create model"
- assert first("h2").has_content? 'hamster_carcinogenicity'
+ assert first("h2").has_content? "hamster_carcinogenicity"
time = 0
- while first(".model_status").has_no_content?("Completed") and time < 120 do
+ while (first(".model_status").has_no_content?("Completed") and first(".model_status").has_no_content?("Error")) do
sleep 5
time +=5
end
assert first(".model_status").has_content?("Completed")
- click_on "Predict"
- fill_in "or enter a Name, InChI, Smiles, CAS, ...", :with => "NNc1ccccc1"
- check "hamster_carcinogenicity"
- #click_button "Predict"
+ end
+
+ def test_03_predict
+ Capybara.register_driver :akephalos do |app|
+ Capybara::Driver::Akephalos.new(app, :validate_scripts => false)
+ end
+ session = Capybara::Session.new(:akephalos)
+ session.visit CONFIG[:services]["opentox-toxcreate"]
+ session.click_on "Predict"
+ session.fill_in "or enter a Name, InChI, Smiles, CAS, ...", :with => "NNc1ccccc1"
+ session.check "hamster_carcinogenicity"
+ session.click_button "Predict"
+ assert session.has_content? "inactive"
+ session.click_on "Confidence"
+ assert session.has_content? "Indicates the applicability domain of a model"
+ session.click_on "Details"
+
#assert page.has_content? "false"
- #assert page.has_content? "0.294"
- #click_on "Details"
+ #assert page.has_content? "0.294"
#assert page.has_content? "0.875"
end
-
=begin
- def test_multi_cell_call
- login(@browser, @user, @password)
- @browser.goto CONFIG[:services]["opentox-toxcreate"]
- @browser.file_field(:id, "file").set(`pwd`.chomp+"/data/multi_cell_call.csv")
- @browser.button(:value, "Create model").click
- # wait until validation is completed
- # check results (links, reports, results)
- puts @browser.url
+ def test_04_inspect_policies
+ Capybara.current_driver = :selenium
+ visit CONFIG[:services]["opentox-toxcreate"]
+ click_on "Inspect"
+ assert first('h2').has_content? 'hamster_carcinogenicity'
+ click_on "edit"
+ click_on "manage policy"
+ within(:xpath, '//form[contains(@id, "form_policy_group_member_")]') do
+ find(:xpath, './/input[5]').click
+ click_on "update"
+ end
+ sleep 5
+ end
+
+ def test_05_inspect_policies
+ Capybara.current_driver = :selenium
+ visit CONFIG[:services]["opentox-toxcreate"]
+ click_on "Inspect"
+ assert first('h2').has_content? 'hamster_carcinogenicity'
+ click_on "edit"
+ click_on "manage policy"
+
+ within(:xpath, '//form[contains(@id, "form_policy_group_member_")]') do
+ find(:xpath, './/input[4]').click
+ click_on "update"
+ end
+ sleep 5
+ end
+
+ def test_06_inspect_policies
+ Capybara.current_driver = :selenium
+ visit CONFIG[:services]["opentox-toxcreate"]
+ click_on "Inspect"
+ assert first('h2').has_content? 'hamster_carcinogenicity'
+ click_on "edit"
+ click_on "manage policy"
+ within(:xpath, '//form[contains(@id, "form_development")]') do
+ find(:xpath, './/input[4]').click
+ click_on "add"
+ end
+ sleep 5
+ end
+
+ def test_07_inspect_policies
+ Capybara.current_driver = :selenium
+ visit CONFIG[:services]["opentox-toxcreate"]
+ click_on "Inspect"
+ assert first('h2').has_content? 'hamster_carcinogenicity'
+ click_on "edit"
+ click_on "manage policy"
+ within(:xpath, '//form[contains(@id, "form_policy_group_development_")]') do
+ find(:xpath, './/input[3]').click
+ click_on "update"
+ end
+ sleep 5
+ page.evaluate_script('window.confirm = function() { return true; }')
+ click_on "delete"
+ end
+
+=begin
+ def test_08_multi_cell_call
+ #login(@browser, @user, @password)
+ Capybara.current_driver = :akephalos
+ visit CONFIG[:services]["opentox-toxcreate"]
+ assert page.has_content?('Upload training data')
+ attach_file('file', "./data/multi_cell_call.csv")
+ click_on "Create model"
end
- def test_kazius
- login(@browser, @user, @password)
- @browser.goto CONFIG[:services]["opentox-toxcreate"]
- @browser.file_field(:id, "file").set(`pwd`.chomp+"/data/kazius.csv")
- @browser.button(:value, "Create model").click
+ def test_09_kazius
+ Capybara.current_driver = :akephalos
+ #login(@browser, @user, @password)
+ visit CONFIG[:services]["opentox-toxcreate"]
+ assert page.has_content?('Upload training data')
+ attach_file('file', "./data/kazius.csv")
# wait until validation is completed
# check results (links, reports, results)
puts @browser.url
end
- def test_parallel_models
- login(@browser, @user, @password)
+ def test_10_parallel_models
+ #login(@browser, @user, @password)
10.times do
- @browser.goto CONFIG[:services]["opentox-toxcreate"]
- @browser.file_field(:id, "file").set(`pwd`.chomp+"/data/hamster_carcinogenicity.csv")
- @browser.button(:value, "Create model").click
+ visit CONFIG[:services]["opentox-toxcreate"]
+ assert page.has_content?('Upload training data')
+ attach_file('file', "./data/multi_cell_call.csv")
+ click_on "Create model"
+ end
+ end
+ # raises capybara errors, but gui works from browser
+ def test_11_toxcreate_sdf # works only with akephalos
+ Capybara.current_driver = :akephalos
+ #login(@browser, @user, @password)
+ visit CONFIG[:services]["opentox-toxcreate"]
+ assert page.has_content?('Upload training data')
+ attach_file('file', "./data/hamster_carcinogenicity.sdf")
+ click_on "Create model"
+ assert first("h2").has_content? "hamster_carcinogenicity"
+ time = 0
+ while first(".model_status").has_no_content?("Completed") do
+ sleep 5
+ time +=5
end
- #@browser.close
+ assert first(".model_status").has_content?("Completed")
end
=end
-end
+
=begin
def login(browser, user, password)
@@ -120,4 +194,6 @@ def login(browser, user, password)
browser.text_field(:id, "password").set(password)
browser.button(:value, "Login").click
end
+
=end
+end
diff --git a/transform.rb b/transform.rb
new file mode 100644
index 0000000..a00f87d
--- /dev/null
+++ b/transform.rb
@@ -0,0 +1,55 @@
+require 'rubygems'
+require 'opentox-ruby'
+require 'test/unit'
+
+
+class TransformTest < Test::Unit::TestCase
+
+def test_mlr
+ 2.times {
+ n_prop = [ [1,1], [2,2], [3,3] ] # erste WH
+ acts = [ 3,2,3 ] # should yield a constant y=2.8
+ sims = [ 4,2,4 ] # move constant closer to 3.0
+ q_prop = [0.5,0.5] # extrapolation
+ params={:n_prop => n_prop, :q_prop => q_prop, :sims => sims, :acts => acts}
+
+ prediction = OpenTox::Algorithm::Neighbors.mlr(params)
+ assert_in_delta prediction, 2.8, 1.0E-10 # small deviations, don't know why
+
+ q_prop = [1.5,1.5] # interpolation
+ prediction = OpenTox::Algorithm::Neighbors.mlr(params)
+ assert_in_delta prediction, 2.8, 1.0E-10 # small deviations, don't know why
+ }
+end
+
+# def test_pca
+#
+# d = GSL::Matrix.alloc([1,1.1,2,1.9,3,3.3], 3, 2)
+# td = GSL::Matrix.alloc([-1.3421074161875, -0.127000127000191, 1.46910754318769],3,1)
+# ev = GSL::Matrix.alloc([0.707106781186548, 0.707106781186548], 2, 1)
+# rd = GSL::Matrix.alloc([1.05098674493306, 1.043223563717, 1.91019734898661, 2.0, 3.03881590608033, 3.256776436283], 3, 2)
+#
+# # Lossy
+# 2.times do # repeat to ensure idempotency
+# pca = OpenTox::Algorithm::Transform::PCA.new(d, 0.05)
+# assert_equal pca.data_matrix, d
+# assert_equal pca.data_transformed_matrix, td
+# assert_equal pca.eigenvector_matrix, ev
+# assert_equal pca.restore, rd
+# end
+#
+# td = GSL::Matrix.alloc([-1.3421074161875, 0.0721061461855949, -0.127000127000191, -0.127000127000191, 1.46910754318769, 0.0548939808145955],3,2)
+# ev = GSL::Matrix.alloc([0.707106781186548, -0.707106781186548, 0.707106781186548, 0.707106781186548], 2, 2)
+#
+# # Lossless
+# 2.times do
+# pca = OpenTox::Algorithm::Transform::PCA.new(d, 0.0)
+# assert_equal pca.data_matrix, d
+# assert_equal pca.data_transformed_matrix, td
+# assert_equal pca.eigenvector_matrix, ev
+# assert_equal pca.restore, d
+# end
+#
+# end
+
+end
diff --git a/validate-owl.rb b/validate-owl.rb
index e219d58..2152e7d 100644
--- a/validate-owl.rb
+++ b/validate-owl.rb
@@ -2,7 +2,11 @@ def validate_owl(uri, subjectid=nil)
if validator_available?
owl = OpenTox::RestClientWrapper.get(uri,{:accept => "application/rdf+xml",:subjectid => subjectid}, nil, false)
html = OpenTox::RestClientWrapper.post("http://www.mygrid.org.uk/OWL/Validator",{:rdf => owl, :level => "DL",:subjectid => subjectid})
- assert_match(/YES/,html)
+ # assert_match(/YES/,html)
+ # avoid verbose html output if validation fails
+ owl_dl = false
+ owl_dl = true if html =~ /YES/
+ assert_equal true, owl_dl, "Invalid OWL-DL: #{uri}"
else
puts "http://www.mygrid.org.uk/OWL/Validator offline"
end
diff --git a/validation.rb b/validation.rb
index 14ef5ee..fbfa76d 100644
--- a/validation.rb
+++ b/validation.rb
@@ -10,11 +10,6 @@ require 'validation_util.rb'
#LOGGER.datetime_format = "%Y-%m-%d %H:%M:%S "
#LOGGER.formatter = Logger::Formatter.new
-module Sinatra
- set :raise_errors, false
- set :show_exceptions, false
-end
-
class Exception
def message
errorCause ? errorCause.to_yaml : to_s
@@ -22,7 +17,35 @@ class Exception
end
class ValidationTest < Test::Unit::TestCase
-
+
+ @@delete = true
+ #@@feature_types = ["bbrc", "last"]
+ @@feature_types = ["bbrc"]
+ @@qmrf_test = true
+ @@data = []
+ @@data << { :type => :crossvalidation,
+ :data => "http://apps.ideaconsult.net:8080/ambit2/dataset/272?max=100",
+ :feat => "http://apps.ideaconsult.net:8080/ambit2/feature/26221",
+ :info => "http://apps.ideaconsult.net:8080/ambit2/dataset/272?max=100" }
+ @@data << { :type => :training_test_validation,
+ :train_data => "http://apps.ideaconsult.net:8080/ambit2/dataset/272?page=0&pagesize=150",
+ :test_data => "http://apps.ideaconsult.net:8080/ambit2/dataset/272?page=3&pagesize=50",
+ :feat => "http://apps.ideaconsult.net:8080/ambit2/feature/26221",
+ :info => "http://apps.ideaconsult.net:8080/ambit2/dataset/272?page=0&pagesize=150" }
+ @@data << { :type => :training_test_validation,
+ :train_data => "http://apps.ideaconsult.net:8080/ambit2/dataset/435293?page=0&pagesize=300",
+ :test_data => "http://apps.ideaconsult.net:8080/ambit2/dataset/435293?page=30&pagesize=10",
+ :feat => "http://apps.ideaconsult.net:8080/ambit2/feature/533748",
+ :info => "http://apps.ideaconsult.net:8080/ambit2/dataset/435293?page=0&pagesize=300" }
+ @@files = { File.new("data/hamster_carcinogenicity.csv") => :crossvalidation,
+ #File.new("data/hamster_carcinogenicity.mini.csv") => :crossvalidation,
+ #File.new("data/EPAFHM.csv") => :crossvalidation,
+ File.new("data/EPAFHM.mini.csv") => :crossvalidation,
+ File.new("data/hamster_carcinogenicity.csv") => :split_validation,
+ File.new("data/EPAFHM.csv") => :split_validation,
+ #File.new("data/StJudes-HepG2-testset_Class.csv") => :crossvalidation
+ }
+
def global_setup
puts "login and upload datasets"
if AA_SERVER
@@ -33,37 +56,27 @@ class ValidationTest < Test::Unit::TestCase
puts "AA disabled"
@@subjectid = nil
end
-
- @@data = []
- files = { File.new("data/hamster_carcinogenicity.mini.csv") => :crossvalidation,
- File.new("data/EPAFHM.mini.csv") => :crossvalidation,
- File.new("data/hamster_carcinogenicity.csv") => :validation,
- File.new("data/EPAFHM.csv") => :validation,
-# File.new("data/StJudes-HepG2-testset_Class.csv") => :crossvalidation
- }
- files.each do |file,type|
+ @@files.each do |file,type|
@@data << { :type => type,
:data => ValidationTestUtil.upload_dataset(file, @@subjectid),
:feat => ValidationTestUtil.prediction_feature_for_file(file),
:info => file.path, :delete => true}
end
-# @@data << { :type => :crossvalidation,
-# :data => "http://apps.ideaconsult.net:8080/ambit2/dataset/9?max=50",
-# :feat => "http://apps.ideaconsult.net:8080/ambit2/feature/21573",
-# :info => "http://apps.ideaconsult.net:8080/ambit2/dataset/9?max=50" }
-# @@data << { :type => :validation,
-# :data => "http://apps.ideaconsult.net:8080/ambit2/dataset/272?max=50",
-# :feat => "http://apps.ideaconsult.net:8080/ambit2/feature/26221",
-# :info => "http://apps.ideaconsult.net:8080/ambit2/dataset/272?max=50" }
end
def global_teardown
puts "delete and logout"
- @@data.each{|data| OpenTox::Dataset.find(data[:data],@@subjectid).delete(@@subjectid) if data[:delete]}
- @@vs.each{|v| v.delete(@@subjectid)} if defined?@@vs
- @@cvs.each{|cv| cv.delete(@@subjectid)} if defined?@@cvs
- @@reports.each{|report| report.delete(@@subjectid)} if defined?@@reports
- @@qmrfReports.each{|qmrfReport| qmrfReport.delete(@@subjectid)} if defined?@@qmrfReports
+ if @@delete
+ [:data, :train_data, :test_data].each do |d|
+ @@data.each do |data|
+ OpenTox::Dataset.find(data[d],@@subjectid).delete(@@subjectid) if data[d] and data[:delete] and OpenTox::Dataset.exist?(data[d])
+ end
+ end
+ @@vs.each{|v| v.delete(@@subjectid)} if defined?@@vs
+ @@cvs.each{|cv| cv.delete(@@subjectid)} if defined?@@cvs
+ @@reports.each{|report| report.delete(@@subjectid)} if defined?@@reports
+ @@qmrfReports.each{|qmrfReport| qmrfReport.delete(@@subjectid)} if defined?@@qmrfReports
+ end
OpenTox::Authorization.logout(@@subjectid) if AA_SERVER
end
@@ -80,7 +93,7 @@ class ValidationTest < Test::Unit::TestCase
@@vs = []
@@data.each do |data|
- if data[:type]==:validation
+ if data[:type]==:split_validation
puts "test_training_test_split "+data[:info].to_s
p = {
:dataset_uri => data[:data],
@@ -91,7 +104,7 @@ class ValidationTest < Test::Unit::TestCase
:random_seed => 2}
t = OpenTox::SubTask.new(nil,0,1)
def t.progress(pct)
- if !defined?@last_msg or @last_msg+3<Time.new
+ if !defined?@last_msg or @last_msg+10<Time.new
puts "waiting for training-test-split validation: "+pct.to_s
@last_msg=Time.new
end
@@ -111,11 +124,54 @@ class ValidationTest < Test::Unit::TestCase
assert model.uri?
v_list = OpenTox::Validation.list( {:model => model} )
assert v_list.size==1 and v_list.include?(v.uri)
+ puts v.uri unless @@delete
@@vs << v
end
end
end
+
+ def test_training_test_validation
+
+ @@vs = []
+ @@data.each do |data|
+ if data[:type]==:training_test_validation
+ puts "test_training_test_validation "+data[:info].to_s
+ p = {
+ :training_dataset_uri => data[:train_data],
+ :test_dataset_uri => data[:test_data],
+ :algorithm_uri => File.join(CONFIG[:services]["opentox-algorithm"],"lazar"),
+ :algorithm_params => "feature_generation_uri="+File.join(CONFIG[:services]["opentox-algorithm"],"fminer/bbrc"),
+ :prediction_feature => data[:feat]}
+ t = OpenTox::SubTask.new(nil,0,1)
+ def t.progress(pct)
+ if !defined?@last_msg or @last_msg+10<Time.new
+ puts "waiting for training-test-set validation: "+pct.to_s
+ @last_msg=Time.new
+ end
+ end
+ def t.waiting_for(task_uri); end
+ v = OpenTox::Validation.create_training_test_validation(p, @@subjectid, t)
+ assert v.uri.uri?
+ if @@subjectid
+ assert_rest_call_error OpenTox::NotAuthorizedError do
+ OpenTox::Validation.find(v.uri)
+ end
+ end
+ v = OpenTox::Validation.find(v.uri, @@subjectid)
+ assert_valid_date v
+ assert v.uri.uri?
+ model = v.metadata[OT.model]
+ assert model.uri?
+ v_list = OpenTox::Validation.list( {:model => model} )
+ assert v_list.size==1 and v_list.include?(v.uri)
+ puts v.uri unless @@delete
+ @@vs << v
+ end
+ end
+ end
+
+
def test_validation_report
#@@cv = OpenTox::Crossvalidation.find("http://local-ot/validation/crossvalidation/48", @@subjectid)
@@ -145,6 +201,7 @@ class ValidationTest < Test::Unit::TestCase
assert_equal report.uri,report2.uri
report3_uri = v.find_or_create_report(@@subjectid)
assert_equal report.uri,report3_uri
+ puts report2.uri unless @@delete
@@reports << report2
end
end
@@ -164,51 +221,69 @@ class ValidationTest < Test::Unit::TestCase
# OpenTox::Crossvalidation.find(File.join(CONFIG[:services]["opentox-validation"],"crossvalidation/noexistingid"))
#end
@@cvs = []
+ @@cv_datasets = []
+ @@cv_identifiers = []
@@data.each do |data|
if data[:type]==:crossvalidation
- puts "test_crossvalidation "+data[:info].to_s
- p = {
- :dataset_uri => data[:data],
- :algorithm_uri => File.join(CONFIG[:services]["opentox-algorithm"],"lazar"),
- :algorithm_params => "feature_generation_uri="+File.join(CONFIG[:services]["opentox-algorithm"],"fminer/bbrc"),
- :prediction_feature => data[:feat],
- :num_folds => 2 }
- t = OpenTox::SubTask.new(nil,0,1)
- def t.progress(pct)
- if !defined?@last_msg or @last_msg+3<Time.new
- puts "waiting for crossvalidation: "+pct.to_s
- @last_msg=Time.new
+ @@feature_types.each do |fminer|
+ puts "test_crossvalidation "+data[:info].to_s+" "+fminer
+ p = {
+ :dataset_uri => data[:data],
+ :algorithm_uri => File.join(CONFIG[:services]["opentox-algorithm"],"lazar"),
+ :algorithm_params => "feature_generation_uri="+File.join(CONFIG[:services]["opentox-algorithm"],"fminer/"+fminer)+
+ (data[:info] =~ /mini/ ? ";backbone=false;min_chisq_significance=0.0" : ""),
+ :prediction_feature => data[:feat],
+ :num_folds => 10 }
+ #:num_folds => 2 }
+ t = OpenTox::SubTask.new(nil,0,1)
+ def t.progress(pct)
+ if !defined?@last_msg or @last_msg+10<Time.new
+ puts "waiting for crossvalidation: "+pct.to_s
+ @last_msg=Time.new
+ end
end
- end
- def t.waiting_for(task_uri); end
- cv = OpenTox::Crossvalidation.create(p, @@subjectid, t)
- assert cv.uri.uri?
- if @@subjectid
- assert_rest_call_error OpenTox::NotAuthorizedError do
- OpenTox::Crossvalidation.find(cv.uri)
+ def t.waiting_for(task_uri); end
+ cv = OpenTox::Crossvalidation.create(p, @@subjectid, t)
+ assert cv.uri.uri?
+ if @@subjectid
+ assert_rest_call_error OpenTox::NotAuthorizedError do
+ OpenTox::Crossvalidation.find(cv.uri)
+ end
end
- end
- cv = OpenTox::Crossvalidation.find(cv.uri, @@subjectid)
- assert_valid_date cv
- assert cv.uri.uri?
- if @@subjectid
- assert_rest_call_error OpenTox::NotAuthorizedError do
- cv.summary(cv)
+ cv = OpenTox::Crossvalidation.find(cv.uri, @@subjectid)
+ assert_valid_date cv
+ assert cv.uri.uri?
+ if @@subjectid
+ assert_rest_call_error OpenTox::NotAuthorizedError do
+ cv.statistics(cv)
+ end
end
+ stats_val = cv.statistics(@@subjectid)
+ assert_kind_of OpenTox::Validation,stats_val
+
+ algorithm = cv.metadata[OT.algorithm]
+ assert algorithm.uri?
+ cv_list = OpenTox::Crossvalidation.list( {:algorithm => algorithm} )
+ assert cv_list.include?(cv.uri)
+ cv_list.each do |cv_uri|
+ begin
+ alg = OpenTox::Crossvalidation.find(cv_uri, @@subjectid).metadata[OT.algorithm]
+ assert alg==algorithm,"wrong algorithm for filtered crossvalidation, should be: '"+algorithm.to_s+"', is: '"+alg.to_s+"'"
+ rescue OpenTox::RestCallError => e
+ raise "error Report of RestCallError is no errorReport: "+e.errorCause.class.to_s+":\n"+e.errorCause.to_yaml unless e.errorCause.is_a?(OpenTox::ErrorReport)
+ report = e.errorCause
+ while report.errorCause
+ report = report.errorCause
+ end
+ assert_equal report.errorType,OpenTox::NotAuthorizedError.to_s
+ end
+ end
+ puts cv.uri unless @@delete
+
+ @@cvs << cv
+ @@cv_datasets << data
+ @@cv_identifiers << fminer
end
- summary = cv.summary(@@subjectid)
- assert_kind_of Hash,summary
-
- algorithm = cv.metadata[OT.algorithm]
- assert algorithm.uri?
- cv_list = OpenTox::Crossvalidation.list( {:algorithm => algorithm} )
- assert cv_list.include?(cv.uri)
- cv_list.each do |cv_uri|
- alg = OpenTox::Crossvalidation.find(cv_uri).metadata[OT.algorithm]
- assert alg==algorithm,"wrong algorithm for filtered crossvalidation, should be: '"+algorithm.to_s+"', is: '"+alg.to_s+"'"
- end
-
- @@cvs << cv
end
end
end
@@ -229,7 +304,7 @@ class ValidationTest < Test::Unit::TestCase
OpenTox::CrossvalidationReport.create(cv.uri)
end
end
- assert OpenTox::ValidationReport.find_for_validation(cv.uri,@@subjectid)==nil
+ assert OpenTox::CrossvalidationReport.find_for_crossvalidation(cv.uri,@@subjectid)==nil
report = OpenTox::CrossvalidationReport.create(cv.uri,@@subjectid)
assert report.uri.uri?
if @@subjectid
@@ -244,32 +319,81 @@ class ValidationTest < Test::Unit::TestCase
assert_equal report.uri,report2.uri
report3_uri = cv.find_or_create_report(@@subjectid)
assert_equal report.uri,report3_uri
+ puts report2.uri unless @@delete
@@reports << report2
end
end
- def test_qmrf_report
+ def test_crossvalidation_compare_report
+ @@reports = [] unless defined?@@reports
+ @@cvs.size.times do |i|
+ @@cvs.size.times do |j|
+ if j>i and @@cv_datasets[i]==@@cv_datasets[j]
+ puts "test_crossvalidation_compare_report"
+ assert_kind_of OpenTox::Crossvalidation,@@cvs[i]
+ assert_kind_of OpenTox::Crossvalidation,@@cvs[j]
+ hash = { @@cv_identifiers[i] => [@@cvs[i].uri],
+ @@cv_identifiers[j] => [@@cvs[j].uri] }
+ if @@subjectid
+ assert_rest_call_error OpenTox::NotAuthorizedError do
+ OpenTox::AlgorithmComparisonReport.create hash,@@subjectid
+ end
+ end
+ assert OpenTox::AlgorithmComparisonReport.find_for_crossvalidation(@@cvs[i].uri,@@subjectid)==nil
+ assert OpenTox::AlgorithmComparisonReport.find_for_crossvalidation(@@cvs[j].uri,@@subjectid)==nil
+ report = OpenTox::AlgorithmComparisonReport.create hash,@@subjectid
+ assert report.uri.uri?
+ if @@subjectid
+ assert_rest_call_error OpenTox::NotAuthorizedError do
+ OpenTox::AlgorithmComparisonReport.find(report.uri)
+ end
+ end
+ report = OpenTox::AlgorithmComparisonReport.find(report.uri,@@subjectid)
+ assert_valid_date report
+ assert report.uri.uri?
+ report2 = OpenTox::AlgorithmComparisonReport.find_for_crossvalidation(@@cvs[i].uri,@@subjectid)
+ assert_equal report.uri,report2.uri
+ report3 = OpenTox::AlgorithmComparisonReport.find_for_crossvalidation(@@cvs[j].uri,@@subjectid)
+ assert_equal report.uri,report3.uri
+ puts report2.uri unless @@delete
+ @@reports << report2
+ end
+ end
+ end
+ end
+
+ if @@qmrf_test
+ def test_qmrf_report
#@@cv = OpenTox::Crossvalidation.find("http://local-ot/validation/crossvalidation/13", @@subjectid)
-
- @@qmrfReports = []
- @@cvs.each do |cv|
- puts "test_qmrf_report"
- assert defined?cv,"no crossvalidation defined"
- validations = cv.metadata[OT.validation]
- assert_kind_of Array,validations
- assert validations.size==cv.metadata[OT.numFolds].to_i,validations.size.to_s+"!="+cv.metadata[OT.numFolds].to_s
- val = OpenTox::Validation.find(validations[0], @@subjectid)
- model_uri = val.metadata[OT.model]
-
- model = OpenTox::Model::Generic.find(model_uri, @@subjectid)
- assert model!=nil
-
- #assert_rest_call_error OpenTox::NotFoundError do
- # OpenTox::QMRFReport.find_for_model(model_uri, @@subjectid)
- #end
-
- @@qmrfReports << OpenTox::QMRFReport.create(model_uri, @@subjectid)
+
+ @@qmrfReports = []
+ @@cvs.each do |cv|
+ puts "test_qmrf_report"
+ assert defined?cv,"no crossvalidation defined"
+ assert cv.metadata[OT.validation].is_a?(Array)
+ assert cv.metadata[OT.validation].first.uri?
+ validation = OpenTox::Validation.find(cv.metadata[OT.validation].first)
+ prediction_feature_uri = validation.metadata[OT.predictionFeature]
+ assert prediction_feature_uri.uri?
+ model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => cv.metadata[OT.dataset], :prediction_feature => prediction_feature_uri,
+ :subjectid => @@subjectid}).to_s
+ assert model_uri.uri?
+ # validations = cv.metadata[OT.validation]
+ # assert_kind_of Array,validations
+ # assert validations.size==cv.metadata[OT.numFolds].to_i,validations.size.to_s+"!="+cv.metadata[OT.numFolds].to_s
+ # val = OpenTox::Validation.find(validations[0], @@subjectid)
+ # model_uri = val.metadata[OT.model]
+ model = OpenTox::Model::Generic.find(model_uri, @@subjectid)
+ assert model!=nil
+ #assert_rest_call_error OpenTox::NotFoundError do
+ # OpenTox::QMRFReport.find_for_model(model_uri, @@subjectid)
+ #end
+ qmrfReport = OpenTox::QMRFReport.create(model_uri, @@subjectid)
+ puts qmrfReport.uri unless @@delete
+ @@qmrfReports << qmrfReport
+ end
end
+
end
################### utils and overrides ##########################
@@ -302,8 +426,9 @@ class ValidationTest < Test::Unit::TestCase
raise "no opentox object" unless opentox_object.class.to_s.split("::").first=="OpenTox"
assert opentox_object.metadata.is_a?(Hash)
assert opentox_object.metadata[DC.date].to_s.length>0,"date not set for "+opentox_object.uri.to_s+", is metadata loaded? (use find)"
-=begin
time = Time.parse(opentox_object.metadata[DC.date])
+ assert time!=nil
+=begin
assert time<Time.new,"date of "+opentox_object.uri.to_s+" is in the future: "+time.to_s
assert time>Time.new-(10*60),opentox_object.uri.to_s+" took longer than 10 minutes "+time.to_s
=end
generated by cgit v1.2.3 (git 2.25.1) at 2024-04-23 06:12:24 +0000