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authorChristoph Helma <helma@in-silico.ch>2015-08-10 09:48:57 +0200
committerChristoph Helma <helma@in-silico.ch>2015-08-10 09:48:57 +0200
commit23ecfc6fa5ae4913e5cd17b7d58432d1f88d780c (patch)
tree83d78aed2b9fbaa85400be96acfa5ace56537d1c /test
parentef76c077fd39d31fc795b842c32575f6afb9fdb2 (diff)
transfer to new git project started
Diffstat (limited to 'test')
-rw-r--r--test/compound.rb93
-rw-r--r--test/data/CPDBAS_v5c_1547_29Apr2008part.sdf13553
-rw-r--r--test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv436
-rw-r--r--test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv568
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv87
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv978
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv1120
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv1113
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv850
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv829
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv1198
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv1505
-rw-r--r--test/data/EPAFHM.csv618
-rw-r--r--test/data/EPAFHM.medi.csv100
-rw-r--r--test/data/EPAFHM.mini.csv22
-rw-r--r--test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv581
-rw-r--r--test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv1217
-rw-r--r--test/data/ISSCAN-multi.csv59
-rw-r--r--test/data/LOAEL_log_mg_corrected_smiles.csv568
-rw-r--r--test/data/LOAEL_log_mmol_corrected_smiles.csv568
-rw-r--r--test/data/acetaldehyde.sdf14
-rw-r--r--test/data/boiling_points.ext.sdf11460
-rw-r--r--test/data/cpdb_100.csv101
-rw-r--r--test/data/hamster_carcinogenicity.csv86
-rw-r--r--test/data/hamster_carcinogenicity.mini.bool_float.csv11
-rw-r--r--test/data/hamster_carcinogenicity.mini.bool_int.csv11
-rw-r--r--test/data/hamster_carcinogenicity.mini.bool_string.csv11
-rw-r--r--test/data/hamster_carcinogenicity.mini.csv11
-rw-r--r--test/data/hamster_carcinogenicity.ntriples618
-rw-r--r--test/data/hamster_carcinogenicity.sdf2805
-rw-r--r--test/data/hamster_carcinogenicity.xlsbin0 -> 12288 bytes
-rw-r--r--test/data/hamster_carcinogenicity.yaml352
-rw-r--r--test/data/hamster_carcinogenicity_with_errors.csv88
-rw-r--r--test/data/kazius.csv4070
-rw-r--r--test/data/multi_cell_call.csv1067
-rw-r--r--test/data/multi_cell_call_no_dup.csv1057
-rw-r--r--test/data/multicolumn.csv8
-rw-r--r--test/data/rat_feature_dataset.csv1179
-rw-r--r--test/data/wrong_dataset.csv8
-rw-r--r--test/dataset-long.rb116
-rw-r--r--test/dataset.rb199
-rw-r--r--test/error.rb24
-rw-r--r--test/feature.rb65
-rw-r--r--test/setup.rb6
44 files changed, 49430 insertions, 0 deletions
diff --git a/test/compound.rb b/test/compound.rb
new file mode 100644
index 0000000..7bbba58
--- /dev/null
+++ b/test/compound.rb
@@ -0,0 +1,93 @@
+require_relative "setup.rb"
+
+class CompoundTest < MiniTest::Test
+
+ def test_0_compound_from_smiles
+ c = OpenTox::Compound.from_smiles "F[B-](F)(F)F.[Na+]"
+ assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.inchi
+ assert_equal "[B-](F)(F)(F)F.[Na+]", c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel. Please install OpenBabel version 2.3.2 or higher." # seems to be fixed in 2.3.2
+ end
+
+ def test_1_compound_from_smiles
+ c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
+ assert_equal "InChI=1S/C6H9NO/c1-5(4-7)3-6(2)8/h5H,3H2,1-2H3", c.inchi
+ assert_equal "CC(CC(=O)C)C#N", c.smiles
+ end
+
+ def test_2_compound_from_smiles
+ 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 "c1ccc(cc1)[N+]#N.[B-](F)(F)(F)F", c.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.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.smiles
+ end
+
+ def test_sdf_import
+ c = OpenTox::Compound.from_sdf File.read(File.join DATA_DIR, "acetaldehyde.sdf")
+ assert_equal "InChI=1S/C2H4O/c1-2-3/h2H,1H3", c.inchi
+ assert_equal "CC=O", c.smiles
+ assert c.names.include? "Acetylaldehyde"
+ end
+
+ def test_sdf_export
+ c = OpenTox::Compound.from_smiles "CC=O"
+ assert_match /7 6 0 0 0 0 0 0 0 0999 V2000/, c.sdf
+ end
+
+ def test_compound_image
+ c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+ testbild = "/tmp/testbild.png"
+ File.open(testbild, "w"){|f| f.puts c.png}
+ assert_match "image/png", `file -b --mime-type /tmp/testbild.png`
+ File.unlink(testbild)
+ end
+
+ # OpenBabel segfaults randomly during inchikey calculation
+ def test_inchikey
+ c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+ assert_equal "UHOVQNZJYSORNB-UHFFFAOYSA-N", c.inchikey
+ end
+
+ def test_cid
+ c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+ assert_equal "241", c.cid
+ end
+
+ def test_chemblid
+ c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+ #assert_equal "CHEMBL277500", c.chemblid
+ assert_equal "CHEMBL581676", c.chemblid
+ end
+
+ def test_sdf_storage
+ c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
+ c.sdf
+ assert !c.sdf_id.nil?
+ end
+
+ def test_fingerprint
+ c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
+
+ assert c.fp4.collect{|fid| Feature.find(fid).name}.include? ("1,3-Tautomerizable")
+ assert_equal c.fp4.size, c.fp4_size
+ end
+
+ def test_neighbors
+ d = Dataset.from_csv_file "data/EPAFHM.csv"
+ d.compounds.each do |c|
+ refute_nil c.fp4
+ end
+ c = d.compounds[371]
+ assert_equal 19, c.neighbors.size
+ end
+
+end
diff --git a/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf b/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf
new file mode 100644
index 0000000..d7eb740
--- /dev/null
+++ b/test/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
+
+$$$$
+
+
+
+ 16 17 0 0 0 0 0 0 0 0 1 V2000
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+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20016
+
+> <DSSTox_CID>
+16
+
+> <DSSTox_Generic_SID>
+39243
+
+> <DSSTox_FileID>
+17_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H13NO
+
+> <STRUCTURE_MolecularWeight>
+211.2628
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Acetylaminobiphenyl
+
+> <TestSubstance_CASRN>
+4075-79-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-biphenyl-4-ylacetamide
+
+> <STRUCTURE_SMILES>
+CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_InChI>
+InChI=1/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)/f/h15H
+
+> <STRUCTURE_InChIKey>
+SVLDILRDQOVJED-YAQRNVERCM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+1.18
+
+> <TD50_Rat_mmol>
+5.58546038393887E-03
+
+> <ActivityScore_CPDBAS_Rat>
+49
+
+> <TargetSites_Rat_Female>
+mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOBIPHENYL.html
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
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+ 12 13 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20017
+
+> <DSSTox_CID>
+17
+
+> <DSSTox_Generic_SID>
+20017
+
+> <DSSTox_FileID>
+18_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H13NO
+
+> <STRUCTURE_MolecularWeight>
+223.2738
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Acetylaminofluorene
+
+> <TestSubstance_CASRN>
+28314-03-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-9H-fluoren-1-ylacetamide
+
+> <STRUCTURE_SMILES>
+CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1
+
+> <STRUCTURE_InChI>
+InChI=1/C15H13NO/c1-10(17)16-15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15/h2-8H,9H2,1H3,(H,16,17)/f/h16H
+
+> <STRUCTURE_InChIKey>
+POECHIXSIXBYKI-WYUMXYHSCQ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 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
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+ 0.0000 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 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
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 2.3012 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4553 -1.9929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4553 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6023 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20019
+
+> <DSSTox_CID>
+19
+
+> <DSSTox_Generic_SID>
+20019
+
+> <DSSTox_FileID>
+20_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H13NO
+
+> <STRUCTURE_MolecularWeight>
+223.2698
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Acetylaminofluorene
+
+> <TestSubstance_CASRN>
+28322-02-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-9H-fluoren-4-ylacetamide
+
+> <STRUCTURE_SMILES>
+C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)/f/h16H
+
+> <STRUCTURE_InChIKey>
+PHPWISAFHNEMSR-WYUMXYHSCU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 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
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+ 8.0891 -0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 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
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+ 1 2 1 0 0 0 0
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+ 7 8 1 0 0 0 0
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+ 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
+
+$$$$
+
+
+
+ 10 9 0 0 1 0 0 0 0 0 1 V2000
+ 2.3100 -1.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4651 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0000 -1.9854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1710 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6148 -3.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 1 0 0 0
+ 1 9 1 0 0 0 0
+ 2 5 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 6 2 0 0 0 0
+ 4 10 1 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20021
+
+> <DSSTox_CID>
+21
+
+> <DSSTox_Generic_SID>
+20021
+
+> <DSSTox_FileID>
+22_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C5H9NO3S
+
+> <STRUCTURE_MolecularWeight>
+163.1949
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+N-acetylcysteine
+
+> <TestSubstance_CASRN>
+616-91-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-acetyl-L-cysteine
+
+> <STRUCTURE_SMILES>
+CC(=O)N[C@@H](CS)C(=O)O
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)N[C@@H](CS)C(=O)O
+
+> <STRUCTURE_InChI>
+InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H
+
+> <STRUCTURE_InChIKey>
+PWKSKIMOESPYIA-JVBVHTJODB
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <Note_CPDBAS>
+Rat added v2a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/N-ACETYLCYSTEINE.html
+
+$$$$
+
+
+
+ 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
+ 11.4975 -10.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.5914 -12.3337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13.5670 -9.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16.7654 -8.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 17.8734 -2.9893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.2496 -1.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.8350 -3.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 19.8593 -4.2854 0.0000 H 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
+ 2.0695 -5.0798 0.0000 C 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
+ 3.0939 -6.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0695 -8.6754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0243 -9.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0939 -9.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0939 -10.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0695 -11.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 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
+ 14.6750 -5.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5879 -1.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4800 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.6750 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 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
+ 7.3375 -3.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 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
+ 6.2505 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4454 -1.2752 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 2 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 6 2 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 10 1 0 0 0 0
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+ 6 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
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+ 9 16 2 0 0 0 0
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+ 11 18 2 0 0 0 0
+ 25 13 1 6 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
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+ 19 23 1 0 0 0 0
+ 19 24 2 0 0 0 0
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+ 53 23 1 1 0 0 0
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+ 36 39 1 6 0 0 0
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+ 43 45 1 0 0 0 0
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+ 49 50 1 1 0 0 0
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+ 53 54 1 0 0 0 0
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+ 54 57 2 0 0 0 0
+ 55 58 1 6 0 0 0
+ 55 59 1 0 0 0 0
+ 89 56 1 1 0 0 0
+ 59 60 1 0 0 0 0
+ 60 61 2 0 0 0 0
+ 60 77 1 0 0 0 0
+ 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>
+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/ACTINOMYCIN%20C.html
+
+$$$$
+
+
+
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+
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+
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+
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+TD50_Rat_Note modified v5a
+
+> <ChemicalPage_URL>
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+
+$$$$
+
+
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+
+$$$$
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+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Mouse_Male>
+stomach
+
+> <TargetSites_Mouse_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <TD50_Hamster_mg>
+164
+
+> <TD50_Hamster_mmol>
+0.660779816883408
+
+> <ActivityScore_CPDBAS_Hamster>
+30
+
+> <TD50_Hamster_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Hamster_Male>
+esophagus; stomach
+
+> <TargetSites_Hamster_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <Note_CPDBAS>
+structure modified v5b
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AF-2.html
+
+$$$$
+
+
+
+ 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
+ 4.5929 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4403 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2878 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2878 -3.9863 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
+ 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
+ 4.3531 -3.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1987 -3.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0444 -3.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0444 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1987 -5.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1987 -7.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.1987 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3531 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4986 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8.8119 -4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0444 -1.3306 0.0000 O 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
+ 5.6244 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4723 -3.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.0593 -3.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0000 -2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2610 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9195 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9195 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7947 -6.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0716 -3.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9558 -5.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 15 18 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 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
+
+$$$$
+
+
+
+ 0 0 0 0 0 0 0 0 0 0 1 V2000
+M END
+> <DSSTox_RID>
+20037
+
+> <DSSTox_Generic_SID>
+20037
+
+> <DSSTox_FileID>
+38_CPDBAS_v5c
+
+> <STRUCTURE_ChemicalType>
+no structure
+
+> <STRUCTURE_Shown>
+no structure
+
+> <TestSubstance_ChemicalName>
+Agar
+
+> <TestSubstance_CASRN>
+9002-18-0
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <STRUCTURE_InChI>
+InChI=1//
+
+> <STRUCTURE_InChIKey>
+MOSFIJXAXDLOML-UHFFFAOYAM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 230
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AGAR.html
+
+$$$$
+
+
+
+ 15 15 0 0 0 0 0 0 0 0 1 V2000
+ 5.7597 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1706 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6306 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0000 -2.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3101 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.2094 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3592 -0.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9096 -2.7245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4807 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1706 -0.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9096 -0.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0802 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 3 1 0 0 0 0
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+ 1 11 1 0 0 0 0
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+ 5 7 1 0 0 0 0
+ 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
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+ 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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+ 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>
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+
+> <STRUCTURE_Formula>
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+
+> <STRUCTURE_MolecularWeight>
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+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
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+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
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+
+> <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>
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+
+> <TD50_Rat_mg>
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+
+> <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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+
+> <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_ChemicalType>
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+
+> <STRUCTURE_TestedForm_DefinedOrganic>
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+
+> <STRUCTURE_Shown>
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+
+> <TestSubstance_ChemicalName>
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+
+> <TestSubstance_CASRN>
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+
+> <TestSubstance_Description>
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+
+> <ChemicalNote>
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+
+> <STRUCTURE_ChemicalName_IUPAC>
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+
+> <STRUCTURE_SMILES>
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+
+> <STRUCTURE_Parent_SMILES>
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N
+
+> <STRUCTURE_InChI>
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+
+> <STRUCTURE_InChIKey>
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+
+> <StudyType>
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+
+> <Endpoint>
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+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
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+
+> <TD50_Rat_mmol>
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+
+> <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
+
+$$$$
+
+
+
+ 14 15 0 0 0 0 0 0 0 0 2 V2000
+ 2.3652 -3.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+M CHG 2 11 1 13 -1
+M END
+> <DSSTox_RID>
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+
+> <DSSTox_CID>
+58
+
+> <DSSTox_Generic_SID>
+20058
+
+> <DSSTox_FileID>
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+
+> <STRUCTURE_Formula>
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+
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+
+> <STRUCTURE_ChemicalType>
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+
+> <STRUCTURE_TestedForm_DefinedOrganic>
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+
+> <STRUCTURE_Shown>
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+
+> <TestSubstance_ChemicalName>
+2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole
+
+> <TestSubstance_CASRN>
+3775-55-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine
+
+> <STRUCTURE_SMILES>
+O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N
+
+> <STRUCTURE_Parent_SMILES>
+O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N
+
+> <STRUCTURE_InChI>
+InChI=1/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2
+
+> <STRUCTURE_InChIKey>
+VTWQUFUBSCXPOW-IAUQMDSZCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+3.67
+
+> <TD50_Rat_mmol>
+1.87128420065062E-02
+
+> <ActivityScore_CPDBAS_Rat>
+44
+
+> <TargetSites_Rat_Female>
+kidney; lung; mammary gland; stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOLE.html
+
+$$$$
+
+
+
+ 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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+ 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
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+ 8 9 1 0 0 0 0
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+ 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>
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+
+> <DSSTox_CID>
+59
+
+> <DSSTox_Generic_SID>
+20059
+
+> <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>
+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
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+ 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
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+ 1.4471 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 12 1 0 0 0 0
+ 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>
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+
+> <STRUCTURE_Formula>
+C7H5N3O3S
+
+> <STRUCTURE_MolecularWeight>
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+
+> <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
+ 0.0000 -7.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4042 -6.3035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7130 -6.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1172 -7.5449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0586 -8.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.4829 -5.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 6.1014 -4.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3227 -0.9239 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.5930 -0.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 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
+ 0.6642 -2.3037 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
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+ 2.6567 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9910 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6552 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9910 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6567 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9835 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6552 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1488 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 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
+ 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
+ 3.9910 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9910 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6567 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9835 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6552 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1488 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
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+ 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
+ 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
+ 1.9968 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6577 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9889 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6544 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 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
+ 0.0000 -3.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1543 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 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
+ 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
+ 1.0747 -0.4827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3406 -0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.4535 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1184 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4480 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.1184 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4426 -1.1475 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 9.1074 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 9.1074 -2.3042 0.0000 O 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 7 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 6 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 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
+ 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
+ 5.1188 -2.6003 0.0000 O 0 5 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 9 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 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
+
+$$$$
+
+
+
+ 15 15 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3339 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9969 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9906 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3308 -3.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6567 -3.6343 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20072
+
+> <DSSTox_CID>
+72
+
+> <DSSTox_Generic_SID>
+20072
+
+> <DSSTox_FileID>
+73_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H12ClN
+
+> <STRUCTURE_MolecularWeight>
+205.6865
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Aminodiphenyl.HCl
+
+> <TestSubstance_CASRN>
+2113-61-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [92-67-1]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+biphenyl-4-amine hydrochloride
+
+> <STRUCTURE_SMILES>
+NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+NC1(=CC=C(C=C1)C2=CC=CC=C2)
+
+> <STRUCTURE_InChI>
+InChI=1/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1H
+
+> <STRUCTURE_InChIKey>
+GUHXYHYUBFCYGJ-UHFFFAOYAT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+0.98
+
+> <TD50_Rat_mmol>
+4.76453243163747E-03
+
+> <ActivityScore_CPDBAS_Rat>
+50
+
+> <TargetSites_Rat_Female>
+mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.HCl.html
+
+$$$$
+
+
+
+ 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
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+ 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
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+ 2.7568 -1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 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
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+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 12 1 0 0 0 0
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+ 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
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+ 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
+
+$$$$
+
+
+
+ 6 4 0 0 0 0 0 0 0 0 2 V2000
+ 2.6600 -2.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6600 -1.3320 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.3280 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6600 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9880 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3320 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+M CHG 2 2 1 6 -1
+M END
+> <DSSTox_RID>
+20078
+
+> <DSSTox_CID>
+78
+
+> <DSSTox_Generic_SID>
+20078
+
+> <DSSTox_FileID>
+79_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+H4ClN
+
+> <STRUCTURE_MolecularWeight>
+53.4915
+
+> <STRUCTURE_ChemicalType>
+inorganic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ammonium chloride
+
+> <TestSubstance_CASRN>
+12125-02-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+ammonium chloride
+
+> <STRUCTURE_SMILES>
+[H][N+]([H])([H])[H].[Cl-]
+
+> <STRUCTURE_InChI>
+InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1
+
+> <STRUCTURE_InChIKey>
+NLXLAEXVIDQMFP-DWOZJLMICO
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMMONIUM%20CHLORIDE.html
+
+$$$$
+
+
+
+ 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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+ 3.4583 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.1505 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.7932 -6.6506 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -6.6506 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 10 1 0 0 0 0
+ 1 13 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 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>
+226.1858
+
+> <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
+
+$$$$
+
+
+
+ 2 0 0 0 0 0 0 0 0 0 2 V2000
+ 10.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.3600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+M CHG 2 1 1 2 -1
+M END
+> <DSSTox_RID>
+20080
+
+> <DSSTox_CID>
+80
+
+> <DSSTox_Generic_SID>
+20080
+
+> <DSSTox_FileID>
+81_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+H5NO
+
+> <STRUCTURE_MolecularWeight>
+35.0458
+
+> <STRUCTURE_ChemicalType>
+inorganic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ammonium hydroxide
+
+> <TestSubstance_CASRN>
+1336-21-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+ammonium hydroxide
+
+> <STRUCTURE_SMILES>
+[N+].[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/H3N.H2O/h1H3;1H2/fH4N.HO/h1H;1h/q+1;-1
+
+> <STRUCTURE_InChIKey>
+VHUUQVKOLVNVRT-QBBVKLOVCT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMMONIUM%20HYDROXIDE.html
+
+$$$$
+
+
+
+ 16 16 0 0 0 0 0 0 0 0 1 V2000
+ 3.1752 -3.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.8756 -0.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 2 0 0 0 0
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+ 3 15 1 0 0 0 0
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+ 7 9 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20081
+
+> <DSSTox_CID>
+81
+
+> <DSSTox_Generic_SID>
+20081
+
+> <DSSTox_FileID>
+82_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C11H18N2O3
+
+> <STRUCTURE_MolecularWeight>
+226.2748
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Amobarbital
+
+> <TestSubstance_CASRN>
+57-43-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione
+
+> <STRUCTURE_SMILES>
+N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O
+
+> <STRUCTURE_Parent_SMILES>
+N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O
+
+> <STRUCTURE_InChI>
+InChI=1/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H
+
+> <STRUCTURE_InChIKey>
+VIROVYVQCGLCII-BAINRFMOCW
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMOBARBITAL.html
+
+$$$$
+
+
+
+ 25 24 0 0 0 0 0 0 0 0 1 V2000
+ 1.3247 -4.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 20 21 2 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20082
+
+> <DSSTox_CID>
+82
+
+> <DSSTox_Generic_SID>
+20082
+
+> <DSSTox_FileID>
+83_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C18H28N2O4S
+
+> <STRUCTURE_MolecularWeight>
+368.4909
+
+> <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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+ 20 22 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 23 24 1 6 0 0 0
+ 23 25 1 0 0 0 0
+ 25 26 2 0 0 0 0
+M END
+> <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
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+ 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
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+ 3.4576 -6.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 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
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+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 4 5 1 0 0 0 0
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+ 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
+ 8.4779 -0.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3004 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 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/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv
new file mode 100644
index 0000000..a726ad8
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv
@@ -0,0 +1,436 @@
+STRUCTURE_SMILES,TD50_Mouse_mmol
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diff --git a/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv
new file mode 100644
index 0000000..7c8e38b
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv
@@ -0,0 +1,568 @@
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv
new file mode 100644
index 0000000..c0e8158
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv
new file mode 100644
index 0000000..d1583c2
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv
@@ -0,0 +1,978 @@
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv
new file mode 100644
index 0000000..8f8bbf4
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv
@@ -0,0 +1,1120 @@
+STRUCTURE_SMILES,ActivityOutcome_CPDBAS_MultiCellCall
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv
new file mode 100644
index 0000000..333d7a6
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv
@@ -0,0 +1,1113 @@
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv
new file mode 100644
index 0000000..2f5f73a
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv
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diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv
new file mode 100644
index 0000000..835b2b1
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv
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