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authorChristoph Helma <helma@in-silico.ch>2012-02-08 13:14:11 +0100
committerChristoph Helma <helma@in-silico.ch>2012-02-08 13:14:11 +0100
commit354aaa649e9eeed5d81793e09d9714b45063c147 (patch)
tree230fd99569bcec503b61e6336263ca1edec397d1 /test
parentac54997dccc571471a0cdf62939e2fcbc42e06e2 (diff)
toxbank-investigation compatible version
Diffstat (limited to 'test')
-rw-r--r--test/all.rb17
-rw-r--r--test/compound.rb5
-rw-r--r--test/data/CPDBAS_v5c_1547_29Apr2008part.sdf13553
-rw-r--r--test/data/EPAFHM.csv618
-rw-r--r--test/data/EPAFHM.mini.csv21
-rw-r--r--test/data/ISSCAN-multi.csv59
-rw-r--r--test/data/cpdb_100.csv101
-rw-r--r--test/data/hamster_carcinogenicity.csv86
-rw-r--r--test/data/hamster_carcinogenicity.mini.csv11
-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.csv4069
-rw-r--r--test/data/multi_cell_call.csv1067
-rw-r--r--test/data/multicolumn.csv5
-rw-r--r--test/feature.rb8
-rw-r--r--test/rest.rb16
-rw-r--r--test/ruby-api.rb25
-rw-r--r--test/task.rb34
20 files changed, 22901 insertions, 39 deletions
diff --git a/test/all.rb b/test/all.rb
deleted file mode 100644
index 91a994c..0000000
--- a/test/all.rb
+++ /dev/null
@@ -1,17 +0,0 @@
-#require 'rubygems'
-#require 'test/unit'
-#require 'opentox-ruby-minimal'
-require './rest.rb'
-require './ruby-api.rb'
-require './feature.rb'
-require './compound.rb'
-#require './authorization.rb'
-#require './dataset.rb'
-#require './parser.rb'
-#require './task.rb'
-#require './algorithm.rb'
-#require './fminer.rb'
-#require './lazar.rb'
-#require './validation.rb'
-#require './toxcreate.rb'
-#require './transform.rb'
diff --git a/test/compound.rb b/test/compound.rb
index 35fc514..da77480 100644
--- a/test/compound.rb
+++ b/test/compound.rb
@@ -1,7 +1,6 @@
-$LOAD_PATH << File.expand_path( File.dirname(__FILE__) + '/../lib' )
-require 'rubygems'
-require 'opentox-ruby-minimal.rb'
require 'test/unit'
+$LOAD_PATH << File.join(File.dirname(__FILE__),'..','lib')
+require File.join File.dirname(__FILE__),'..','lib','opentox-client.rb'
class CompoundTest < Test::Unit::TestCase
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
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+ 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
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+ 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
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+ 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
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+ 7.6760 -2.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 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
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+ 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
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+ 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
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+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 13 2 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20013
+
+> <DSSTox_CID>
+13
+
+> <DSSTox_Generic_SID>
+20013
+
+> <DSSTox_FileID>
+14_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H9N3O2
+
+> <STRUCTURE_MolecularWeight>
+179.178
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Acetyl-2-isonicotinoylhydrazine
+
+> <TestSubstance_CASRN>
+1078-38-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N'-acetylpyridine-4-carbohydrazide
+
+> <STRUCTURE_SMILES>
+N(NC(C)=O)C(C1=CC=NC=C1)=O
+
+> <STRUCTURE_Parent_SMILES>
+N(NC(C)=O)C(C1=CC=NC=C1)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/f/h10-11H
+
+> <STRUCTURE_InChIKey>
+CVBGNAKQQUWBQV-PZWAIHAUCF
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+330
+
+> <TD50_Mouse_mmol>
+1.84174396410274
+
+> <ActivityScore_CPDBAS_Mouse>
+25
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+lung
+
+> <TargetSites_Mouse_Female>
+lung
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ACETYL-2-ISONICOTINOYLHYDRAZINE.html
+
+$$$$
+
+
+
+ 12 12 0 0 0 0 0 0 0 0 1 V2000
+ 1.9922 -4.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6563 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9922 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6563 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9922 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9905 -1.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6546 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9905 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9827 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6641 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20014
+
+> <DSSTox_CID>
+14
+
+> <DSSTox_Generic_SID>
+20014
+
+> <DSSTox_FileID>
+15_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H8O4
+
+> <STRUCTURE_MolecularWeight>
+168.1488
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Acetyl-6-methyl-2,4-pyrandione
+
+> <TestSubstance_CASRN>
+520-45-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+tautomers
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione
+
+> <STRUCTURE_SMILES>
+O=C1C(C(=O)OC(=C1)C)C(=O)C
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C(C(=O)OC(=C1)C)C(=O)C
+
+> <STRUCTURE_InChI>
+InChI=1/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
+
+> <STRUCTURE_InChIKey>
+PGRHXDWITVMQBC-UHFFFAOYAH
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-ACETYL-6-METHYL-2,4-PYRANDIONE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 3.9907 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6605 -2.3079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9953 -1.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6651 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6558 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9860 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6511 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9860 -3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6558 -3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 7 2 0 0 0 0
+ 1 11 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20015
+
+> <DSSTox_CID>
+15
+
+> <DSSTox_Generic_SID>
+20015
+
+> <DSSTox_FileID>
+16_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H10N2O
+
+> <STRUCTURE_MolecularWeight>
+150.1778
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Acetyl-2-phenylhydrazine
+
+> <TestSubstance_CASRN>
+114-83-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N'-phenylacetohydrazide
+
+> <STRUCTURE_SMILES>
+C1(NNC(C)=O)=CC=CC=C1
+
+> <STRUCTURE_Parent_SMILES>
+C1(NNC(C)=O)=CC=CC=C1
+
+> <STRUCTURE_InChI>
+InChI=1/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)/f/h9H
+
+> <STRUCTURE_InChIKey>
+UICBCXONCUFSOI-BGGKNDAXCP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Mouse_mg>
+51.2
+
+> <TD50_Mouse_mmol>
+0.34092921856626
+
+> <ActivityScore_CPDBAS_Mouse>
+34
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+vascular system
+
+> <TargetSites_Mouse_Female>
+vascular system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ACETYL-2-PHENYLHYDRAZINE.html
+
+$$$$
+
+
+
+ 16 17 0 0 0 0 0 0 0 0 1 V2000
+ 1.9954 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3269 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9954 -2.3046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3223 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3176 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9861 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.9907 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3130 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9814 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3083 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9768 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3083 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9814 -3.4520 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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+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
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+ 9 10 2 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>
+20016
+
+> <DSSTox_CID>
+16
+
+> <DSSTox_Generic_SID>
+39243
+
+> <DSSTox_FileID>
+17_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H13NO
+
+> <STRUCTURE_MolecularWeight>
+211.2628
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Acetylaminobiphenyl
+
+> <TestSubstance_CASRN>
+4075-79-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-biphenyl-4-ylacetamide
+
+> <STRUCTURE_SMILES>
+CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_InChI>
+InChI=1/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)/f/h15H
+
+> <STRUCTURE_InChIKey>
+SVLDILRDQOVJED-YAQRNVERCM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+1.18
+
+> <TD50_Rat_mmol>
+5.58546038393887E-03
+
+> <ActivityScore_CPDBAS_Rat>
+49
+
+> <TargetSites_Rat_Female>
+mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOBIPHENYL.html
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 8.3884 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7257 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3884 -4.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3920 -3.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7293 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.5064 -3.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0000 -2.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1426 -1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20017
+
+> <DSSTox_CID>
+17
+
+> <DSSTox_Generic_SID>
+20017
+
+> <DSSTox_FileID>
+18_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H13NO
+
+> <STRUCTURE_MolecularWeight>
+223.2738
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Acetylaminofluorene
+
+> <TestSubstance_CASRN>
+28314-03-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-9H-fluoren-1-ylacetamide
+
+> <STRUCTURE_SMILES>
+CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1
+
+> <STRUCTURE_InChI>
+InChI=1/C15H13NO/c1-10(17)16-15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15/h2-8H,9H2,1H3,(H,16,17)/f/h16H
+
+> <STRUCTURE_InChIKey>
+POECHIXSIXBYKI-WYUMXYHSCQ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 5.7640 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0213 -1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4526 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4526 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6035 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3017 -3.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1509 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1509 -1.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20018
+
+> <DSSTox_CID>
+18
+
+> <DSSTox_Generic_SID>
+39227
+
+> <DSSTox_FileID>
+19_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H13NO
+
+> <STRUCTURE_MolecularWeight>
+223.2698
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Acetylaminofluorene
+
+> <TestSubstance_CASRN>
+53-96-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-9H-fluoren-2-ylacetamide
+
+> <STRUCTURE_SMILES>
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)/f/h16H
+
+> <STRUCTURE_InChIKey>
+CZIHNRWJTSTCEX-WYUMXYHSCF
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse; hamster; rhesus
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+1.22
+
+> <TD50_Rat_mmol>
+5.46424102140101E-03
+
+> <ActivityScore_CPDBAS_Rat>
+49
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+liver; mammary gland; skin
+
+> <TargetSites_Rat_Female>
+liver; mammary gland; skin
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+7.59
+
+> <TD50_Mouse_mmol>
+3.39947453708473E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+45
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Mouse_Male>
+liver; urinary bladder
+
+> <TargetSites_Mouse_Female>
+liver; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <TD50_Hamster_mg>
+17.4
+
+> <TD50_Hamster_mmol>
+7.79326178462112E-02
+
+> <ActivityScore_CPDBAS_Hamster>
+53
+
+> <TargetSites_Hamster_Male>
+liver
+
+> <TargetSites_Hamster_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+> <TargetSites_Rhesus>
+no positive results
+
+> <TD50_Dog_Primates_Note>
+no positive results for Rhesus
+
+> <ActivityOutcome_CPDBAS_Dog_Primates>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 2.3012 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3012 -2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4553 -1.9929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4553 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6023 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 13 2 0 0 0 0
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+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20019
+
+> <DSSTox_CID>
+19
+
+> <DSSTox_Generic_SID>
+20019
+
+> <DSSTox_FileID>
+20_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H13NO
+
+> <STRUCTURE_MolecularWeight>
+223.2698
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Acetylaminofluorene
+
+> <TestSubstance_CASRN>
+28322-02-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-9H-fluoren-4-ylacetamide
+
+> <STRUCTURE_SMILES>
+C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)/f/h16H
+
+> <STRUCTURE_InChIKey>
+PHPWISAFHNEMSR-WYUMXYHSCU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 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
+ 5.7595 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6224 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4853 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4853 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9335 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0891 -0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0891 -1.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3112 -2.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1556 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1556 -0.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
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+ 1 7 1 0 0 0 0
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+ 4 6 1 0 0 0 0
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+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20020
+
+> <DSSTox_CID>
+20
+
+> <DSSTox_Generic_SID>
+20020
+
+> <DSSTox_FileID>
+21_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H11NO3
+
+> <STRUCTURE_MolecularWeight>
+193.1992
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Acetylaminophenylacetic acid
+
+> <TestSubstance_CASRN>
+18699-02-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+[4-(acetylamino)phenyl]acetic acid
+
+> <STRUCTURE_SMILES>
+O=C(O)Cc1ccc(cc1)NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+O=C(O)Cc1ccc(cc1)NC(C)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/f/h11,13H
+
+> <STRUCTURE_InChIKey>
+MROJXXOCABQVEF-KZZMUEETCP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <Note_CPDBAS>
+Rat added v2a; Mouse added v2a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOPHENYLACETIC%20ACID.html
+
+$$$$
+
+
+
+ 10 9 0 0 1 0 0 0 0 0 1 V2000
+ 2.3100 -1.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4651 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4651 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0000 -1.9854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1710 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1 2 1 0 0 0 0
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+ 2 5 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 6 2 0 0 0 0
+ 4 10 1 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20021
+
+> <DSSTox_CID>
+21
+
+> <DSSTox_Generic_SID>
+20021
+
+> <DSSTox_FileID>
+22_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C5H9NO3S
+
+> <STRUCTURE_MolecularWeight>
+163.1949
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+N-acetylcysteine
+
+> <TestSubstance_CASRN>
+616-91-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-acetyl-L-cysteine
+
+> <STRUCTURE_SMILES>
+CC(=O)N[C@@H](CS)C(=O)O
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)N[C@@H](CS)C(=O)O
+
+> <STRUCTURE_InChI>
+InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H
+
+> <STRUCTURE_InChIKey>
+PWKSKIMOESPYIA-JVBVHTJODB
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <Note_CPDBAS>
+Rat added v2a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/N-ACETYLCYSTEINE.html
+
+$$$$
+
+
+
+ 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
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+ 9.2126 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.4547 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.4837 -2.8444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
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+ 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
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+ 5 6 1 0 0 0 0
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+ 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
+
+$$$$
+
+
+
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+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
+
+$$$$
+
+
+
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+M END
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+
+> <DSSTox_CID>
+31
+
+> <DSSTox_Generic_SID>
+20031
+
+> <DSSTox_FileID>
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+
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+
+> <STRUCTURE_MolecularWeight>
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+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Actinomycin D
+
+> <TestSubstance_CASRN>
+50-76-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-4,6-dimethyl-3-oxo-N,N'-bis[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-3H-phenoxazine-1,9-dicarboxamide
+
+> <STRUCTURE_SMILES>
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+
+> <STRUCTURE_Parent_SMILES>
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+
+> <STRUCTURE_InChI>
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+
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+
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+
+> <ActivityScore_CPDBAS_Rat>
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+
+> <TD50_Rat_Note>
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+
+> <TargetSites_Rat_Male>
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+
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+peritoneal cavity
+
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+active
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+
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+TD50_Rat_Note modified v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACTINOMYCIN%20D.html
+
+$$$$
+
+
+
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+
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+
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+
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+
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+
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+
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+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Adipamide
+
+> <TestSubstance_CASRN>
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+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+hexanediamide
+
+> <STRUCTURE_SMILES>
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+
+> <STRUCTURE_Parent_SMILES>
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+
+> <STRUCTURE_InChI>
+InChI=1/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)/f/h7-8H2
+
+> <STRUCTURE_InChIKey>
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+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ADIPAMIDE.html
+
+$$$$
+
+
+
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+
+> <DSSTox_CID>
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+
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+
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+
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+AF-2
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+
+> <TestSubstance_Description>
+single chemical compound
+
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+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(2Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
+
+> <STRUCTURE_SMILES>
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1
+
+> <STRUCTURE_Parent_SMILES>
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1
+
+> <STRUCTURE_InChI>
+InChI=1/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-/f/h12H2
+
+> <STRUCTURE_InChIKey>
+LYAHJFZLDZDIOH-SDXKRDFODJ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse; hamster
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+29.4
+
+> <TD50_Rat_mmol>
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+
+> <ActivityScore_CPDBAS_Rat>
+35
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Rat_Male>
+mammary gland
+
+> <TargetSites_Rat_Female>
+mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
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+
+> <TD50_Mouse_mmol>
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+
+> <ActivityScore_CPDBAS_Mouse>
+31
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Mouse_Male>
+stomach
+
+> <TargetSites_Mouse_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <TD50_Hamster_mg>
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+
+> <TD50_Hamster_mmol>
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+
+> <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
+
+$$$$
+
+
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+> <DSSTox_RID>
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+
+> <DSSTox_CID>
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+
+> <DSSTox_Generic_SID>
+20034
+
+> <DSSTox_FileID>
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+
+> <STRUCTURE_Formula>
+C17H14O6
+
+> <STRUCTURE_MolecularWeight>
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+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aflatoxicol
+
+> <TestSubstance_CASRN>
+29611-03-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(1R,6aS,9aS)-1-hydroxy-4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one
+
+> <STRUCTURE_SMILES>
+O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC
+
+> <STRUCTURE_Parent_SMILES>
+O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC
+
+> <STRUCTURE_InChI>
+InChI=1/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9+,17-/m0/s1
+
+> <STRUCTURE_InChIKey>
+WYIWLDSPNDMZIT-BTKFHORUBM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+0.00247
+
+> <TD50_Rat_mmol>
+7.85888372033828E-06
+
+> <ActivityScore_CPDBAS_Rat>
+78
+
+> <TargetSites_Rat_Male>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AFLATOXICOL.html
+
+$$$$
+
+
+
+ 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
+ 4.3531 -5.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1987 -7.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7843 -5.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3701 -6.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -4.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7843 -3.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 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
+ 6.7675 -1.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5430 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7675 -3.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5430 -4.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8119 -4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8119 -3.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0444 -1.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0444 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 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
+ 5.6244 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 3.3202 -3.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3202 -5.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 1.2791 -4.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 7.9195 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0593 -3.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4814 -5.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.6244 0.0000 0.0000 O 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
+ 1 3 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 5 1 0 0 0 0
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+ 3 6 1 0 0 0 0
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+ 10 13 1 0 0 0 0
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+ 11 14 2 0 0 0 0
+ 11 22 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 12 20 2 0 0 0 0
+ 13 19 1 0 0 0 0
+ 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
+ 5.7597 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6306 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4807 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 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
+ 4.6306 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 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
+ 1 4 2 0 0 0 0
+ 1 11 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 2 6 2 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 3 14 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 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
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+ 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
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+ 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
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+ 8 9 2 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 19 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 1 0 0 0 0
+M CHG 2 1 1 11 -1
+M END
+> <DSSTox_RID>
+20041
+
+> <DSSTox_CID>
+41
+
+> <DSSTox_Generic_SID>
+20041
+
+> <DSSTox_FileID>
+42_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C18H29NaO3S
+
+> <STRUCTURE_MolecularWeight>
+348.4758
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+salt Na
+
+> <STRUCTURE_Shown>
+representative isomer in mixture
+
+> <TestSubstance_ChemicalName>
+Alkylbenzenesulfonate, linear
+
+> <TestSubstance_CASRN>
+42615-29-2
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture of C10-13 alkylbenzenesulfonates average 11.6; with phenyl attachment varying in apprpx equal amounts between C-2,3,4,5 or 6; structure shown C12 attached at C2
+
+> <STRUCTURE_ChemicalName_IUPAC>
+sodium 4-(dodecan-2-yl)benzenesulfonate
+
+> <STRUCTURE_SMILES>
+O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)([O-])=O.[Na+]
+
+> <STRUCTURE_Parent_SMILES>
+O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)(O)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1/fC18H29O3S.Na/q-1;m
+
+> <STRUCTURE_InChIKey>
+GHRHULTYHYEOQB-MFZBKVKLCJ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+structure modified v5b
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALKYLBENZENESULFONATE,%20LINEAR.html
+
+$$$$
+
+
+
+ 14 13 0 0 0 0 0 0 0 0 2 V2000
+ 0.0000 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1547 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3093 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4640 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6186 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7733 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9152 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0699 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2245 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3792 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5338 -1.1547 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 12.2063 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8740 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6885 -1.8271 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 14 1 0 0 0 0
+M CHG 2 11 1 14 -1
+M END
+> <DSSTox_RID>
+20042
+
+> <DSSTox_CID>
+42
+
+> <DSSTox_Generic_SID>
+20042
+
+> <DSSTox_FileID>
+43_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H27NO
+
+> <STRUCTURE_MolecularWeight>
+201.3489
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+representative isomer in mixture
+
+> <TestSubstance_ChemicalName>
+Alkyldimethylamine oxides, commercial grade
+
+> <TestSubstance_CASRN>
+NOCAS
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture, C10-16 [70592-80-2], C12-18 [68955-55-5], C12-16 [68439-70-3], C14-18 [68390-99-8], structure shown C-12
+
+> <STRUCTURE_ChemicalName_IUPAC>
+decyl(dimethyl)amine oxide
+
+> <STRUCTURE_SMILES>
+[O-][N+](C)(C)CCCCCCCCCC
+
+> <STRUCTURE_Parent_SMILES>
+[O-][N+](C)(C)CCCCCCCCCC
+
+> <STRUCTURE_InChI>
+InChI=1/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
+
+> <STRUCTURE_InChIKey>
+ZRKZFNZPJKEWPC-UHFFFAOYAU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALKYLDIMETHYLAMINE%20OXIDES,%20COMMERCIAL%20GRADE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 4.2744 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2901 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4278 -2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2095 -2.7532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3216 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9892 -0.6126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5773 -2.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7336 -2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7336 -0.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8831 -2.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20043
+
+> <DSSTox_CID>
+43
+
+> <DSSTox_Generic_SID>
+20043
+
+> <DSSTox_FileID>
+44_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H6N4O3
+
+> <STRUCTURE_MolecularWeight>
+158.1164
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allantoin
+
+> <TestSubstance_CASRN>
+97-59-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-(2,5-dioxoimidazolidin-4-yl)urea
+
+> <STRUCTURE_SMILES>
+O=C1C(NC(=O)N1)NC(=O)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C(NC(=O)N1)NC(=O)N
+
+> <STRUCTURE_InChI>
+InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2
+
+> <STRUCTURE_InChIKey>
+POJWUDADGALRAB-BANUENCFCI
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLANTOIN.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20044
+
+> <DSSTox_CID>
+44
+
+> <DSSTox_Generic_SID>
+20044
+
+> <DSSTox_FileID>
+45_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H6O
+
+> <STRUCTURE_MolecularWeight>
+58.0791
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl alcohol
+
+> <TestSubstance_CASRN>
+107-18-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+prop-2-en-1-ol
+
+> <STRUCTURE_SMILES>
+C=CCO
+
+> <STRUCTURE_Parent_SMILES>
+C=CCO
+
+> <STRUCTURE_InChI>
+InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2
+
+> <STRUCTURE_InChIKey>
+XXROGKLTLUQVRX-UHFFFAOYAC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+Mutagenicity_SAL_CPDB added v3a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20ALCOHOL.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -0.6638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20045
+
+> <DSSTox_CID>
+45
+
+> <DSSTox_Generic_SID>
+39231
+
+> <DSSTox_FileID>
+46_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H5Cl
+
+> <STRUCTURE_MolecularWeight>
+76.5248
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl chloride
+
+> <TestSubstance_CASRN>
+107-05-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-chloroprop-1-ene
+
+> <STRUCTURE_SMILES>
+C=CCCl
+
+> <STRUCTURE_Parent_SMILES>
+C=CCCl
+
+> <STRUCTURE_InChI>
+InChI=1/C3H5Cl/c1-2-3-4/h2H,1,3H2
+
+> <STRUCTURE_InChIKey>
+OSDWBNJEKMUWAV-UHFFFAOYAQ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+NTP bioassay inadequate
+
+> <TargetSites_Rat_Male>
+NTP bioassay inadequate
+
+> <TargetSites_Rat_Female>
+NTP bioassay inadequate
+
+> <ActivityOutcome_CPDBAS_Rat>
+inconclusive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <NTP_TechnicalReport>
+TR 73
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20CHLORIDE.html
+
+$$$$
+
+
+
+ 8 8 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1485 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3041 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4526 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6082 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7567 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4231 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0895 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 8 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20046
+
+> <DSSTox_CID>
+46
+
+> <DSSTox_Generic_SID>
+39232
+
+> <DSSTox_FileID>
+47_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H10O2
+
+> <STRUCTURE_MolecularWeight>
+114.1424
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl glycidyl ether
+
+> <TestSubstance_CASRN>
+106-92-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-[(allyloxy)methyl]oxirane
+
+> <STRUCTURE_SMILES>
+C=CCOCC1CO1
+
+> <STRUCTURE_Parent_SMILES>
+C=CCOCC1CO1
+
+> <STRUCTURE_InChI>
+InChI=1/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2
+
+> <STRUCTURE_InChIKey>
+LSWYGACWGAICNM-UHFFFAOYAR
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <TD50_Mouse_mg>
+182
+
+> <TD50_Mouse_mmol>
+1.59449950237598
+
+> <ActivityScore_CPDBAS_Mouse>
+26
+
+> <TargetSites_Mouse_Male>
+nasal cavity
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 376
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20GLYCIDYL%20ETHER.html
+
+$$$$
+
+
+
+ 6 5 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1525 -1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3050 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -1.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7624 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20047
+
+> <DSSTox_CID>
+47
+
+> <DSSTox_Generic_SID>
+20047
+
+> <DSSTox_FileID>
+48_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H5NS
+
+> <STRUCTURE_MolecularWeight>
+99.1542
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl isothiocyanate
+
+> <TestSubstance_CASRN>
+57-06-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-isothiocyanatoprop-1-ene
+
+> <STRUCTURE_SMILES>
+C=CCN=C=S
+
+> <STRUCTURE_Parent_SMILES>
+C=CCN=C=S
+
+> <STRUCTURE_InChI>
+InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
+
+> <STRUCTURE_InChIKey>
+ZOJBYZNEUISWFT-UHFFFAOYAS
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+96
+
+> <TD50_Rat_mmol>
+0.968188942072045
+
+> <ActivityScore_CPDBAS_Rat>
+26
+
+> <TargetSites_Rat_Male>
+urinary bladder
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 234
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20ISOTHIOCYANATE.html
+
+$$$$
+
+
+
+ 10 9 0 0 0 0 0 0 0 0 1 V2000
+ 4.6087 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6087 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7629 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9171 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9171 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0713 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4626 -1.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3084 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1542 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20048
+
+> <DSSTox_CID>
+48
+
+> <DSSTox_Generic_SID>
+39233
+
+> <DSSTox_FileID>
+49_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H14O2
+
+> <STRUCTURE_MolecularWeight>
+142.1956
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl isovalerate
+
+> <TestSubstance_CASRN>
+2835-39-4
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+allyl 3-methylbutanoate
+
+> <STRUCTURE_SMILES>
+O=C(CC(C)C)OCC=C
+
+> <STRUCTURE_Parent_SMILES>
+O=C(CC(C)C)OCC=C
+
+> <STRUCTURE_InChI>
+InChI=1/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3
+
+> <STRUCTURE_InChIKey>
+HOMAGVUCNZNWBC-UHFFFAOYAF
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+123
+
+> <TD50_Rat_mmol>
+0.865005668248525
+
+> <ActivityScore_CPDBAS_Rat>
+26
+
+> <TargetSites_Rat_Male>
+hematopoietic system
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+62.8
+
+> <TD50_Mouse_mmol>
+0.441645170455345
+
+> <ActivityScore_CPDBAS_Mouse>
+32
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+hematopoietic system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 253
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20ISOVALERATE.html
+
+$$$$
+
+
+
+ 9 8 0 0 0 0 0 0 0 0 1 V2000
+ 4.6080 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4560 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -1.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4560 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 -2.6588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6080 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 2 0 0 0 0
+ 7 8 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20049
+
+> <DSSTox_CID>
+49
+
+> <DSSTox_Generic_SID>
+20049
+
+> <DSSTox_FileID>
+50_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H7N3O2
+
+> <STRUCTURE_MolecularWeight>
+129.1182
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Allyl-1-nitrosourea
+
+> <TestSubstance_CASRN>
+760-56-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-nitroso-1-prop-2-en-1-ylurea
+
+> <STRUCTURE_SMILES>
+NC(=O)N(CC=C)N=O
+
+> <STRUCTURE_Parent_SMILES>
+NC(=O)N(CC=C)N=O
+
+> <STRUCTURE_InChI>
+InChI=1/C4H7N3O2/c1-2-3-7(6-9)4(5)8/h2H,1,3H2,(H2,5,8)/f/h5H2
+
+> <STRUCTURE_InChIKey>
+WBBDVRPSJSJSPC-GLFQYTTQCA
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+0.341
+
+> <TD50_Rat_mmol>
+2.64099096796579E-03
+
+> <ActivityScore_CPDBAS_Rat>
+52
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+large intestine; lung; stomach
+
+> <TargetSites_Rat_Female>
+mammary gland; stomach; uterus
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ALLYL-1-NITROSOUREA.html
+
+$$$$
+
+
+
+ 7 5 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1521 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3042 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4563 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6084 -0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5945 -1.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9263 -1.9954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 6 7 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20050
+
+> <DSSTox_CID>
+50
+
+> <DSSTox_Generic_SID>
+20050
+
+> <DSSTox_FileID>
+51_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H9ClN2
+
+> <STRUCTURE_MolecularWeight>
+108.5705
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allylhydrazine.HCl
+
+> <TestSubstance_CASRN>
+52207-83-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [7422-78-8]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+prop-2-en-1-ylhydrazine hydrochloride
+
+> <STRUCTURE_SMILES>
+C=CCNN.HCl
+
+> <STRUCTURE_Parent_SMILES>
+C=CCNN
+
+> <STRUCTURE_InChI>
+InChI=1/C3H8N2.ClH/c1-2-3-5-4;/h2,5H,1,3-4H2;1H
+
+> <STRUCTURE_InChIKey>
+PWGPATVPEGLIAN-UHFFFAOYAO
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+34.2
+
+> <TD50_Mouse_mmol>
+0.315002694101989
+
+> <ActivityScore_CPDBAS_Mouse>
+34
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+lung
+
+> <TargetSites_Mouse_Female>
+lung; vascular system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYLHYDRAZINE.HCl.html
+
+$$$$
+
+
+
+ 12 8 0 0 0 0 0 0 0 0 2 V2000
+ 5.3200 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3200 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3200 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9900 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.6500 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.3300 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3300 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3300 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.6600 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.3250 -3.9900 0.0000 Al 0 1 0 0 0 0 0 0 0 0 0 0
+ 1.9950 -3.9900 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 10 1 0 0 0 0
+M CHG 6 4 -1 5 -1 9 -1 10 -1 11 3 12 1
+M END
+> <DSSTox_RID>
+20051
+
+> <DSSTox_CID>
+51
+
+> <DSSTox_Generic_SID>
+39234
+
+> <DSSTox_FileID>
+52_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+AlKO8S2
+
+> <STRUCTURE_MolecularWeight>
+258.18674
+
+> <STRUCTURE_ChemicalType>
+inorganic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aluminum potassium sulfate
+
+> <TestSubstance_CASRN>
+10043-67-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+aluminum potassium sulfate
+
+> <STRUCTURE_SMILES>
+O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+]
+
+> <STRUCTURE_InChI>
+InChI=1/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4/fAl.K.2O4S/q2m;2*-2
+
+> <STRUCTURE_InChIKey>
+GRLPQNLYRHEGIJ-MHPHYJPNCZ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALUMINUM%20POTASSIUM%20SULFATE.html
+
+$$$$
+
+
+
+ 19 21 0 0 0 0 0 0 0 0 1 V2000
+ 3.4588 -5.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4588 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6036 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9095 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9095 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6036 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4588 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4588 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3059 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3059 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0624 -3.9909 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 -5.3212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
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+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <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
+
+$$$$
+
+
+
+ 20 21 0 0 0 0 0 0 0 0 1 V2000
+ 14.3944 -3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1277 -2.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8542 -1.6410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1345 -3.8289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8822 -3.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8026 -4.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7230 -3.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4563 -3.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 -2.9365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2108 -3.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2176 -2.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9509 -2.8789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9720 -1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6621 -2.2599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8925 -0.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1016 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2531 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1405 -2.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4648 -2.1592 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
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 20 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 19 2 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
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 17 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 17 18 1 0 0 0 0
+ 19 20 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20056
+
+> <DSSTox_CID>
+56
+
+> <DSSTox_Generic_SID>
+39236
+
+> <DSSTox_FileID>
+57_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H14N8S3
+
+> <STRUCTURE_MolecularWeight>
+330.4561
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Amino-4-[2-[(2-guanidinothiazol-4-yl)methylthio], ethylamino]-1,2,5-thiadiazole
+
+> <TestSubstance_CASRN>
+78441-84-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+BL-6341
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-{4-[({2-[(4-amino-1,2,5-thiadiazol-3-yl)amino]ethyl}sulfanyl)methyl]-1,3-thiazol-2-yl}guanidine
+
+> <STRUCTURE_SMILES>
+N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1
+
+> <STRUCTURE_Parent_SMILES>
+N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1
+
+> <STRUCTURE_InChI>
+InChI=1/C9H14N8S3/c10-6-7(17-20-16-6)13-1-2-18-3-5-4-19-9(14-5)15-8(11)12/h4H,1-3H2,(H2,10,16)(H,13,17)(H4,11,12,14,15)/f/h11,13,15H,10,12H2
+
+> <STRUCTURE_InChIKey>
+MOMKQYRYLQUFMV-GVMYFUFNCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+4990
+
+> <TD50_Rat_mmol>
+15.1003416187506
+
+> <ActivityScore_CPDBAS_Rat>
+14
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+stomach
+
+> <TargetSites_Rat_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <Note_CPDBAS>
+Rat added v2a; CPDB lists HCl complex in some instances in tables but referenced study for this chemical does not specify HCl complex - parent is assumed correct
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-4-[2-[(2-GUANIDINOTHIAZOL-4-YL)METHYLTHIO].html
+
+$$$$
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+
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+> <Species>
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+
+> <TargetSites_Rat_Male>
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+> <ActivityScore_CPDBAS_Mouse>
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+> <TargetSites_Mouse_Male>
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+> <TargetSites_Mouse_Female>
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+
+> <ActivityOutcome_CPDBAS_Mouse>
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+> <ActivityOutcome_CPDBAS_SingleCellCall>
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+> <ActivityOutcome_CPDBAS_MultiCellCall>
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+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 111
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-AMINO-2-METHYLANTHRAQUINONE.html
+
+$$$$
+
+
+
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+
+> <STRUCTURE_InChIKey>
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+> <StudyType>
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+> <Species>
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+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOLE.html
+
+$$$$
+
+
+
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+
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+
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+> <STRUCTURE_Parent_SMILES>
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+
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+
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+> <StudyType>
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+> <Species>
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+
+> <TD50_Rat_mmol>
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+> <ActivityScore_CPDBAS_Rat>
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+> <TargetSites_Rat_Female>
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+> <ActivityOutcome_CPDBAS_Rat>
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+> <ActivityOutcome_CPDBAS_SingleCellCall>
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+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE.html
+
+$$$$
+
+
+
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+
+> <DSSTox_CID>
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+2-Amino-4-(5-nitro-2-furyl)thiazole
+
+> <TestSubstance_CASRN>
+38514-71-5
+
+> <TestSubstance_Description>
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+
+> <STRUCTURE_ChemicalName_IUPAC>
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+
+> <STRUCTURE_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1
+
+> <STRUCTURE_InChI>
+InChI=1/C7H5N3O3S/c8-7-9-4(3-14-7)5-1-2-6(13-5)10(11)12/h1-3H,(H2,8,9)/f/h8H2
+
+> <STRUCTURE_InChIKey>
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+
+> <StudyType>
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+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
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+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
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+
+> <TD50_Rat_mmol>
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+
+> <ActivityScore_CPDBAS_Rat>
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+
+> <TargetSites_Rat_Female>
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+> <ActivityOutcome_CPDBAS_Rat>
+active
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+
+> <TD50_Mouse_mmol>
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+
+> <ActivityScore_CPDBAS_Mouse>
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+
+> <TargetSites_Mouse_Female>
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+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-4-(5-NITRO-2-FURYL)THIAZOLE.html
+
+$$$$
+
+
+
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+> <DSSTox_Generic_SID>
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+
+> <STRUCTURE_Shown>
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+
+> <TestSubstance_ChemicalName>
+trans-5-Amino-3[2-(5-nitro-2-furyl)vinyl]-1,2,4-oxadiazole
+
+> <TestSubstance_CASRN>
+28754-68-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine
+
+> <STRUCTURE_SMILES>
+NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1
+
+> <STRUCTURE_InChI>
+InChI=1/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)/b3-1+/f/h9H2
+
+> <STRUCTURE_InChIKey>
+RMZNNIOKNRDECR-OYGOROAMDP
+
+> <StudyType>
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+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
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+> <TD50_Mouse_mg>
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+
+> <TD50_Mouse_mmol>
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+
+> <ActivityScore_CPDBAS_Mouse>
+32
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+hematopoietic system; stomach
+
+> <TargetSites_Mouse_Female>
+hematopoietic system; stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/trans-5-AMINO-3[2-(5-NITRO-2-FURYL)VINYL]-1,2,4-OX.html
+
+$$$$
+
+
+
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+ 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 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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+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 7 8 2 0 0 0 0
+M CHG 2 2 1 11 -1
+M END
+> <DSSTox_RID>
+20062
+
+> <DSSTox_CID>
+62
+
+> <DSSTox_Generic_SID>
+20062
+
+> <DSSTox_FileID>
+63_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H6N2O3
+
+> <STRUCTURE_MolecularWeight>
+154.1234
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-4-nitrophenol
+
+> <TestSubstance_CASRN>
+99-57-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-4-nitrophenol
+
+> <STRUCTURE_SMILES>
+O=[N+](C1=CC(=C(C=C1)O)N)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+O=[N+](C1=CC(=C(C=C1)O)N)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2
+
+> <STRUCTURE_InChIKey>
+VLZVIIYRNMWPSN-UHFFFAOYAN
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+839
+
+> <TD50_Rat_mmol>
+5.44368992638366
+
+> <ActivityScore_CPDBAS_Rat>
+18
+
+> <TargetSites_Rat_Male>
+kidney
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 339
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-4-NITROPHENOL.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 2 V2000
+ 0.0000 -3.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6642 -2.3037 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.9925 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6567 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 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
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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
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+ 3.9889 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 0.0000 -3.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 8 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+M CHG 2 9 1 11 -1
+M END
+> <DSSTox_RID>
+20064
+
+> <DSSTox_CID>
+64
+
+> <DSSTox_Generic_SID>
+20064
+
+> <DSSTox_FileID>
+65_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H6N2O3
+
+> <STRUCTURE_MolecularWeight>
+154.1234
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Amino-2-nitrophenol
+
+> <TestSubstance_CASRN>
+119-34-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-amino-2-nitrophenol
+
+> <STRUCTURE_SMILES>
+OC1=C(C=C(C=C1)N)[N+](=O)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+OC1=C(C=C(C=C1)N)[N+](=O)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2
+
+> <STRUCTURE_InChIKey>
+WHODQVWERNSQEO-UHFFFAOYAM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+309
+
+> <TD50_Rat_mmol>
+2.00488699314965
+
+> <ActivityScore_CPDBAS_Rat>
+23
+
+> <TargetSites_Rat_Male>
+urinary bladder
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 94
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-AMINO-2-NITROPHENOL.html
+
+$$$$
+
+
+
+ 15 16 0 0 0 0 0 0 0 0 2 V2000
+ 3.1238 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3406 -2.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0747 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 9.1074 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
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+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
+M CHG 2 13 1 14 -1
+M END
+> <DSSTox_RID>
+20065
+
+> <DSSTox_CID>
+65
+
+> <DSSTox_Generic_SID>
+39238
+
+> <DSSTox_FileID>
+66_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H7N3O2S
+
+> <STRUCTURE_MolecularWeight>
+221.2332
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-4-(p-nitrophenyl)thiazole
+
+> <TestSubstance_CASRN>
+2104-09-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-(4-nitrophenyl)-1,3-thiazol-2-amine
+
+> <STRUCTURE_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1
+
+> <STRUCTURE_InChI>
+InChI=1/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)/f/h10H2
+
+> <STRUCTURE_InChIKey>
+RIKJWJIWXCUKQV-GIMVELNWCN
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+9.95
+
+> <TD50_Mouse_mmol>
+4.49751664759177E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+43
+
+> <TargetSites_Mouse_Female>
+hematopoietic system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-4-(p-NITROPHENYL)THIAZOLE.html
+
+$$$$
+
+
+
+ 9 9 0 0 0 0 0 0 0 0 2 V2000
+ 5.1188 -0.2969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4533 -1.4486 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.1225 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3393 -2.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0749 -2.1141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0749 -0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3393 -0.3737 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 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
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+ 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
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+ 3 5 2 0 0 0 0
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+ 6 7 2 0 0 0 0
+ 8 9 1 0 0 0 0
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+ 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
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+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+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
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+ 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
+
+$$$$
+
+
+
+ 9 8 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1544 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2.3088 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20070
+
+> <DSSTox_CID>
+70
+
+> <DSSTox_Generic_SID>
+20070
+
+> <DSSTox_FileID>
+71_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H13NO2
+
+> <STRUCTURE_MolecularWeight>
+131.1742
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+6-Aminocaproic acid
+
+> <TestSubstance_CASRN>
+60-32-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+6-aminohexanoic acid
+
+> <STRUCTURE_SMILES>
+OC(=O)CCCCCN
+
+> <STRUCTURE_Parent_SMILES>
+OC(=O)CCCCCN
+
+> <STRUCTURE_InChI>
+InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H
+
+> <STRUCTURE_InChIKey>
+SLXKOJJOQWFEFD-FZOZFQFYCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/6-AMINOCAPROIC%20ACID.html
+
+$$$$
+
+
+
+ 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
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+ 3.3251 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9804 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5 6 1 0 0 0 0
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+ 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
+
+$$$$
+
+
+
+ 15 15 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3339 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 5.9906 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3308 -3.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6567 -3.6343 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20072
+
+> <DSSTox_CID>
+72
+
+> <DSSTox_Generic_SID>
+20072
+
+> <DSSTox_FileID>
+73_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H12ClN
+
+> <STRUCTURE_MolecularWeight>
+205.6865
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Aminodiphenyl.HCl
+
+> <TestSubstance_CASRN>
+2113-61-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [92-67-1]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+biphenyl-4-amine hydrochloride
+
+> <STRUCTURE_SMILES>
+NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+NC1(=CC=C(C=C1)C2=CC=CC=C2)
+
+> <STRUCTURE_InChI>
+InChI=1/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1H
+
+> <STRUCTURE_InChIKey>
+GUHXYHYUBFCYGJ-UHFFFAOYAT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+0.98
+
+> <TD50_Rat_mmol>
+4.76453243163747E-03
+
+> <ActivityScore_CPDBAS_Rat>
+50
+
+> <TargetSites_Rat_Female>
+mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.HCl.html
+
+$$$$
+
+
+
+ 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
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+ 6 7 1 0 0 0 0
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+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20073
+
+> <DSSTox_CID>
+73
+
+> <DSSTox_Generic_SID>
+39239
+
+> <DSSTox_FileID>
+74_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H9NO
+
+> <STRUCTURE_MolecularWeight>
+183.2092
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Aminodiphenylene oxide
+
+> <TestSubstance_CASRN>
+3693-22-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+dibenzo[b,d]furan-2-amine
+
+> <STRUCTURE_SMILES>
+NC3=CC1=C(C=C3)OC2=C1C=CC=C2
+
+> <STRUCTURE_Parent_SMILES>
+NC3=CC1=C(C=C3)OC2=C1C=CC=C2
+
+> <STRUCTURE_InChI>
+InChI=1/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2
+
+> <STRUCTURE_InChIKey>
+FFYZMBQLAYDJIG-UHFFFAOYAK
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+4.24
+
+> <TD50_Mouse_mmol>
+0.023142942603319
+
+> <ActivityScore_CPDBAS_Mouse>
+47
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable
+
+> <TargetSites_Mouse_Male>
+liver; urinary bladder
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINODIPHENYLENE%20OXIDE.html
+
+$$$$
+
+
+
+ 12 12 0 0 0 0 0 0 0 0 1 V2000
+ 4.0663 -4.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6134 -2.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3039 -2.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7568 -1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0663 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9228 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5241 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3039 -4.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1519 -4.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -4.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1519 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20074
+
+> <DSSTox_CID>
+74
+
+> <DSSTox_Generic_SID>
+20074
+
+> <DSSTox_FileID>
+75_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H17NO2
+
+> <STRUCTURE_MolecularWeight>
+171.2388
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-(Aminomethyl)cyclohexaneacetic acid
+
+> <TestSubstance_CASRN>
+60142-96-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+[1-(aminomethyl)cyclohexyl]acetic acid
+
+> <STRUCTURE_SMILES>
+NCC1(CC(=O)O)CCCCC1
+
+> <STRUCTURE_Parent_SMILES>
+NCC1(CC(=O)O)CCCCC1
+
+> <STRUCTURE_InChI>
+InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H
+
+> <STRUCTURE_InChIKey>
+UGJMXCAKCUNAIE-WXRBYKJCCG
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+5850
+
+> <TD50_Rat_mmol>
+34.1628182397914
+
+> <ActivityScore_CPDBAS_Rat>
+10
+
+> <TargetSites_Rat_Male>
+pancreas
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <Note_CPDBAS>
+Rat added v3a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-(AMINOMETHYL)CYCLOHEXANEACETIC%20ACID.html
+
+$$$$
+
+
+
+ 19 18 0 0 0 0 0 0 0 0 1 V2000
+ 1.3251 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3129 -4.5673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9543 -2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2829 -3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2829 -1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3129 -2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9543 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3129 -6.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9877 -4.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -8.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4827 -6.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1133 -5.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4827 -5.3448 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8343 -5.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4827 -3.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 4 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 19 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20075
+
+> <DSSTox_CID>
+75
+
+> <DSSTox_Generic_SID>
+20075
+
+> <DSSTox_FileID>
+76_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H18N2O6S
+
+> <STRUCTURE_MolecularWeight>
+294.3247
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex H2SO4
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2,2'-[(4-Aminophenyl)imino]bisethanol sulfate
+
+> <TestSubstance_CASRN>
+54381-16-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [7575-35-1]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2,2'-[(4-aminophenyl)imino]diethanol sulfate (salt)
+
+> <STRUCTURE_SMILES>
+OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1
+
+> <STRUCTURE_Parent_SMILES>
+OCCN(CCO)c1ccc(N)cc1
+
+> <STRUCTURE_InChI>
+InChI=1/C10H16N2O2.H2O4S/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14;1-5(2,3)4/h1-4,13-14H,5-8,11H2;(H2,1,2,3,4)/f/h;1-2H
+
+> <STRUCTURE_InChIKey>
+KMCFMEHSEWDYKG-ATDHBCBACR
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+Rat added v2a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2,2'-[(4-AMINOPHENYL)IMINO]BISETHANOL%20SULFATE.html
+
+$$$$
+
+
+
+ 6 6 0 0 0 0 0 0 0 0 1 V2000
+ 1.3304 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1104 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 -1.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1104 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 2 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20076
+
+> <DSSTox_CID>
+76
+
+> <DSSTox_Generic_SID>
+20076
+
+> <DSSTox_FileID>
+77_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H4N4
+
+> <STRUCTURE_MolecularWeight>
+84.08
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Aminotriazole
+
+> <TestSubstance_CASRN>
+61-82-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+tautomers
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1H-1,2,4-triazol-3-amine
+
+> <STRUCTURE_SMILES>
+C1(N=CNN=1)N
+
+> <STRUCTURE_Parent_SMILES>
+C1(N=CNN=1)N
+
+> <STRUCTURE_InChI>
+InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h5H,3H2
+
+> <STRUCTURE_InChIKey>
+KLSJWNVTNUYHDU-YPUDGCQOCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse; hamster
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+9.94
+
+> <TD50_Rat_mmol>
+0.118220742150333
+
+> <ActivityScore_CPDBAS_Rat>
+35
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+thyroid gland
+
+> <TargetSites_Rat_Female>
+pituitary gland; thyroid gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+25.3
+
+> <TD50_Mouse_mmol>
+0.300903901046622
+
+> <ActivityScore_CPDBAS_Mouse>
+34
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityScore_CPDBAS_Hamster>
+0
+
+> <TD50_Hamster_Note>
+no positive results
+
+> <TargetSites_Hamster_Male>
+no positive results
+
+> <TargetSites_Hamster_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINOTRIAZOLE.html
+
+$$$$
+
+
+
+ 14 13 0 0 0 0 0 0 0 0 1 V2000
+ 1.1352 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2703 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4055 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5680 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7032 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8383 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9735 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1086 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2712 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4063 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5415 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1352 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6766 -2.0241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 12 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 14 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20077
+
+> <DSSTox_CID>
+77
+
+> <DSSTox_Generic_SID>
+20077
+
+> <DSSTox_FileID>
+78_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C11H23NO2
+
+> <STRUCTURE_MolecularWeight>
+201.3058
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+11-Aminoundecanoic acid
+
+> <TestSubstance_CASRN>
+2432-99-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+11-aminoundecanoic acid
+
+> <STRUCTURE_SMILES>
+OC(=O)CCCCCCCCCCN
+
+> <STRUCTURE_Parent_SMILES>
+OC(=O)CCCCCCCCCCN
+
+> <STRUCTURE_InChI>
+InChI=1/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)/f/h13H
+
+> <STRUCTURE_InChIKey>
+GUOSQNAUYHMCRU-NDKGDYFDCZ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+1100
+
+> <TD50_Rat_mmol>
+5.46432343231044
+
+> <ActivityScore_CPDBAS_Rat>
+18
+
+> <TargetSites_Rat_Male>
+liver; urinary bladder
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <NTP_TechnicalReport>
+TR 216
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/11-AMINOUNDECANOIC%20ACID.html
+
+$$$$
+
+
+
+ 6 4 0 0 0 0 0 0 0 0 2 V2000
+ 2.6600 -2.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6600 -1.3320 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.3280 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6600 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9880 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3320 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+M CHG 2 2 1 6 -1
+M END
+> <DSSTox_RID>
+20078
+
+> <DSSTox_CID>
+78
+
+> <DSSTox_Generic_SID>
+20078
+
+> <DSSTox_FileID>
+79_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+H4ClN
+
+> <STRUCTURE_MolecularWeight>
+53.4915
+
+> <STRUCTURE_ChemicalType>
+inorganic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ammonium chloride
+
+> <TestSubstance_CASRN>
+12125-02-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+ammonium chloride
+
+> <STRUCTURE_SMILES>
+[H][N+]([H])([H])[H].[Cl-]
+
+> <STRUCTURE_InChI>
+InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1
+
+> <STRUCTURE_InChIKey>
+NLXLAEXVIDQMFP-DWOZJLMICO
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMMONIUM%20CHLORIDE.html
+
+$$$$
+
+
+
+ 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
+ 1.1505 -3.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.3253 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.1505 -5.3204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6312 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2963 -3.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6312 -4.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6264 -3.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3011 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 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
+ 0.9710 -1.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 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
+ 1 6 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 13 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
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+ 7 9 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 2 0 0 0 0
+M CHG 4 4 -1 11 -1 14 1 15 1
+M END
+> <DSSTox_RID>
+20079
+
+> <DSSTox_CID>
+79
+
+> <DSSTox_Generic_SID>
+20079
+
+> <DSSTox_FileID>
+80_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H14N2O7
+
+> <STRUCTURE_MolecularWeight>
+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
+
+$$$$
+
+
+
+ 2 0 0 0 0 0 0 0 0 0 2 V2000
+ 10.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.3600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+M CHG 2 1 1 2 -1
+M END
+> <DSSTox_RID>
+20080
+
+> <DSSTox_CID>
+80
+
+> <DSSTox_Generic_SID>
+20080
+
+> <DSSTox_FileID>
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+
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+
+> <STRUCTURE_MolecularWeight>
+35.0458
+
+> <STRUCTURE_ChemicalType>
+inorganic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ammonium hydroxide
+
+> <TestSubstance_CASRN>
+1336-21-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+ammonium hydroxide
+
+> <STRUCTURE_SMILES>
+[N+].[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/H3N.H2O/h1H3;1H2/fH4N.HO/h1H;1h/q+1;-1
+
+> <STRUCTURE_InChIKey>
+VHUUQVKOLVNVRT-QBBVKLOVCT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMMONIUM%20HYDROXIDE.html
+
+$$$$
+
+
+
+ 16 16 0 0 0 0 0 0 0 0 1 V2000
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+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20081
+
+> <DSSTox_CID>
+81
+
+> <DSSTox_Generic_SID>
+20081
+
+> <DSSTox_FileID>
+82_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C11H18N2O3
+
+> <STRUCTURE_MolecularWeight>
+226.2748
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Amobarbital
+
+> <TestSubstance_CASRN>
+57-43-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione
+
+> <STRUCTURE_SMILES>
+N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O
+
+> <STRUCTURE_Parent_SMILES>
+N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O
+
+> <STRUCTURE_InChI>
+InChI=1/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H
+
+> <STRUCTURE_InChIKey>
+VIROVYVQCGLCII-BAINRFMOCW
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMOBARBITAL.html
+
+$$$$
+
+
+
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+ 21 22 1 0 0 0 0
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+ 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>
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+
+> <STRUCTURE_Formula>
+C18H28N2O4S
+
+> <STRUCTURE_MolecularWeight>
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+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex bis H2SO4
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+dl-Amphetamine sulfate
+
+> <TestSubstance_CASRN>
+60-13-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+racemic mixture of L- [51-62-7] and D- [51-63-8], parent [300-62-9], structure shown without stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-phenylpropan-2-amine sulfate (2:1)
+
+> <STRUCTURE_SMILES>
+O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C
+
+> <STRUCTURE_Parent_SMILES>
+C1=CC=CC=C1CC(N)C
+
+> <STRUCTURE_InChI>
+InChI=1/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/f/h;;1-2H
+
+> <STRUCTURE_InChIKey>
+PYHRZPFZZDCOPH-IPLSSONACD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 387
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/dl-AMPHETAMINE%20SULFATE.html
+
+$$$$
+
+
+
+ 29 28 0 0 1 0 0 0 0 0 1 V2000
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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
+
+$$$$
+
+
+
+ 11 10 0 0 0 0 0 0 0 0 1 V2000
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+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 9 10 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20084
+
+> <DSSTox_CID>
+84
+
+> <DSSTox_Generic_SID>
+20084
+
+> <DSSTox_FileID>
+85_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H13N3O2
+
+> <STRUCTURE_MolecularWeight>
+159.1876
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Amyl-1-nitrosourea
+
+> <TestSubstance_CASRN>
+10589-74-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-nitroso-1-pentylurea
+
+> <STRUCTURE_SMILES>
+O=C(N(CCCCC)N=O)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C(N(CCCCC)N=O)N
+
+> <STRUCTURE_InChI>
+InChI=1/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)/f/h7H2
+
+> <STRUCTURE_InChIKey>
+YYTNAQDGJQPZFU-IAUQMDSZCI
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+0.555
+
+> <TD50_Rat_mmol>
+3.48645246237772E-03
+
+> <ActivityScore_CPDBAS_Rat>
+51
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+hematopoietic system; lung; stomach
+
+> <TargetSites_Rat_Female>
+hematopoietic system; lung; mammary gland; stomach; uterus
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <Note_CPDBAS>
+TD50_Rat modified v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-AMYL-1-NITROSOUREA.html
+
+$$$$
+
+
+
+ 0 0 0 0 0 0 0 0 0 0 1 V2000
+M END
+> <DSSTox_RID>
+20085
+
+> <DSSTox_Generic_SID>
+20085
+
+> <DSSTox_FileID>
+86_CPDBAS_v5c
+
+> <STRUCTURE_ChemicalType>
+no structure
+
+> <STRUCTURE_Shown>
+no structure
+
+> <TestSubstance_ChemicalName>
+Amylopectin sulfate
+
+> <TestSubstance_CASRN>
+9047-13-6
+
+> <TestSubstance_Description>
+macromolecule
+
+> <ChemicalNote>
+non-linear polymer of glucose (Merck - amylopectic)
+
+> <STRUCTURE_InChI>
+InChI=1//
+
+> <STRUCTURE_InChIKey>
+MOSFIJXAXDLOML-UHFFFAOYAM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+283
+
+> <ActivityScore_CPDBAS_Rat>
+50
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active
+
+> <TargetSites_Rat_Male>
+large intestine
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <Note_CPDBAS>
+TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMYLOPECTIN%20SULFATE.html
+
+$$$$
+
+
+
+ 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
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+ 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
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+ 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
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+ 0.0000 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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+ 4.6553 -1.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 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
+
+$$$$
+
+
+
+ 16 18 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -4.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20095
+
+> <DSSTox_CID>
+95
+
+> <DSSTox_Generic_SID>
+20095
+
+> <DSSTox_FileID>
+96_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H8O2
+
+> <STRUCTURE_MolecularWeight>
+208.2121
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+9,10-Anthraquinone
+
+> <TestSubstance_CASRN>
+84-65-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+9,10-anthraquinone
+
+> <STRUCTURE_SMILES>
+O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3
+
+> <STRUCTURE_InChI>
+InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
+
+> <STRUCTURE_InChIKey>
+RZVHIXYEVGDQDX-UHFFFAOYAA
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/9,10-ANTHRAQUINONE.html
+
+$$$$
+
+
+
+ 33 30 0 0 0 0 0 0 0 0 2 V2000
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+ 28 29 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 30 31 1 0 0 0 0
+M CHG 4 1 1 2 1 19 -1 26 -1
+M END
+> <DSSTox_RID>
+20096
+
+> <DSSTox_CID>
+96
+
+> <DSSTox_Generic_SID>
+39240
+
+> <DSSTox_FileID>
+97_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H10K2O15Sb2
+
+> <STRUCTURE_MolecularWeight>
+667.8726
+
+> <STRUCTURE_ChemicalType>
+organometallic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Antimony potassium tartrate
+
+> <TestSubstance_CASRN>
+28300-74-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1~4,7~]tetradecane-3,9-dicarboxylate trihydrate
+
+> <STRUCTURE_SMILES>
+[K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O
+
+> <STRUCTURE_InChI>
+InChI=1/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/f2C4H2O6.2K.3H2O.2Sb/q2*-4;2m;;;;2m/rC8H6O12Sb2.2K.3H2O/c9-5(10)1-3-7(13)19-22(17-3)16-2(6(11)12)4-8(14)20-21(15-1)18-4;;;;;/h1-4H,(H,9,10)(H,11,12);;;3*1H2/q;2*+1;;;/p-2/fC8H4O12Sb2.2K.3H2O/q-2;2m;;;
+
+> <STRUCTURE_InChIKey>
+WBTCZEPSIIFINA-DYFLWLNICK
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TargetSites_Mouse_BothSexes>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANTIMONY%20POTASSIUM%20TARTRATE.html
+
+$$$$
+
+
+
+ 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/EPAFHM.csv b/test/data/EPAFHM.csv
new file mode 100644
index 0000000..9092abc
--- /dev/null
+++ b/test/data/EPAFHM.csv
@@ -0,0 +1,618 @@
+"STRUCTURE_SMILES","LC50_mmol"
+"C1=CC(C=O)=CC(OC)=C1OCCCCCC",1.13E-02
+"C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O",2.66E-01
+"CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1",
+"C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2",7.69E-03
+"CC1=C(NC=O)C=CC=C1Cl",2.75E-01
+"CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1",3.23E-03
+"C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C",5.33E-02
+"CCCSCCSCCC",4.22E-02
+"CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1",
+"OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO",
+"CCCSCCCCSCCC",1.45E-02
+"C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3",
+"C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3",
+"ClCCOC(=O)NC1CCCCC1",1.70E-01
+"O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC",2.08E+00
+"OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]",5.92E-02
+"NC(=O)OCC",5.88E+01
+"[O-]C(C1=CC=CC=C1O)=O.[Na+]",1.25E+01
+"C1=CC=CC=C1C(=O)N",5.46E+00
+"CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-]",7.07E-01
+"CN(C)N",1.31E-01
+"CC(C(C(NC([O-])=N1)=O)(C1=O)CC)CCC.[Na+]",1.99E-01
+"N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O",3.77E-01
+"O=C1C2=C(N=CN2C)N(C(=O)N1C)C",7.78E-01
+"C1=CC=C2C(=C1)C(=O)C(C)=CC2=O",6.39E-04
+"OC1=C(Cl)C(Cl)=C(Cl)C=C1Cl",4.44E-03
+"OC1=CC(C)=C(Cl)C=C1",3.84E-02
+"[H]Cl.C1=CC=CC=C1CC2=NCCN2",1.80E+00
+"O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C",7.82E-02
+"O(CC)CC",3.45E+01
+"O=C2N5[C@@]3([H])[C@@]1([H])[C@](C[C@]4([H])N(C7)CC[C@]34C6=C5C=CC=C6)([H])C7=CCO[C@]([H])1C2.O=C9N%12[C@@]%10([H])[C@@]8([H])[C@](C[C@]%11([H])N(C%14)CC[C@]%10%11C%13=C%12C=CC=C%13)([H])C%14=CCO[C@]([H])8C9.O=S(O)(O)=O",1.11E-03
+"NC1=CC=CC=C1",1.13E+00
+"O=C(OC1=C2C(=CC=C1)C=CC=C2)NC",4.35E-02
+"CCO",3.19E+02
+"C1(=NC=CC=C1C2CCCN2C).OS(O)(=O)=O",5.30E-02
+"C1(O)=CC=CC=C1C(=O)N",7.36E-01
+"O=C1NC(=O)NC=C1",
+"CCCCCC=O",1.75E-01
+"O=C1OC2=CC=CC=C2C(O)=C1CC3=C(O)C4=CC=CC=C4OC3=O",1.52E-02
+"C1(C=O)=CC=C(OC2=CC=CC=C2)C=C1",2.32E-02
+"CO",9.17E+02
+"OC(C)C",1.44E+02
+"CC(=O)C",1.23E+02
+"ClC(Cl)Cl",5.92E-01
+"CS(=O)C",4.35E+02
+"ClC(C(Cl)(Cl)Cl)(Cl)Cl",6.00E-03
+"OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl",5.16E-05
+"C1=CC(=CC=C1N)C(=O)CC",9.79E-01
+"OCCC",7.57E+01
+"CCCCO",2.33E+01
+"CCCCCO",5.36E+00
+"C1=CC=CC=C1",2.25E-01
+"CC(Cl)(Cl)Cl",3.55E-01
+"[S-]C1=NC(C(C(C)CCC)(CC)C(N1)=O)=O.[Na+]",9.91E-02
+"CC#N",4.01E+01
+"CC=O",7.67E-01
+"ClCCl",3.89E+00
+"IC(I)I",7.42E-03
+"[N+](C)(C)(C)C.[Cl-]",4.22E+00
+"CC(C)(C)O",8.65E+01
+"C(F)(F)(F)CO",1.19E+00
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+"CC(C)(C)C1=CC=C(C=C)C=C1",3.06E-03
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diff --git a/test/data/EPAFHM.mini.csv b/test/data/EPAFHM.mini.csv
new file mode 100644
index 0000000..c86cd33
--- /dev/null
+++ b/test/data/EPAFHM.mini.csv
@@ -0,0 +1,21 @@
+"STRUCTURE_SMILES","LC50_mmol"
+"C1=CC(C=O)=CC(OC)=C1OCCCCCC",1.13E-02
+"C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O",2.66E-01
+"CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1",
+"C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2",7.69E-03
+"CC1=C(NC=O)C=CC=C1Cl",2.75E-01
+"CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1",3.23E-03
+"C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C",5.33E-02
+"CCCSCCSCCC",4.22E-02
+"CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1",
+"OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO",
+"CCCSCCCCSCCC",1.45E-02
+"C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3",
+"C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3",
+"ClCCOC(=O)NC1CCCCC1",1.70E-01
+"O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC",2.08E+00
+"OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]",5.92E-02
+"NC(=O)OCC",5.88E+01
+"[O-]C(C1=CC=CC=C1O)=O.[Na+]",1.25E+01
+"C1=CC=CC=C1C(=O)N",5.46E+00
+"CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-]",7.07E-01
diff --git a/test/data/ISSCAN-multi.csv b/test/data/ISSCAN-multi.csv
new file mode 100644
index 0000000..b404683
--- /dev/null
+++ b/test/data/ISSCAN-multi.csv
@@ -0,0 +1,59 @@
+SMILES,ISSCAN
+CC(CCl)Cl,1
+C(Br)(Br)Br,1
+C=C(C)CCl,1
+O=Cc1ccco1,1
+COC34(C(COC(N)=O)C=1C(=O)C(N)=C(C)C(=O)C=1N4(CC2NC23)),1
+CC(N)Cc1ccccc1.CC(N)Cc1ccccc1,1
+Cc1cc(ccc1(N))C(=C2C=CC(=N)C=C2)c3ccc(N)cc3,1
+Oc1ccc(cc1)c2ccccc2,1
+CC(C)C=O,1
+N#CC(C#N)=Cc1ccccc1Cl,1
+Nc1ccc(cc1(N))[N+](=O)[O-],2
+NC(CCC(=O)NNc1ccc(CO)cc1)C(O)=O,2
+c1ccc2c(c1)nc(s2)SSc4nc3ccccc3s4,2
+C=CC=O,2
+CC(=O)Nc3cccc2Cc1ccccc1c23,2
+Cc1cccc2cccnc12,2
+Cc1ccc2ncccc2(c1),2
+CBr,2
+Nc1cc(ccc1(C(=O)O))[N+](=O)[O-],2
+C1N2CN3CN1CN(C2)C3,2
+O=[N+]([O-])c2cccc1ccccc12,2
+Oc1cccc2cccnc12,2
+O=CC(=C(C(=O)O)Cl)Cl,2
+CC1CN(N=O)C(=O)NC1(=O),2
+O1C2C1C3C4C2C5C3C6(C4(C(C5(C6(Cl)Cl)Cl)Cl)Cl)Cl,2
+OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,2
+Cc1cc(N)ccc1(N).OS(=O)(=O)O,2
+CC(O)CCl,2
+O=[N+]([O-])C(Cl)(Cl)Cl,2
+Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2,2
+c1cc2ccc3cccc4ccc(c1)c2c34,2
+CC(=O)Nc1ccc(cc1)C(=O)CCl,2
+FC(F)Cl,2
+CN(N=O)c1ccc(cc1)[N+](=O)[O-],2
+C=CC,2
+Oc4c(cc1cc(ccc1c4(N=Nc2ccc(c3ccccc23)S(=O)(=O)[O-]))S(=O)(=O)[O-])S(=O)(=O)[O-],0
+CC=NN(C)C=O,0
+Nc2ccc(N=Nc1ccccc1)c(N)n2,0
+Cc3cc(C)c(N=Nc1cc(c2ccccc2(c1(O)))S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-],0
+[O-]c1ccccc1c2ccccc2,0
+NNC(N)=O,0
+CNNCc1ccc(cc1)C(=O)NC(C)C,0
+c1cc(c(cc1c2ccc(c(c2Cl)Cl)Cl)Cl)Cl,0
+CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(C=C3)=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])c5ccc(cc5)S(=O)(=O)[O-],0
+COC(=O)C(c1ccccc1)C2CCCCN2,0
+CCCCC(CC)COS(=O)(=O)[O-],0
+Nc1ccccc1,0
+Cc1cccc(N)c1,0
+CN(C)CCN(Cc1cccs1)c2ccccn2,0
+CN(C)CCOC(C)(c1ccccc1)c2ccccn2,0
+Cc1cc(C)c(cc1(C))N=Nc3c(O)c(cc2cc(ccc23)S(=O)(=O)[O-])S(=O)(=O)[O-],0
+Cc1ccccc1(N),0
+CCC1(C(=O)N=C([O-])NC1(=O))c2ccccc2,0
+Nc5cc(cc6cc(c(N=Nc1ccc(cc1(O))c4ccc(N=Nc2c(O)c3c(N)cc(cc3(cc2S(=O)(=O)[O-]))S(=O)(=O)[O-])c(O)[c-]4)c(O)c56)S(=O)(=O)[O-])S(=O)(=O)[O-],0
+O=C1[N-]S(=O)(=O)c2ccccc12,0
+CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C,0
+C13(C4(C2(C5(C(C1(C2(Cl)Cl)Cl)(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,0
+CCOCCc1c(nc(N)[n+]2[nH]cnc12)c3ccccc3,0
diff --git a/test/data/cpdb_100.csv b/test/data/cpdb_100.csv
new file mode 100644
index 0000000..e691ccc
--- /dev/null
+++ b/test/data/cpdb_100.csv
@@ -0,0 +1,101 @@
+"STRUCTURE_Parent_SMILES ","STRUCTURE_InChI ","ActivityOutcome_CPDBAS_MultiCellCall ","STRUCTURE_Shown ","TestSubstance_ChemicalName ","ActivityScore_CPDBAS_Rat ","TD50_Hamster_mg mg","TD50_Rat_mmol mmol","ActivityOutcome_CPDBAS_SingleCellCall ","TD50_Rat_Note ","STRUCTURE_MolecularWeight ","TD50_Dog_mg mg","TargetSites_Mouse_BothSexes ","DSSTox_CID ","STRUCTURE_ChemicalName_IUPAC ","NTP_TechnicalReport ","TD50_Cynomolgus_mg mg","ActivityOutcome_CPDBAS_Rat ","ActivityOutcome_CPDBAS_Mutagenicity ","ActivityScore_CPDBAS_Mouse ","STRUCTURE_InChIKey ","ChemicalNote ","ActivityOutcome_CPDBAS_MultiCellCall_Details ","TestSubstance_CASRN ","DSSTox_RID ","TargetSites_Mouse_Male ","TD50_Dog_Primates_Note ","STRUCTURE_Formula ","TD50_Rat_mg mg","TestSubstance_Description ","ActivityScore_CPDBAS_Hamster ","Endpoint ","TargetSites_Cynomolgus ","STRUCTURE_TestedForm_DefinedOrganic ","StudyType ","Note_CPDBAS ","TargetSites_Rhesus ","DSSTox_FileID ","TD50_Mouse_mmol mmol","ActivityOutcome_CPDBAS_Dog_Primates ","ChemicalPage_URL ","TD50_Mouse_Note ","ActivityOutcome_CPDBAS_Hamster ","TD50_Mouse_mg mg","STRUCTURE_ChemicalType ","TargetSites_Rat_Male ","TargetSites_Hamster_Female ","TargetSites_Dog ","TargetSites_Mouse_Female ","TargetSites_Hamster_BothSexes ","STRUCTURE_SMILES ","ActivityOutcome_CPDBAS_Mouse ","TargetSites_Rat_BothSexes ","TargetSites_Hamster_Male ","TD50_Hamster_mmol mmol","TD50_Hamster_Note ","Species ","TargetSites_Rat_Female ","DSSTox_Generic_SID ","TD50_Rhesus_mg mg"
+"NC1C=CC2=C(N=1)NC3=CC=CC=C23","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","active","tested chemical","A-alpha-C",blank,blank,blank,"active","blank",183.2122039794922,blank,"blank",1.0,"9H-pyrido[2,3-b]indol-2-amine","blank",blank,"blank","active",35.0,"FJTNLJLPLJDTRM-DXMPFREMCP","blank","multisite active; multisex active","26148-68-5",20001.0,"liver; vascular system","blank","C11H9N3",blank,"single chemical compound",blank,"TD50; Tumor Target Sites","blank","parent","Carcinogenicity","blank","blank","1_CPDBAS_v5d",0.2720000147819519,"blank","http://potency.berkeley.edu/chempages/A-alpha-C.html","TD50 is harmonic mean of more than one positive test","blank",49.79999923706055,"defined organic","blank","blank","blank","liver; vascular system","blank","NC1C=CC2=C(N=1)NC3=CC=CC=C23","active","blank","blank",blank,"blank","mouse","blank",20001.0,blank
+"O=S(NC1=O)(OC(C)=C1)=O","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","inactive","tested chemical","Acesulfame-K",,,,"inactive","",201.24220275878906,,"",10606.0,"potassium 6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide","",,"","",0.0,"WBZFUFAFFUEMEI-COHKJUPYCC","parent [33665-90-6]","multisex inactive","55589-62-3",40770.0,"no positive results","","C4H4KNO4S",,"single chemical compound",,"TD50; Tumor Target Sites","","salt K","Carcinogenicity","Mouse added v5a; chemical added v5a","","2_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACESULFAME-K.html","no positive results","",,"defined organic","","","","no positive results","","O=S([N-]C1=O)(OC(C)=C1)=O.[K+]","inactive","","",,"","mouse","",30606.0,
+"CC=O","InChI=1/C2H4O/c1-2-3/h2H,1H3","active","tested chemical","Acetaldehyde",20.0,565.0,3.4700000286102295,"active","TD50 is harmonic mean of more than one positive test",44.0526008605957,,"",2.0,"acetaldehyde","",,"active","inactive",,"IKHGUXGNUITLKF-UHFFFAOYAB","","multisite active; multisex active; multispecies active","75-07-0",20002.0,"","","C2H4O",153.0,"single chemical compound",1.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","3_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETALDEHYDE.html","","active",,"defined organic","nasal cavity","oral cavity","","","","CC=O","","","nasal cavity; oral cavity",12.800000190734863,"TD50 is harmonic mean of more than one positive test","rat; hamster","nasal cavity",39224.0,
+"CC=NN(C)C=O","InChI=1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+","active","tested chemical","Acetaldehyde methylformylhydrazone",,,,"active","",100.12000274658203,,"",3.0,"N'-[(1E)-ethylidene]-N-methylformic hydrazide","",,"","inactive",46.0,"IMAGWKUTFZRWSB-HWKANZROBR","","multisite active; multisex active","16568-02-8",20003.0,"lung; preputial gland","","C4H8N2O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","4_CPDBAS_v5d",0.025100000202655792,"","http://potency.berkeley.edu/chempages/ACETALDEHYDE%20METHYLFORMYLHYDRAZONE.html","TD50 is harmonic mean of more than one positive test","",2.509999990463257,"defined organic","","","","clitoral gland; lung; stomach","","CC=NN(C)C=O","active","","",,"","mouse","",39225.0,
+"CC=NO","InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+","","tested chemical","Acetaldoxime",0.0,,,"inactive","no positive results",59.06719970703125,,"",4.0,"(1E)-acetaldehyde oxime","",,"inactive","inactive",,"FZENGILVLUJGJX-NSCUHMNNBP","","","107-29-9",20004.0,"","","C2H5NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","5_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETALDOXIME.html","","",,"defined organic","no positive results","","","","","CC=NO","","","",,"","rat","",20004.0,
+"CC(=O)N","InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2","active","tested chemical","Acetamide",21.0,,3.049999952316284,"active","TD50 is harmonic mean of more than one positive test",59.06719970703125,,"",5.0,"acetamide","",,"active","inactive",9.0,"DLFVBJFMPXGRIB-ZZOWFUDICC","","multisite active; multisex active; multispecies active","60-35-5",20005.0,"hematopoietic system","","C2H5NO",180.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","6_CPDBAS_v5d",51.0,"","http://potency.berkeley.edu/chempages/ACETAMIDE.html","","",3010.0,"defined organic","liver","","","no positive results","","CC(=O)N","active","","",,"","rat; mouse","liver",20005.0,
+"C1(=CC=C(C=C1)O)NC(C)=O","InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H","active","tested chemical","Acetaminophen",20.0,,3.2699999809265137,"active","TD50 is harmonic mean of more than one positive test",151.16259765625,,"",6.0,"N-(4-hydroxyphenyl)acetamide","TR 394; final call in CPDB differs due to additional data",,"active","inactive",17.0,"RZVAJINKPMORJF-BGGKNDAXCW","","multisite active; multisex active; multispecies active","103-90-2",20006.0,"liver","","C8H9NO2",495.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","7_CPDBAS_v5d",10.699999809265137,"","http://potency.berkeley.edu/chempages/ACETAMINOPHEN.html","TD50 is harmonic mean of more than one positive test","",1620.0,"defined organic","liver; urinary bladder","","","liver","","C1(=CC=C(C=C1)O)NC(C)=O","active","","",,"","rat; mouse","liver; urinary bladder",20006.0,
+"O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2","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","inactive","tested chemical","Acetohexamide",0.0,,,"inactive","no positive results",324.3952941894531,,"",7.0,"4-acetyl-N-[(cyclohexylamino)carbonyl]benzenesulfonamide","TR 050",,"inactive","inactive",0.0,"VGZSUPCWNCWDAN-XQMQJMAZCC","","multisex inactive; multispecies inactive","968-81-0",20007.0,"no positive results","","C15H20N2O4S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","8_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETOHEXAMIDE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2","inactive","","",,"","rat; mouse","no positive results",20007.0,
+"C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]","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","","tested chemical","Acetone[4-(5-nitro-2-furyl)-2-thiazolyl] hydrazone",43.0,,0.022700000554323196,"active","",266.27398681640625,,"",8.0,"propan-2-one [5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]hydrazone","",,"active","",,"CUWVNOSSZYUJAE-NDKGDYFDCK","","","18523-69-8",20008.0,"","","C10H10N4O3S",6.050000190734863,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","9_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETONE[4-(5-NITRO-2-FURYL)-2-THIAZOLYL]HYDRAZONE.html","","",,"defined organic","","","","","","C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]","","","",,"","rat","stomach",20008.0,
+"CC#N","InChI=1/C2H3N/c1-2-3/h1H3","inactive","tested chemical","Acetonitrile ",0.0,,,"inactive","no positive results",41.05189895629883,,"",9.0,"acetonitrile","TR 447",,"inactive","inactive",0.0,"WEVYAHXRMPXWCK-UHFFFAOYAJ","","multisex inactive; multispecies inactive","75-05-8",20009.0,"no positive results","","C2H3N",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","10_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETONITRILE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","CC#N","inactive","","",,"","rat; mouse","no positive results",20009.0,
+"CC(=NO)C","InChI=1/C3H7NO/c1-3(2)4-5/h5H,1-2H3","","tested chemical","Acetoxime",34.0,,0.16599999368190765,"active","",73.09380340576172,,"",10.0,"propan-2-one oxime","",,"active","",,"PXAJQJMDEXJWFB-UHFFFAOYAK","","","127-06-0",20010.0,"","","C3H7NO",12.100000381469727,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","11_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETOXIME.html","","",,"defined organic","liver","","","","","CC(=NO)C","","","",,"","rat","no positive results",20010.0,
+"O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C","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","","tested chemical","1'-Acetoxysafrole",35.0,,0.11400000005960464,"active","TD50 is harmonic mean of more than one positive test",220.22129821777344,,"",11.0,"1-(1,3-benzodioxol-5-yl)prop-2-en-1-yl acetate","",,"active","active",0.0,"TXUCQVJZBXYDKH-UHFFFAOYAY","","","34627-78-6",20011.0,"no positive results","","C12H12O4",25.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","12_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1'-ACETOXYSAFROLE.html","no positive results","",,"defined organic","stomach","","","","","O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C","inactive","","",,"","rat; mouse","",39226.0,
+"N(NC(C)=O)C1=CC=C(C=C1)CO","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","active","tested chemical","N'-Acetyl-4-(hydroxymethyl) phenylhydrazine",,,,"active","",180.20599365234375,,"",12.0,"N'-[4-(hydroxymethyl)phenyl]acetohydrazide","",,"","",27.0,"UFFJUAYKLIGSJF-KZFATGLACR","","multisite active; multisex active","65734-38-5",20012.0,"lung; vascular system","","C9H12N2O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","13_CPDBAS_v5d",1.340000033378601,"","http://potency.berkeley.edu/chempages/N'-ACETYL-4-(HYDROXYMETHYL)PHENYLHYDRAZINE.html","TD50 is harmonic mean of more than one positive test","",241.0,"defined organic","","","","lung; vascular system","","N(NC(C)=O)C1=CC=C(C=C1)CO","active","","",,"","mouse","",20012.0,
+"N(NC(C)=O)C(C1=CC=NC=C1)=O","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","active","tested chemical","1-Acetyl-2-isonicotinoylhydrazine",,,,"active","",179.17799377441406,,"",13.0,"N'-acetylpyridine-4-carbohydrazide","",,"","",25.0,"CVBGNAKQQUWBQV-PZWAIHAUCF","","multisex active","1078-38-2",20013.0,"lung","","C8H9N3O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","14_CPDBAS_v5d",1.840000033378601,"","http://potency.berkeley.edu/chempages/1-ACETYL-2-ISONICOTINOYLHYDRAZINE.html","TD50 is harmonic mean of more than one positive test","",330.0,"defined organic","","","","lung","","N(NC(C)=O)C(C1=CC=NC=C1)=O","active","","",,"","mouse","",20013.0,
+"O=C1C(C(=O)OC(=C1)C)C(=O)C","InChI=1/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3","inactive","tested chemical","3-Acetyl-6-methyl-2,4-pyrandione",,,,"inactive","",168.1488037109375,,"",14.0,"3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione","",,"","",0.0,"PGRHXDWITVMQBC-UHFFFAOYAH","tautomers","multisex inactive","520-45-6",20014.0,"no positive results","","C8H8O4",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","15_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/3-ACETYL-6-METHYL-2,4-PYRANDIONE.html","no positive results","",,"defined organic","","","","no positive results","","O=C1C(C(=O)OC(=C1)C)C(=O)C","inactive","","",,"","mouse","",20014.0,
+"C1(NNC(C)=O)=CC=CC=C1","InChI=1/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)/f/h9H","active","tested chemical","1-Acetyl-2-phenylhydrazine",,,,"active","",150.17779541015625,,"",15.0,"N'-phenylacetohydrazide","",,"","active",34.0,"UICBCXONCUFSOI-BGGKNDAXCP","","multisex active","114-83-0",20015.0,"vascular system","","C8H10N2O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","16_CPDBAS_v5d",0.3409999907016754,"","http://potency.berkeley.edu/chempages/1-ACETYL-2-PHENYLHYDRAZINE.html","TD50 is harmonic mean of more than one positive test","",51.20000076293945,"defined organic","","","","vascular system","","C1(NNC(C)=O)=CC=CC=C1","active","","",,"","mouse","",20015.0,
+"CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2","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","","tested chemical","4-Acetylaminobiphenyl",49.0,,0.00559999980032444,"active","",211.26280212402344,,"",16.0,"N-biphenyl-4-ylacetamide","",,"active","",,"SVLDILRDQOVJED-YAQRNVERCM","","","4075-79-0",20016.0,"","","C14H13NO",1.1799999475479126,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","17_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-ACETYLAMINOBIPHENYL.html","","",,"defined organic","","","","","","CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2","","","",,"","rat","mammary gland",39243.0,
+"CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1","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","","tested chemical","1-Acetylaminofluorene",0.0,,,"inactive","no positive results",223.2738037109375,,"",17.0,"N-9H-fluoren-1-ylacetamide","",,"inactive","",,"POECHIXSIXBYKI-WYUMXYHSCQ","","","28314-03-6",20017.0,"","","C15H13NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","18_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-ACETYLAMINOFLUORENE.html","","",,"defined organic","","","","","","CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1","","","",,"","rat","no positive results",20017.0,
+"C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O","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","active","tested chemical","2-Acetylaminofluorene",49.0,17.399999618530273,0.005499999970197678,"active","TD50 is harmonic mean of more than one positive test",223.26980590820312,,"",18.0,"N-9H-fluoren-2-ylacetamide","",,"active","active",45.0,"CZIHNRWJTSTCEX-WYUMXYHSCF","","multisite active; multisex active; multispecies active","53-96-3",20018.0,"liver; urinary bladder","no positive results for Rhesus","C15H13NO",1.2200000286102295,"single chemical compound",53.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","no positive results","19_CPDBAS_v5d",0.03400000184774399,"inactive","http://potency.berkeley.edu/chempages/2-ACETYLAMINOFLUORENE.html","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results","active",7.590000152587891,"defined organic","liver; mammary gland; skin","no positive results","","liver; urinary bladder","","C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O","active","","liver",0.0778999999165535,"","rat; mouse; hamster; rhesus","liver; mammary gland; skin",39227.0,
+"C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O","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","","tested chemical","4-Acetylaminofluorene",0.0,,,"inactive","no positive results",223.26980590820312,,"",19.0,"N-9H-fluoren-4-ylacetamide","",,"inactive","active",,"PHPWISAFHNEMSR-WYUMXYHSCU","","","28322-02-3",20019.0,"","","C15H13NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","20_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-ACETYLAMINOFLUORENE.html","","",,"defined organic","","","","","","C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O","","","",,"","rat","no positive results",20019.0,
+"O=C(O)Cc1ccc(cc1)NC(C)=O","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","inactive","tested chemical","4-Acetylaminophenylacetic acid",0.0,,,"inactive","no positive results",193.19920349121094,,"",20.0,"[4-(acetylamino)phenyl]acetic acid","",,"inactive","",0.0,"MROJXXOCABQVEF-KZZMUEETCP","","multisex inactive; multispecies inactive","18699-02-0",20020.0,"no positive results","","C10H11NO3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a; Mouse added v2a","","21_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-ACETYLAMINOPHENYLACETIC%20ACID.html","no positive results","",,"defined organic","no positive results","","","no positive results","","O=C(O)Cc1ccc(cc1)NC(C)=O","inactive","","",,"","rat; mouse","no positive results",20020.0,
+"CC(=O)N[C@@H](CS)C(=O)O","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","","tested chemical","N-acetylcysteine",0.0,,,"inactive","no positive results",163.1949005126953,,"",21.0,"N-acetyl-L-cysteine","",,"inactive","",,"PWKSKIMOESPYIA-JVBVHTJODB","stereochem","","616-91-1",20021.0,"","","C5H9NO3S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a","","22_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/N-ACETYLCYSTEINE.html","","",,"defined organic","no positive results","","","","","CC(=O)N[C@@H](CS)C(=O)O","","","",,"","rat","",20021.0,
+"OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]","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","active","tested chemical","Acifluorfen",,,,"active","",361.65728759765625,,"",22.0,"5-{[2-chloro-4-(trifluoromethyl)phenyl]oxy}-2-nitrobenzoic acid","",,"","",33.0,"NUFNQYOELLVIPL-UYBDAZJACV","","multisite active; multisex active","50594-66-6",20022.0,"liver; stomach","","C14H7ClF3NO5",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","23_CPDBAS_v5d",0.38999998569488525,"","http://potency.berkeley.edu/chempages/ACIFLUORFEN.html","TD50 is harmonic mean of more than one positive test","",141.0,"defined organic","","","","liver; stomach","","OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]","active","","",,"","mouse","",20022.0,
+"C=CC=O","InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2","inactive","tested chemical","Acrolein ",0.0,,,"inactive","no positive results",56.06330108642578,,"",23.0,"acrylaldehyde","",,"inactive","active",0.0,"HGINCPLSRVDWNT-UHFFFAOYAQ","","multisex inactive; multispecies inactive","107-02-8",20023.0,"no positive results","","C3H4O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","24_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACROLEIN.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C=CC=O","inactive","","",,"","rat; mouse","no positive results",20023.0,
+"C=CC(OCC)OCC","InChI=1/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3","inactive","tested chemical","Acrolein diethylacetal",0.0,,,"inactive","no positive results",130.1864013671875,,"",24.0,"3,3-bis(ethyloxy)prop-1-ene","",,"inactive","",,"MCIPQLOKVXSHTD-UHFFFAOYAI","","multisex inactive","3054-95-3",20024.0,"","","C7H14O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","25_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACROLEIN%20DIETHYLACETAL.html","","",,"defined organic","no positive results","","","","","C=CC(OCC)OCC","","","",,"","rat","no positive results",20024.0,
+"C=C/C=N/O","InChI=1/C3H5NO/c1-2-3-4-5/h2-3,5H,1H2/b4-3+","inactive","tested chemical","Acrolein oxime",0.0,,,"inactive","no positive results",71.07859802246094,,"",25.0,"(1E)-prop-2-enal oxime","",,"inactive","",,"KMNIXISXZFPRDC-ONEGZZNKBI","","multisex inactive","5314-33-0",20025.0,"","","C3H5NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","26_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACROLEIN%20OXIME.html","","",,"defined organic","no positive results","","","","","C=C/C=N/O","","","",,"","rat","no positive results",20025.0,
+"CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O","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","active","tested chemical","Acronycine",55.0,,0.0015999999595806003,"active","positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test",321.36981201171875,,"",26.0,"3,3,12-trimethyl-6-(methyloxy)-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one","TR 49",,"active","",0.0,"SMPZPKRDRQOOHT-UHFFFAOYAD","","multisite active; multisex active","7008-42-6",20026.0,"NTP bioassay inadequate","","C20H19NO3",0.5049999952316284,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","ActivityOutcome_CPDBAS_Mouse modified v5d","","27_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACRONYCINE.html","only experiment is NCI NTP bioassay inadequate","",,"defined organic","bone; peritoneal cavity","","","NTP bioassay inadequate","","CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O","unspecified","","",,"","rat; mouse","mammary gland; peritoneal cavity",20026.0,
+"NC(=O)C=C","InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2","active","tested chemical","Acrylamide ",39.0,,0.052799999713897705,"active","TD50 is harmonic mean of more than one positive test",71.0779037475586,,"",27.0,"acrylamide","",,"active","inactive",,"HRPVXLWXLXDGHG-LGEMBHMGCJ","","multisite active; multisex active","79-06-1",20027.0,"","","C3H5NO",3.75,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat modified v3a","","28_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACRYLAMIDE.html","","",,"defined organic","nervous system; peritoneal cavity; thyroid gland","","","","","NC(=O)C=C","","","",,"","rat","clitoral gland; mammary gland; nervous system; oral cavity; thyroid gland; uterus",20027.0,
+"OC(=O)C=C","InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H","inactive","tested chemical","Acrylic acid",0.0,,,"inactive","no positive results",72.06269836425781,,"",28.0,"acrylic acid","",,"inactive","inactive",,"NIXOWILDQLNWCW-JLSKMEETCA","","multisex inactive","79-10-7",20028.0,"","","C3H4O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","29_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACRYLIC%20ACID.html","","",,"defined organic","no positive results","","","","","OC(=O)C=C","","","",,"","rat","no positive results",39229.0,
+"C=CC#N","InChI=1/C3H3N/c1-2-3-4/h2H,1H2","active","tested chemical","Acrylonitrile ",31.0,,0.3179999887943268,"active","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results",53.062599182128906,,"",29.0,"acrylonitrile","",,"active","active",39.0,"NLHHRLWOUZZQLW-UHFFFAOYAG","","multisite active; multisex active","107-13-1",20029.0,"harderian gland; stomach","","C3H3N",16.899999618530273,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Mouse added v5a","","30_CPDBAS_v5d",0.11900000274181366,"","http://potency.berkeley.edu/chempages/ACRYLONITRILE.html","TD50 is harmonic mean of more than one positive test","",6.320000171661377,"defined organic","ear Zymbals gland; nervous system; oral cavity; small intestine; stomach","","","harderian gland; stomach","","C=CC#N","active","","",,"","rat; mouse","ear Zymbals gland; mammary gland; nasal cavity; nervous system; oral cavity; small intestine; stomach",20029.0,
+"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","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","","representative component in mixture","Actinomycin C",0.0,,,"inactive","no positive results",1269.443603515625,,"",30.0,"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)","",,"inactive","",,"QCXJFISCRQIYID-IFORFJDKDU","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","","8052-16-2",20030.0,"","","C63H88N12O16",,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","31_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACTINOMYCIN%20C.html","","",,"defined organic","no positive results","","","","","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","","","",,"","rat","",20030.0,
+"C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C","InChI=1/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1/f/h65-68H","active","tested chemical","Actinomycin D",88.0,,0.0,"active","positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test",1255.4169921875,,"",31.0,"2-amino-4,6-dimethyl-3-oxo-N,N'-bis[(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]-3H-phenoxazine-1,9-dicarboxamide","",,"active","inactive",,"RJURFGZVJUQBHK-HQANWYOLDQ","stereochem","multisex active","50-76-0",20031.0,"","","C62H86N12O16",0.0010999999940395355,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat_Note modified v5a","","32_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACTINOMYCIN%20D.html","","",,"defined organic","peritoneal cavity","","","","","C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C","","","",,"","rat","peritoneal cavity",20031.0,
+"NC(=O)CCCCC(=O)N","InChI=1/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)/f/h7-8H2","inactive","tested chemical","Adipamide",0.0,,,"inactive","no positive results",144.1717071533203,,"",32.0,"hexanediamide","",,"inactive","inactive",0.0,"GVNWZKBFMFUVNX-UNXFWZPKCL","","multisex inactive; multispecies inactive","628-94-4",20032.0,"no positive results","","C6H12N2O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","33_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ADIPAMIDE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","NC(=O)CCCCC(=O)N","inactive","","",,"","rat; mouse","no positive results",20032.0,
+"O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1","InChI=1/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-/f/h12H2","active","tested chemical","AF-2",35.0,164.0,0.11800000071525574,"active","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results",248.1916046142578,,"",33.0,"(2Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide","",,"active","active",31.0,"LYAHJFZLDZDIOH-SDXKRDFODJ","stereochem","multisite active; multisex active; multispecies active","3688-53-7",20033.0,"stomach","","C11H8N2O5",29.399999618530273,"single chemical compound",30.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","structure modified v5b","","34_CPDBAS_v5d",0.527999997138977,"","http://potency.berkeley.edu/chempages/AF-2.html","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results","active",131.0,"defined organic","mammary gland","stomach","","stomach","","O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1","active","","esophagus; stomach",0.6610000133514404,"TD50 is harmonic mean of more than one positive test","rat; mouse; hamster","mammary gland",20033.0,
+"O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC","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","","tested chemical","Aflatoxicol",78.0,,0.0,"active","",314.29400634765625,,"",34.0,"(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","",,"active","active",,"WYIWLDSPNDMZIT-BTKFHORUBM","stereochem","","29611-03-8",20034.0,"","","C17H14O6",0.0024999999441206455,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","35_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AFLATOXICOL.html","","",,"defined organic","liver","","","","","O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC","","","",,"","rat","",20034.0,
+"C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC","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","active","tested chemical","Aflatoxin B1",77.0,,0.0,"active","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",312.2735900878906,,"",35.0,"4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione","",0.020099999383091927,"active","active",0.0,"OQIQSTLJSLGHID-UHFFFAOYAB","","multisite active; multisex active; multispecies active","1162-65-8",20035.0,"no positive results","Tree Shrew (TD50=0.0269; Target Sites=liver)","C17H12O6",0.0031999999191612005,"single chemical compound",,"TD50; Tumor Target Sites","gall bladder; liver; vascular system","parent","Carcinogenicity","TD50_Rat_Note modified v5a","gall bladder; liver; vascular system","36_CPDBAS_v5d",,"active","http://potency.berkeley.edu/chempages/AFLATOXIN%20B1.html","no positive results","",,"defined organic","kidney; large intestine; liver","","","no positive results","","C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC","inactive","","",,"","rat; mouse; rhesus; cynomolgus; tree shrew","large intestine; liver",20035.0,0.008200000040233135
+"O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1","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","active","representative component in mixture","Aflatoxin, crude",50.0,,,"active","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",328.27301025390625,,"",36.0,"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","",,"active","",50.0,"XWIYFDMXXLINPU-UHFFFAOYAD","mixture of aflatoxins, structure shown G1 [1165-39-5]","multisite active; multispecies active","1402-68-2",20036.0,"hematopoietic system","","C17H12O7",0.003000000026077032,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture","","37_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AFLATOXIN,%20CRUDE.html","","",0.34299999475479126,"defined organic","liver","","","","","O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1","active","","",,"","rat; mouse","",20036.0,
+"","InChI=1//","inactive","no structure","Agar",0.0,,,"inactive","no positive results",,,"",,"","TR 230",,"inactive","",0.0,"MOSFIJXAXDLOML-UHFFFAOYAM","","multisex inactive; multispecies inactive","9002-18-0",20037.0,"no positive results","","",,"mixture or formulation",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","38_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AGAR.html","no positive results","",,"no structure","no positive results","","","no positive results","","","inactive","","",,"","rat; mouse","no positive results",20037.0,
+"C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl","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","inactive","tested chemical","Alclofenac",0.0,,,"inactive","no positive results",226.6562042236328,,"",38.0,"[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid","",,"inactive","",,"ARHWPKZXBHOEEE-NDKGDYFDCL","","multisex inactive","22131-79-9",20038.0,"","","C11H11ClO3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a","","39_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALCLOFENAC.html","","",,"defined organic","no positive results","","","","","C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl","","","",,"","rat","no positive results",20038.0,
+"CC(C=NOC(=O)NC)(SC)C","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","inactive","tested chemical","Aldicarb",0.0,,,"inactive","no positive results",190.2633056640625,,"",39.0,"(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime","TR 136",,"inactive","inactive",0.0,"QGLZXHRNAYXIBU-RVKZGWQMDN","","multisex inactive; multispecies inactive","116-06-3",20039.0,"no positive results","","C7H14N2O2S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","40_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALDICARB.html","no positive results","",,"defined organic","no positive results","","","no positive results","","CC(C=NOC(=O)NC)(SC)C","inactive","","",,"","rat; mouse","no positive results",39223.0,
+"ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2","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","","tested chemical","Aldrin",0.0,,,"active","no positive results",364.909912109375,,"liver",40.0,"1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene","TR 21; final call in CPDB differs due to additional data",,"inactive","inactive",56.0,"QBYJBZPUGVGKQQ-UHFFFAOYAT","stereochem","","309-00-2",20040.0,"liver","","C12H8Cl6",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","41_CPDBAS_v5d",0.0035000001080334187,"","http://potency.berkeley.edu/chempages/ALDRIN.html","TD50 is harmonic mean of more than one positive test","",1.2699999809265137,"defined organic","no positive results","","","","","ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2","active","","",,"","rat; mouse","no positive results",20040.0,
+"O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)(O)=O","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","inactive","representative isomer in mixture","Alkylbenzenesulfonate, linear",0.0,,,"inactive","no positive results",348.4757995605469,,"",41.0,"sodium 4-(dodecan-2-yl)benzenesulfonate","",,"inactive","",,"GHRHULTYHYEOQB-MFZBKVKLCJ","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","multisex inactive","42615-29-2",20041.0,"","","C18H29NaO3S",,"mixture or formulation",,"TD50; Tumor Target Sites","","salt Na","Carcinogenicity","structure modified v5b","","42_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALKYLBENZENESULFONATE,%20LINEAR.html","","",,"defined organic","no positive results","","","","","O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)([O-])=O.[Na+]","","","",,"","rat","no positive results",20041.0,
+"[O-][N+](C)(C)CCCCCCCCCC","InChI=1/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3","inactive","representative isomer in mixture","Alkyldimethylamine oxides, commercial grade",0.0,,,"inactive","no positive results",201.34890747070312,,"",42.0,"decyl(dimethyl)amine oxide","",,"inactive","",,"ZRKZFNZPJKEWPC-UHFFFAOYAU","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","multisex inactive","NOCAS",20042.0,"","","C12H27NO",,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","43_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALKYLDIMETHYLAMINE%20OXIDES,%20COMMERCIAL%20GRADE.html","","",,"defined organic","no positive results","","","","","[O-][N+](C)(C)CCCCCCCCCC","","","",,"","rat","no positive results",20042.0,
+"O=C1C(NC(=O)N1)NC(=O)N","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","inactive","tested chemical","Allantoin",0.0,,,"inactive","no positive results",158.11639404296875,,"",43.0,"1-(2,5-dioxoimidazolidin-4-yl)urea","",,"inactive","",,"POJWUDADGALRAB-BANUENCFCI","","multisex inactive","97-59-6",20043.0,"","","C4H6N4O3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","44_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLANTOIN.html","","",,"defined organic","no positive results","","","","","O=C1C(NC(=O)N1)NC(=O)N","","","",,"","rat","no positive results",20043.0,
+"C=CCO","InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2","inactive","tested chemical","Allyl alcohol",0.0,,,"inactive","no positive results",58.0791015625,,"",44.0,"prop-2-en-1-ol","",,"inactive","inactive",,"XXROGKLTLUQVRX-UHFFFAOYAC","","multisex inactive","107-18-6",20044.0,"","","C3H6O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Mutagenicity_SAL_CPDB added v3a","","45_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLYL%20ALCOHOL.html","","",,"defined organic","no positive results","","","","","C=CCO","","","",,"","rat","no positive results",20044.0,
+"C=CCCl","InChI=1/C3H5Cl/c1-2-3-4/h2H,1,3H2","inactive","tested chemical","Allyl chloride",0.0,,,"inactive","only experiment is NCI NTP bioassay inadequate",76.5248031616211,,"",45.0,"3-chloroprop-1-ene","TR 73",,"unspecified","active",0.0,"OSDWBNJEKMUWAV-UHFFFAOYAQ","","multisex inactive","107-05-1",20045.0,"no positive results","","C3H5Cl",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","ActivityOutcome_CPDBAS_Mouse modified v5d","","46_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLYL%20CHLORIDE.html","no positive results","",,"defined organic","NTP bioassay inadequate","","","no positive results","","C=CCCl","inactive","","",,"","rat; mouse","NTP bioassay inadequate",39231.0,
+"C=CCOCC1CO1","InChI=1/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2","","tested chemical","Allyl glycidyl ether",0.0,,,"active","no positive results",114.14240264892578,,"",46.0,"2-[(allyloxy)methyl]oxirane","TR 376",,"inactive","active",26.0,"LSWYGACWGAICNM-UHFFFAOYAR","","","106-92-3",20046.0,"nasal cavity","","C6H10O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","47_CPDBAS_v5d",1.590000033378601,"","http://potency.berkeley.edu/chempages/ALLYL%20GLYCIDYL%20ETHER.html","","",182.0,"defined organic","no positive results","","","no positive results","","C=CCOCC1CO1","active","","",,"","rat; mouse","no positive results",39232.0,
+"C=CCN=C=S","InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2","","tested chemical","Allyl isothiocyanate",26.0,,0.9679999947547913,"active","",99.1541976928711,,"",47.0,"3-isothiocyanatoprop-1-ene","TR 234",,"active","active",0.0,"ZOJBYZNEUISWFT-UHFFFAOYAS","","","57-06-7",20047.0,"no positive results","","C4H5NS",96.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","48_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLYL%20ISOTHIOCYANATE.html","no positive results","",,"defined organic","urinary bladder","","","no positive results","","C=CCN=C=S","inactive","","",,"","rat; mouse","no positive results",20047.0,
+"O=C(CC(C)C)OCC=C","InChI=1/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3","active","tested chemical","Allyl isovalerate",26.0,,0.8650000095367432,"active","",142.1956024169922,,"",48.0,"allyl 3-methylbutanoate","TR 253",,"active","inactive",32.0,"HOMAGVUCNZNWBC-UHFFFAOYAF","","multisex active; multispecies active","2835-39-4",20048.0,"no positive results","","C8H14O2",123.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","49_CPDBAS_v5d",0.44200000166893005,"","http://potency.berkeley.edu/chempages/ALLYL%20ISOVALERATE.html","","",62.79999923706055,"defined organic","hematopoietic system","","","hematopoietic system","","O=C(CC(C)C)OCC=C","active","","",,"","rat; mouse","no positive results",39233.0,
+"NC(=O)N(CC=C)N=O","InChI=1/C4H7N3O2/c1-2-3-7(6-9)4(5)8/h2H,1,3H2,(H2,5,8)/f/h5H2","active","tested chemical","1-Allyl-1-nitrosourea",52.0,,0.0026000000070780516,"active","TD50 is harmonic mean of more than one positive test",129.11819458007812,,"",49.0,"1-nitroso-1-prop-2-en-1-ylurea","",,"active","",,"WBBDVRPSJSJSPC-GLFQYTTQCA","","multisite active; multisex active","760-56-5",20049.0,"","","C4H7N3O2",0.3409999907016754,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","50_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-ALLYL-1-NITROSOUREA.html","","",,"defined organic","large intestine; lung; stomach","","","","","NC(=O)N(CC=C)N=O","","","",,"","rat","mammary gland; stomach; uterus",20049.0,
+"C=CCNN","InChI=1/C3H8N2.ClH/c1-2-3-5-4;/h2,5H,1,3-4H2;1H","active","tested chemical","Allylhydrazine.HCl",,,,"active","",108.57050323486328,,"",50.0,"prop-2-en-1-ylhydrazine hydrochloride","",,"","",34.0,"PWGPATVPEGLIAN-UHFFFAOYAO","parent [7422-78-8]","multisite active; multisex active","52207-83-7",20050.0,"lung","","C3H9ClN2",,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","51_CPDBAS_v5d",0.3149999976158142,"","http://potency.berkeley.edu/chempages/ALLYLHYDRAZINE.HCl.html","TD50 is harmonic mean of more than one positive test","",34.20000076293945,"defined organic","","","","lung; vascular system","","C=CCNN.HCl","active","","",,"","mouse","",20050.0,
+"","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","inactive","tested chemical","Aluminum potassium sulfate",0.0,,,"inactive","no positive results",258.18670654296875,,"",51.0,"aluminum potassium sulfate","",,"inactive","",0.0,"GRLPQNLYRHEGIJ-MHPHYJPNCZ","","multisex inactive; multispecies inactive","10043-67-1",20051.0,"no positive results","","AlKO8S2",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","52_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALUMINUM%20POTASSIUM%20SULFATE.html","no positive results","",,"inorganic","no positive results","","","no positive results","","O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+]","inactive","","",,"","rat; mouse","no positive results",39234.0,
+"O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N","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","active","tested chemical","1-Amino-2,4-dibromoanthraquinone",35.0,,0.12099999934434891,"active","TD50 is harmonic mean of more than one positive test",381.0188903808594,,"",52.0,"1-amino-2,4-dibromo-9,10-anthraquinone","TR 383",,"active","active",27.0,"ZINRVIQBCHAZMM-UHFFFAOYAC","","multisite active; multisex active; multispecies active","81-49-2",20052.0,"liver; lung; stomach","","C14H7Br2NO2",46.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","53_CPDBAS_v5d",1.25,"","http://potency.berkeley.edu/chempages/1-AMINO-2,4-DIBROMOANTHRAQUINONE.html","TD50 is harmonic mean of more than one positive test","",477.0,"defined organic","kidney; large intestine; liver; urinary bladder","","","liver; lung; stomach","","O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N","active","","",,"","rat; mouse","kidney; large intestine; liver; urinary bladder",39235.0,
+"NC1=C(C=CC(=C1)NC(=O)C)OCC","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","","tested chemical","3-Amino-4-ethoxyacetanilide",0.0,,,"active","no positive results",194.2303924560547,,"",53.0,"N-[3-amino-4-(ethyloxy)phenyl]acetamide","TR 112",,"inactive","active",17.0,"XTXFAVHDQCHWCS-XWKXFZRBCV","","","17026-81-2",20053.0,"thyroid gland","","C10H14N2O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","54_CPDBAS_v5d",10.699999809265137,"","http://potency.berkeley.edu/chempages/3-AMINO-4-ETHOXYACETANILIDE.html","","",2070.0,"defined organic","no positive results","","","no positive results","","NC1=C(C=CC(=C1)NC(=O)C)OCC","active","","",,"","rat; mouse","no positive results",20053.0,
+"CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)","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","active","tested chemical","3-Amino-9-ethylcarbazole.HCl",32.0,,0.23199999332427979,"active","TD50 is harmonic mean of more than one positive test",246.7353057861328,,"",54.0,"9-ethyl-9H-carbazol-3-amine hydrochloride","TR 93",,"active","active",37.0,"UUYSTZWIFZYHRM-UHFFFAOYAB","parent [132-32-1]","multisite active; multisex active; multispecies active","6109-97-3",20054.0,"liver","","C14H15ClN2",57.20000076293945,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","55_CPDBAS_v5d",0.15600000321865082,"","http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE.HCl.html","TD50 is harmonic mean of more than one positive test","",38.599998474121094,"defined organic","ear Zymbals gland; liver; skin","","","liver","","CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl","active","","",,"","rat; mouse","ear Zymbals gland; liver; uterus",20054.0,
+"CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)","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","active","representative component in mixture","3-Amino-9-ethylcarbazole mixture",50.0,,,"active","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",210.27439880371094,,"",55.0,"9-ethyl-9H-carbazol-3-amine","TR 93",,"active","active",50.0,"OXEUETBFKVCRNP-UHFFFAOYAV","mixture, structure shown 3-Amino-9-ethylcarbazole [132-32-1]","multisite active; multisex active; multispecies active","NOCAS",20055.0,"liver","","C14H15N2",26.399999618530273,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture","","56_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE%20MIXTURE.html","TD50 is harmonic mean of more than one positive test","",38.0,"defined organic","ear Zymbals gland; liver; skin","","","liver","","CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)","active","","",,"","rat; mouse","ear Zymbals gland",20055.0,
+"N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1","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","active","tested chemical","3-Amino-4-[2-[(2-guanidinothiazol-4-yl)methylthio], ethylamino]-1,2,5-thiadiazole",14.0,,15.100000381469727,"active","TD50 is harmonic mean of more than one positive test",330.4560852050781,,"",56.0,"1-{4-[({2-[(4-amino-1,2,5-thiadiazol-3-yl)amino]ethyl}sulfanyl)methyl]-1,3-thiazol-2-yl}guanidine","",,"active","",,"MOMKQYRYLQUFMV-GVMYFUFNCD","BL-6341","multisex active","78441-84-6",20056.0,"","","C9H14N8S3",4990.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","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","","57_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/3-AMINO-4-[2-[(2-GUANIDINOTHIAZOL-4-YL)METHYLTHIO].html","","",,"defined organic","stomach","","","","","N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1","","","",,"","rat","stomach",39236.0,
+"O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N","InChI=1/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3","active","tested chemical","1-Amino-2-methylanthraquinone",32.0,,0.25,"active","TD50 is harmonic mean of more than one positive test",237.2532958984375,,"",57.0,"1-amino-2-methylanthracene-9,10-dione","TR 111",,"active","active",30.0,"ZLCUIOWQYBYEBG-UHFFFAOYAP","C.I. 60700","multisite active; multisex active; multispecies active","82-28-0",20057.0,"no positive results","","C15H11NO2",59.20000076293945,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","58_CPDBAS_v5d",0.7329999804496765,"","http://potency.berkeley.edu/chempages/1-AMINO-2-METHYLANTHRAQUINONE.html","","",174.0,"defined organic","kidney; liver","","","liver","","O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N","active","","",,"","rat; mouse","liver",20057.0,
+"O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N","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","active","tested chemical","2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole",44.0,,0.018699999898672104,"active","",196.1219940185547,,"",58.0,"5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine","",,"active","",,"VTWQUFUBSCXPOW-IAUQMDSZCD","","multisite active","3775-55-1",20058.0,"","","C6H4N4O4",3.6700000762939453,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","59_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOLE.html","","",,"defined organic","","","","","","O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N","","","",,"","rat","kidney; lung; mammary gland; stomach",20058.0,
+"NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1","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","active","tested chemical","2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole",52.0,,0.003100000089034438,"active","",212.18260192871094,,"",59.0,"5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine","",,"active","",,"SXZZHGJWUBJKHH-IAUQMDSZCG","","multisite active","712-68-5",20059.0,"","","C6H4N4O3S",0.6620000004768372,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","60_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE.html","","",,"defined organic","","","","","","NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1","","","",,"","rat","kidney; lung; mammary gland; stomach",20059.0,
+"NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1","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","active","tested chemical","2-Amino-4-(5-nitro-2-furyl)thiazole",42.0,,0.027699999511241913,"active","",211.19479370117188,,"",60.0,"4-(5-nitrofuran-2-yl)-1,3-thiazol-2-amine","",,"active","active",44.0,"ZAVLMIGIVYJYMU-FSHFIPFOCT","","multisite active; multispecies active","38514-71-5",20060.0,"","","C7H5N3O3S",5.849999904632568,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","61_CPDBAS_v5d",0.037300001829862595,"","http://potency.berkeley.edu/chempages/2-AMINO-4-(5-NITRO-2-FURYL)THIAZOLE.html","","",7.869999885559082,"defined organic","","","","stomach","","NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1","active","","",,"","rat; mouse","stomach; urinary bladder",39237.0,
+"NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1","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","active","tested chemical","trans-5-Amino-3[2-(5-nitro-2-furyl)vinyl]-1,2,4-oxadiazole",,,,"active","",222.15980529785156,,"",61.0,"3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine","",,"","",32.0,"RMZNNIOKNRDECR-OYGOROAMDP","stereochem","multisite active; multisex active","28754-68-9",20061.0,"hematopoietic system; stomach","","C8H6N4O4",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","62_CPDBAS_v5d",0.5040000081062317,"","http://potency.berkeley.edu/chempages/trans-5-AMINO-3[2-(5-NITRO-2-FURYL)VINYL]-1,2,4-OX.html","TD50 is harmonic mean of more than one positive test","",112.0,"defined organic","","","","hematopoietic system; stomach","","NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1","active","","",,"","mouse","",20061.0,
+"O=[N+](C1=CC(=C(C=C1)O)N)[O-]","InChI=1/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2","","tested chemical","2-Amino-4-nitrophenol",18.0,,5.440000057220459,"active","",154.12339782714844,,"",62.0,"2-amino-4-nitrophenol","TR 339",,"active","active",0.0,"VLZVIIYRNMWPSN-UHFFFAOYAN","","","99-57-0",20062.0,"no positive results","","C6H6N2O3",839.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","63_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-4-NITROPHENOL.html","no positive results","",,"defined organic","kidney","","","no positive results","","O=[N+](C1=CC(=C(C=C1)O)N)[O-]","inactive","","",,"","rat; mouse","no positive results",20062.0,
+"O=[N+](C1=CC(=C(C=C1)N)O)[O-]","InChI=1/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2","","tested chemical","2-Amino-5-nitrophenol",27.0,,0.7200000286102295,"active","",154.12339782714844,,"",63.0,"2-amino-5-nitrophenol","TR 334",,"active","active",0.0,"DOPJTDJKZNWLRB-UHFFFAOYAU","","","121-88-0",20063.0,"no positive results","","C6H6N2O3",111.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","64_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-NITROPHENOL.html","no positive results","",,"defined organic","pancreas","","","no positive results","","O=[N+](C1=CC(=C(C=C1)N)O)[O-]","inactive","","",,"","rat; mouse","no positive results",20063.0,
+"OC1=C(C=C(C=C1)N)[N+](=O)[O-]","InChI=1/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2","","tested chemical","4-Amino-2-nitrophenol",23.0,,2.0,"active","",154.12339782714844,,"",64.0,"4-amino-2-nitrophenol","TR 94",,"active","active",0.0,"WHODQVWERNSQEO-UHFFFAOYAM","","","119-34-6",20064.0,"no positive results","","C6H6N2O3",309.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","65_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-AMINO-2-NITROPHENOL.html","no positive results","",,"defined organic","urinary bladder","","","no positive results","","OC1=C(C=C(C=C1)N)[N+](=O)[O-]","inactive","","",,"","rat; mouse","no positive results",20064.0,
+"NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1","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","","tested chemical","2-Amino-4-(p-nitrophenyl)thiazole",,,,"active","",221.2332000732422,,"",65.0,"4-(4-nitrophenyl)-1,3-thiazol-2-amine","",,"","",43.0,"RIKJWJIWXCUKQV-GIMVELNWCN","","","2104-09-8",20065.0,"","","C9H7N3O2S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","66_CPDBAS_v5d",0.04500000178813934,"","http://potency.berkeley.edu/chempages/2-AMINO-4-(p-NITROPHENYL)THIAZOLE.html","","",9.949999809265137,"defined organic","","","","hematopoietic system","","NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1","active","","",,"","mouse","",39238.0,
+"O=[N+](C1=CN=C(S1)N)[O-]","InChI=1/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)/f/h4H2","active","tested chemical","2-Amino-5-nitrothiazole",31.0,,0.3070000112056732,"active","",145.13980102539062,,"",66.0,"5-nitro-1,3-thiazol-2-amine","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".",,"active","active",0.0,"MIHADVKEHAFNPG-LGEMBHMGCP","","multisite active","121-66-4",20066.0,"no positive results","","C3H3N3O2S",44.599998474121094,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TargetSites_Rat_Male modified v5d","","67_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-NITROTHIAZOLE.html","no positive results","",,"defined organic","no positive results - CPDB evaluation based on NCI Technical Report","","","no positive results","","O=[N+](C1=CN=C(S1)N)[O-]","inactive","","",,"","rat; mouse","kidney; lung; mammary gland",20066.0,
+"NC1=NC(C(C2=CC=CC=C2)O1)=O","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;","","tested chemical","2-Amino-5-phenyl-2-oxazolin-4-one + Mg(OH)2",0.0,,,"inactive","no positive results",234.49400329589844,,"",67.0,"2-amino-5-phenyl-1,3-oxazol-4(5H)-one - dihydroxymagnesium (1:1)","",,"inactive","",,"JOPOQPCBCUIPFX-VWMXNRJTCY","parent [2152-34-3]","","18968-99-5",20067.0,"","","C9H10MgN2O4",,"single chemical compound",,"TD50; Tumor Target Sites","","complex Mg(OH)2","Carcinogenicity","","","68_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-PHENYL-2-OXAZOLIN-4-ONE%20+%20Mg(OH)2.html","","",,"defined organic","","","","","","NC1=NC(C(C2=CC=CC=C2)O1)=O.O[Mg]O","","","",,"","rat","no positive results",20067.0,
+"O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N","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","active","tested chemical","2-Aminoanthraquinone ",29.0,,0.4519999921321869,"active","",223.226806640625,,"",68.0,"2-amino-9,10-anthraquinone","TR 144",,"active","active",20.0,"XOGPDSATLSAZEK-UHFFFAOYAH","","multisite active; multisex active; multispecies active","117-79-3",20068.0,"liver","","C14H9NO2",101.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","69_CPDBAS_v5d",5.329999923706055,"","http://potency.berkeley.edu/chempages/2-AMINOANTHRAQUINONE.html","TD50 is harmonic mean of more than one positive test","",1190.0,"defined organic","liver","","","hematopoietic system; liver","","O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N","active","","",,"","rat; mouse","no positive results",20068.0,
+"CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C","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+","active","tested chemical","o-Aminoazotoluene",44.0,,0.017899999395012856,"active","TD50 is harmonic mean of more than one positive test",225.28900146484375,,"",69.0,"2-methyl-4-[(E)-(2-methylphenyl)diazenyl]aniline","",,"active","active",0.0,"PFRYFZZSECNQOL-WUKNDPDIBU","","multisex active","97-56-3",20069.0,"no positive results","","C14H15N3",4.039999961853027,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","70_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/o-AMINOAZOTOLUENE.html","no positive results","",,"defined organic","liver","","","","","CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C","inactive","","",,"","rat; mouse","liver",20069.0,
+"OC(=O)CCCCCN","InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H","","tested chemical","6-Aminocaproic acid",0.0,,,"inactive","no positive results",131.1741943359375,,"",70.0,"6-aminohexanoic acid","",,"inactive","",,"SLXKOJJOQWFEFD-FZOZFQFYCD","","","60-32-2",20070.0,"","","C6H13NO2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","71_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/6-AMINOCAPROIC%20ACID.html","","",,"defined organic","no positive results","","","","","OC(=O)CCCCCN","","","",,"","rat","",20070.0,
+"NC1=CC=C(C=C1)C2=CC=CC=C2","InChI=1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2","active","tested chemical","4-Aminodiphenyl",,,,"active","",169.22239685058594,,"",71.0,"biphenyl-4-amine","",,"","active",50.0,"DMVOXQPQNTYEKQ-UHFFFAOYAX","","multisite active; multisex active","92-67-1",20071.0,"liver; urinary bladder","","C12H11N",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","72_CPDBAS_v5d",0.012400000356137753,"","http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.html","TD50 is harmonic mean of more than one positive test","",2.0999999046325684,"defined organic","","","","liver; urinary bladder","","NC1=CC=C(C=C1)C2=CC=CC=C2","active","","",,"","mouse","",20071.0,
+"NC1(=CC=C(C=C1)C2=CC=CC=C2)","InChI=1/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1H","","tested chemical","4-Aminodiphenyl.HCl",50.0,,0.004800000227987766,"active","",205.68649291992188,,"",72.0,"biphenyl-4-amine hydrochloride","",,"active","active",,"GUHXYHYUBFCYGJ-UHFFFAOYAT","parent [92-67-1]","","2113-61-3",20072.0,"","","C12H12ClN",0.9800000190734863,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","73_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.HCl.html","","",,"defined organic","","","","","","NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl","","","",,"","rat","mammary gland",20072.0,
+"NC3=CC1=C(C=C3)OC2=C1C=CC=C2","InChI=1/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2","active","tested chemical","2-Aminodiphenylene oxide",,,,"active","",183.20919799804688,,"",73.0,"dibenzo[b,d]furan-2-amine","",,"","",47.0,"FFYZMBQLAYDJIG-UHFFFAOYAK","","multisite active; multisex active","3693-22-9",20073.0,"liver; urinary bladder","","C12H9NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","74_CPDBAS_v5d",0.023099999874830246,"","http://potency.berkeley.edu/chempages/2-AMINODIPHENYLENE%20OXIDE.html","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","",4.239999771118164,"defined organic","","","","liver","","NC3=CC1=C(C=C3)OC2=C1C=CC=C2","active","","",,"","mouse","",39239.0,
+"NCC1(CC(=O)O)CCCCC1","InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H","","tested chemical","1-(Aminomethyl)cyclohexaneacetic acid",10.0,,34.20000076293945,"active","",171.23880004882812,,"",74.0,"[1-(aminomethyl)cyclohexyl]acetic acid","",,"active","",,"UGJMXCAKCUNAIE-WXRBYKJCCG","","","60142-96-3",20074.0,"","","C9H17NO2",5850.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v3a","","75_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-(AMINOMETHYL)CYCLOHEXANEACETIC%20ACID.html","","",,"defined organic","pancreas","","","","","NCC1(CC(=O)O)CCCCC1","","","",,"","rat","no positive results",20074.0,
+"OCCN(CCO)c1ccc(N)cc1","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","inactive","tested chemical","2,2'-[(4-Aminophenyl)imino]bisethanol sulfate",0.0,,,"inactive","no positive results",294.32470703125,,"",75.0,"2,2'-[(4-aminophenyl)imino]diethanol sulfate (salt)","",,"inactive","",,"KMCFMEHSEWDYKG-ATDHBCBACR","parent [7575-35-1]","multisex inactive","54381-16-7",20075.0,"","","C10H18N2O6S",,"single chemical compound",,"TD50; Tumor Target Sites","","complex H2SO4","Carcinogenicity","Rat added v2a","","76_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2,2'-[(4-AMINOPHENYL)IMINO]BISETHANOL%20SULFATE.html","","",,"defined organic","no positive results","","","","","OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1","","","",,"","rat","no positive results",20075.0,
+"C1(N=CNN=1)N","InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h5H,3H2","active","tested chemical","3-Aminotriazole",35.0,,0.11800000071525574,"active","TD50 is harmonic mean of more than one positive test",84.08000183105469,,"",76.0,"1H-1,2,4-triazol-3-amine","",,"active","inactive",34.0,"KLSJWNVTNUYHDU-YPUDGCQOCD","tautomers","multisite active; multisex active; multispecies active","61-82-5",20076.0,"liver","","C2H4N4",9.9399995803833,"single chemical compound",0.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","77_CPDBAS_v5d",0.3009999990463257,"","http://potency.berkeley.edu/chempages/3-AMINOTRIAZOLE.html","TD50 is harmonic mean of more than one positive test","inactive",25.299999237060547,"defined organic","thyroid gland","no positive results","","liver","","C1(N=CNN=1)N","active","","no positive results",,"no positive results","rat; mouse; hamster","pituitary gland; thyroid gland",20076.0,
+"OC(=O)CCCCCCCCCCN","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","active","tested chemical","11-Aminoundecanoic acid",18.0,,5.460000038146973,"active","",201.30580139160156,,"",77.0,"11-aminoundecanoic acid","TR 216",,"active","inactive",0.0,"GUOSQNAUYHMCRU-NDKGDYFDCZ","","multisite active","2432-99-7",20077.0,"no positive results","","C11H23NO2",1100.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","78_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/11-AMINOUNDECANOIC%20ACID.html","no positive results","",,"defined organic","liver; urinary bladder","","","no positive results","","OC(=O)CCCCCCCCCCN","inactive","","",,"","rat; mouse","no positive results",20077.0,
+"","InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1","","tested chemical","Ammonium chloride",,,,"inactive","",53.49150085449219,,"",78.0,"ammonium chloride","",,"","",0.0,"NLXLAEXVIDQMFP-DWOZJLMICO","","","12125-02-9",20078.0,"","","H4ClN",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","79_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMMONIUM%20CHLORIDE.html","no positive results","",,"inorganic","","","","no positive results","","[H][N+]([H])([H])[H].[Cl-]","inactive","","",,"","mouse","",20078.0,
+"C(CC(O)=O)(CC(O)=O)(C(O)=O)O","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","","tested chemical","Ammonium citrate",0.0,,,"inactive","no positive results",226.18580627441406,,"",79.0,"diammonium 2-(carboxymethyl)-2-hydroxybutanedioate","",,"inactive","",,"YXVFQADLFFNVDS-JYGIMERMCP","parent [77-92-9]","","3012-65-5",20079.0,"","","C6H14N2O7",,"single chemical compound",,"TD50; Tumor Target Sites","","complex 2NH4","Carcinogenicity","","","80_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMMONIUM%20CITRATE.html","","",,"defined organic","no positive results","","","","","C(CC([O-])=O)(CC(O)=O)(C([O-])=O)O.[N+].[N+]","","","",,"","rat","",20079.0,
+"","InChI=1/H3N.H2O/h1H3;1H2/fH4N.HO/h1H;1h/q+1;-1","inactive","tested chemical","Ammonium hydroxide",,,,"inactive","",35.045799255371094,,"",80.0,"ammonium hydroxide","",,"","",0.0,"VHUUQVKOLVNVRT-QBBVKLOVCT","","multisex inactive","1336-21-6",20080.0,"no positive results","","H5NO",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","81_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMMONIUM%20HYDROXIDE.html","no positive results","",,"inorganic","","","","no positive results","","[N+].[O-]","inactive","","",,"","mouse","",20080.0,
+"N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O","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","","tested chemical","Amobarbital",0.0,,,"inactive","no positive results",226.27479553222656,,"",81.0,"5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione","",,"inactive","",,"VIROVYVQCGLCII-BAINRFMOCW","","","57-43-2",20081.0,"","","C11H18N2O3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","82_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMOBARBITAL.html","","",,"defined organic","no positive results","","","","","N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O","","","",,"","rat","",20081.0,
+"C1=CC=CC=C1CC(N)C","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","inactive","tested chemical","dl-Amphetamine sulfate",0.0,,,"inactive","no positive results",368.49090576171875,,"",82.0,"1-phenylpropan-2-amine sulfate (2:1)","TR 387",,"inactive","inactive",0.0,"PYHRZPFZZDCOPH-IPLSSONACD","racemic mixture of L- [51-62-7] and D- [51-63-8], parent [300-62-9], structure shown without stereochem","multisex inactive; multispecies inactive","60-13-9",20082.0,"no positive results","","C18H28N2O4S",,"single chemical compound",,"TD50; Tumor Target Sites","","complex bis H2SO4","Carcinogenicity","","","83_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/dl-AMPHETAMINE%20SULFATE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C","inactive","","",,"","rat; mouse","no positive results",20082.0,
+"[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","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;;;","inactive","tested chemical","Ampicillin trihydrate",0.0,,,"inactive","no positive results",403.4505920410156,,"",83.0,"(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","TR 318",,"inactive","inactive",0.0,"RXDALBZNGVATNY-FQLIROBNDT","stereochem; parent [69-53-4]","multisex inactive; multispecies inactive","7177-48-2",20083.0,"no positive results","","C16H25N3O7S",,"single chemical compound",,"TD50; Tumor Target Sites","","complex 3H2O","Carcinogenicity","structure modified v5b","","84_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMPICILLIN%20TRIHYDRATE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","[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","inactive","","",,"","rat; mouse","no positive results",20083.0,
+"O=C(N(CCCCC)N=O)N","InChI=1/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)/f/h7H2","active","tested chemical","1-Amyl-1-nitrosourea",51.0,,0.0035000001080334187,"active","TD50 is harmonic mean of more than one positive test",159.18760681152344,,"",84.0,"1-nitroso-1-pentylurea","",,"active","",,"YYTNAQDGJQPZFU-IAUQMDSZCI","","multisite active; multisex active","10589-74-9",20084.0,"","","C6H13N3O2",0.5550000071525574,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat modified v5a","","85_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-AMYL-1-NITROSOUREA.html","","",,"defined organic","hematopoietic system; lung; stomach","","","","","O=C(N(CCCCC)N=O)N","","","",,"","rat","hematopoietic system; lung; mammary gland; stomach; uterus",20084.0,
+"","InChI=1//","","no structure","Amylopectin sulfate",50.0,,,"active","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",,,"",,"","",,"active","",,"MOSFIJXAXDLOML-UHFFFAOYAM","non-linear polymer of glucose (Merck - amylopectic)","","9047-13-6",20085.0,"","","",283.0,"macromolecule",,"TD50; Tumor Target Sites","","","Carcinogenicity","TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture","","86_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMYLOPECTIN%20SULFATE.html","","",,"no structure","large intestine","","","","","","","","",,"","rat","",20085.0,
+"C/C=C/C1=CC=C(C=C1)OC","InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+","inactive","tested chemical","trans-Anethole",0.0,,,"inactive","no positive results",148.2017059326172,,"",87.0,"1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene","",,"inactive","inactive",0.0,"RUVINXPYWBROJD-ONEGZZNKBR","stereochem","multisex inactive","4180-23-8",20087.0,"","","C10H12O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","88_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/trans-ANETHOLE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C/C=C/C1=CC=C(C=C1)OC","inactive","","",,"","rat","no positive results",20087.0,
+"C/C=C/C1=CC=C(C=C1)OC","InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+","inactive","tested chemical","trans-Anethole",0.0,,,"inactive","no positive results",148.2017059326172,,"",87.0,"1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene","",,"inactive","inactive",0.0,"RUVINXPYWBROJD-ONEGZZNKBR","stereochem","multisex inactive","4180-23-8",20087.0,"","","C10H12O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","88_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/trans-ANETHOLE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C/C=C/C1=CC=C(C=C1)OC","inactive","","",,"","rat","no positive results",20087.0,
+"O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2","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","inactive","tested chemical","Anhydroglucochloral",,,,"inactive","",309.5282897949219,,"",88.0,"1,2-O-[(1R)-2,2,2-trichloroethylidene]-alpha-D-glucofuranose","",,"","",0.0,"OJYGBLRPYBAHRT-IPQSZEQABF","Chlorlose-alpha, stereochem","multisex inactive","15879-93-3",20088.0,"no positive results","","C8H11Cl3O6",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","structure modified v5b","","89_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANHYDROGLUCOCHLORAL.html","no positive results","",,"defined organic","","","","no positive results","","O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2","inactive","","",,"","mouse","",20088.0,
+"ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl","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","inactive","tested chemical","Anilazine",0.0,,,"inactive","no positive results",275.52178955078125,,"",89.0,"4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine","TR 104",,"inactive","inactive",0.0,"IMHBYKMAHXWHRP-NDKGDYFDCD","","multisex inactive; multispecies inactive","101-05-3",20089.0,"no positive results","","C9H5Cl3N4",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","90_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANILAZINE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl","inactive","","",,"","rat; mouse","no positive results",20089.0,
+"NC1=CC=CC=C1","InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","","tested chemical","Aniline",0.0,,,"inactive","no positive results",93.12650299072266,,"",90.0,"aniline","",,"inactive","inactive",,"PAYRUJLWNCNPSJ-UHFFFAOYAP","","","62-53-3",20090.0,"","","C6H7N",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","91_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANILINE.html","","",,"defined organic","no positive results","","","","","NC1=CC=CC=C1","","","",,"","rat","",20090.0,
+"NC1=CC=CC=C1","InChI=1/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H","active","tested chemical","Aniline.HCl",22.0,,2.0799999237060547,"active","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results",129.58740234375,,"",91.0,"aniline hydrochloride","TR 130",,"active","inactive",0.0,"MMCPOSDMTGQNKG-UHFFFAOYAJ","parent [62-53-3]","multisite active; multisex active","142-04-1",20091.0,"no positive results","","C6H8ClN",269.0,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","92_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANILINE.HCl.html","no positive results","",,"defined organic","peritoneal cavity; spleen; vascular system","","","no positive results","","NC1=CC=CC=C1[H]Cl","inactive","","",,"","rat; mouse","peritoneal cavity",20091.0,
+"C1(=C(C=CC=C1)N)OC","InChI=1/C7H9NO.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H","active","tested chemical","o-Anisidine.HCl",33.0,,0.1860000044107437,"active","TD50 is harmonic mean of more than one positive test",159.6134033203125,,"",92.0,"2-methoxyaniline hydrochloride","TR 89",,"active","active",19.0,"XCZCWGVXRBJCCD-UHFFFAOYAX","parent [90-04-0]","multisite active; multisex active; multispecies active","134-29-2",20092.0,"urinary bladder","","C7H10ClNO",29.700000762939453,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","93_CPDBAS_v5d",6.050000190734863,"","http://potency.berkeley.edu/chempages/o-ANISIDINE.HCl.html","TD50 is harmonic mean of more than one positive test","",966.0,"defined organic","kidney; thyroid gland; urinary bladder","","","urinary bladder","","C1(=C(C=CC=C1)N)OC.[H]Cl","active","","",,"","rat; mouse","urinary bladder",20092.0,
+"C1(=CC=C(N)C=C1)OC","InChI=1/C7H9NO.ClH/c1-9-7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H","inactive","tested chemical","p-Anisidine.HCl",0.0,,,"inactive","no positive results",159.6134033203125,,"",93.0,"4-(methyloxy)aniline hydrochloride","TR 116",,"inactive","active",0.0,"VQYJLACQFYZHCO-UHFFFAOYAH","parent [104-94-9]","multisex inactive; multispecies inactive","20265-97-8",20093.0,"no positive results","","C7H10ClNO",,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","94_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/p-ANISIDINE.HCl.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C1(=CC=C(N)C=C1)OC.[H]Cl","inactive","","",,"","rat; mouse","no positive results",20093.0,
+"NC1=C(C=CC=C1)C(=O)O","InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H","inactive","tested chemical","Anthranilic acid",0.0,,,"inactive","no positive results",137.13600158691406,,"",94.0,"2-aminobenzoic acid","TR 36",,"inactive","inactive",0.0,"RWZYAGGXGHYGMB-BGGKNDAXCO","","multisex inactive; multispecies inactive","118-92-3",20094.0,"no positive results","","C7H7NO2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","95_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANTHRANILIC%20ACID.html","no positive results","",,"defined organic","no positive results","","","no positive results","","NC1=C(C=CC=C1)C(=O)O","inactive","","",,"","rat; mouse","no positive results",20094.0,
+"O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3","InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H","inactive","tested chemical","9,10-Anthraquinone",,,,"inactive","",208.21209716796875,,"",95.0,"9,10-anthraquinone","",,"","active",0.0,"RZVHIXYEVGDQDX-UHFFFAOYAA","","multisex inactive","84-65-1",20095.0,"no positive results","","C14H8O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","96_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/9,10-ANTHRAQUINONE.html","no positive results","",,"defined organic","","","","no positive results","","O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3","inactive","","",,"","mouse","",20095.0,
+"","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;;;","","tested chemical","Antimony potassium tartrate",,,,"inactive","",667.8726196289062,,"no positive results",96.0,"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","",,"","inactive",0.0,"WBTCZEPSIIFINA-DYFLWLNICK","","","28300-74-5",20096.0,"","","C8H10K2O15Sb2",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","97_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANTIMONY%20POTASSIUM%20TARTRATE.html","","",,"organometallic","","","","","","[K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O","inactive","","",,"","mouse","",39240.0,
+"CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl","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","active","tested chemical","Aramite",31.0,,0.289000004529953,"active","TD50 is harmonic mean of more than one positive test",334.85870361328125,,"",97.0,"2-chloroethyl 2-{[4-(1,1-dimethylethyl)phenyl]oxy}-1-methylethyl sulfite","",,"active","",32.0,"YKFRAOGHWKADFJ-UHFFFAOYAL","","multispecies active","140-57-8",20097.0,"liver","","C15H23ClO4S",96.69999694824219,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","98_CPDBAS_v5d",0.47200000286102295,"","http://potency.berkeley.edu/chempages/ARAMITE.html","","",158.0,"defined organic","","","","no positive results","","CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl","active","liver","",,"","rat; mouse","",20097.0,
+"O=C(OC)C1=CCCN(C)C1","InChI=1/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H","active","tested chemical","Arecoline.HCl",,,,"active","",191.6571044921875,,"",98.0,"methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride","",,"","",36.0,"LQSWCSYIDIBGRR-UHFFFAOYAO","parent [63-75-2]","multisite active; multisex active","61-94-9",20098.0,"lung; stomach; vascular system","","C8H14ClNO2",,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","99_CPDBAS_v5d",0.20600000023841858,"","http://potency.berkeley.edu/chempages/ARECOLINE.HCl.html","TD50 is harmonic mean of more than one positive test","",39.5,"defined organic","","","","lung; vascular system","","O=C(OC)C1=CCCN(C)C1.[H]Cl","active","","",,"","mouse","",20098.0,
+"[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O","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","active","representative component in mixture","Aristolochic acid, sodium salt (77% AA I, 21% AA II)",50.0,,,"active","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",363.25360107421875,,"",99.0,"sodium 8-(methyloxy)-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylate","",,"active","active",,"BQVOPWJSBBMGBR-KEMNOBITCY","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]","multisex active","10190-99-5",20099.0,"","","C17H10NNaO7",0.014100000262260437,"mixture or formulation",,"TD50; Tumor Target Sites","","salt Na","Carcinogenicity","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","","100_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ARISTOLOCHIC%20ACID,%20SODIUM%20SALT%20(77%25%20AA%20I,%2021%25%20AA%20I.html","","",,"defined organic","stomach","","","","","[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+]","","","",,"","rat","stomach",20099.0,
diff --git a/test/data/hamster_carcinogenicity.csv b/test/data/hamster_carcinogenicity.csv
new file mode 100644
index 0000000..52d89a3
--- /dev/null
+++ b/test/data/hamster_carcinogenicity.csv
@@ -0,0 +1,86 @@
+SMILES, Hamster Carcinogenicity
+CC=O,true
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,true
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,true
+C1(N=CNN=1)N,false
+Br(=O)(=O)[O-].[K+],true
+[Cl-].[Cd+2].[Cl-],false
+O=S(=O)([O-])[O-].[Cd+2],false
+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,false
+ClCOC,true
+C=C(Cl)C=C,false
+Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,false
+O=C1OC2=C(C=CC=C2)C=C1,false
+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,true
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,false
+C=CCN(CC=C)N=O,true
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,false
+O=C(N(C)C)Cl,true
+CN(C)N,true
+N(NC)C.[H]Cl.[H]Cl,true
+CCO,false
+O=C(N(CC)N=O)NCCO,true
+O=C(N(CC)N=O)NCC(=O)C,true
+C=O,false
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,true
+O=CC1=CC=CO1,false
+OCC1CO1,true
+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,false
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,true
+NN,true
+OS(=O)(=O)O.NN,true
+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,true
+OCCNN,false
+O=C(C1=CC=NC=C1)NN,false
+OC(=O)C1=CC=NC=C1,false
+O=C(NC1=CC=CC(=C1)Cl)OC(C)C,false
+O=C(NC1=CC=CC=C1)OC(C)C,false
+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],false
+CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,false
+NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C,false
+CN(N)C=O,true
+O=C(C(=C)C)OC,false
+CNN,true
+O=C(C1=CC=CN=C1)CCCN(N=O)C,false
+CC1=CC(=O)NC(=S)N1,true
+CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,false
+O=N[O-].[Na+],false
+[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,true
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,true
+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],false
+N(CC(CO)O)(CC(O)C)N=O,true
+N(CC(CO)O)(CC(C)=O)N=O,true
+N(CC(CO)O)(CCO)N=O,false
+O=C(C)CN(N=O)CCO,true
+C1C(N(C(CN1N=O)C)C)C,true
+N(CC(C)=O)(CC=C)N=O,true
+N(CC(CO)O)(C)N=O,true
+O=NN1CCOCC1,true
+N1C=CC=C(C=1)C2N(N=O)CCC2,true
+C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,false
+O=NN1CCCCC1,true
+O=NN1CCCC1,true
+O=C(N(CC(C)=O)N=O)NCCCl,true
+N(C(=O)N)(N=O)CC(C)=O,true
+C1(CCN=C=S)=CC=CC=C1,false
+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,false
+C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,false
+O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,false
+C1(=CC(=C(O)C=C1)O)C(O)=O,false
+O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,false
+C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,false
+C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,false
+OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O,false
+ClC(=CCl)Cl,false
+NC(=O)OCC,true
+C=CCl,true
+N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,false
+C1(CN(CC(N1N=O)C)N=O)C,true
+N(CCN(C)C)(C)N=O,true
+C1(CN(N=O)CC(O1)C)C,true
+O1C(N(CC1C)N=O)=O,true
+CCOC(=O)N(C)N=O,true
+C1N(COC1)N=O,true
+O=C(N(CCC1=CC=CC=C1)N=O)N,true
+O=NN1CCC1,true
+F[B-](F)(F)F.[Na+],false
diff --git a/test/data/hamster_carcinogenicity.mini.csv b/test/data/hamster_carcinogenicity.mini.csv
new file mode 100644
index 0000000..4267235
--- /dev/null
+++ b/test/data/hamster_carcinogenicity.mini.csv
@@ -0,0 +1,11 @@
+SMILES, Hamster Carcinogenicity
+CC=O,1
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,1
+C1(N=CNN=1)N,0
+Br(=O)(=O)[O-].[K+],1
+[Cl-].[Cd+2].[Cl-],0
+O=S(=O)([O-])[O-].[Cd+2],0
+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0
+ClCOC,1
+C=C(Cl)C=C,0
diff --git a/test/data/hamster_carcinogenicity.sdf b/test/data/hamster_carcinogenicity.sdf
new file mode 100644
index 0000000..df230d5
--- /dev/null
+++ b/test/data/hamster_carcinogenicity.sdf
@@ -0,0 +1,2805 @@
+
+
+
+ 3 2 0 0 0 0 0 0 0 0 1 V2000
+ 2.3030 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1515 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 5.7640 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0213 -1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8046 -2.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1296 -2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6712 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8878 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5629 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0213 -3.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7640 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6035 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4526 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4526 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6035 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3017 -3.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1509 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1509 -1.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 13 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 2 0 0 0 0
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 18 19 0 0 0 0 0 0 0 0 2 V2000
+ 3.2537 -3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2537 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4062 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4062 -4.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1011 -4.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9682 -0.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6649 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1011 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8866 -2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7006 -3.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0038 -3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5587 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6687 -2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7733 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5446 -5.0800 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.7644 -6.1527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 8.8656 -5.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 4 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 13 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 9 2 0 0 0 0
+ 8 10 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 16 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 2 0 0 0 0
+M CHG 2 16 1 17 -1
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 6 6 0 0 0 0 0 0 0 0 1 V2000
+ 1.3304 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1104 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 -1.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1104 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 2 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+ 13 13 0 0 0 0 0 0 0 0 1 V2000
+ 1.1541 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3012 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4553 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6094 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6094 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4553 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3012 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1541 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4837 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8175 -3.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 -2.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9107 -1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 12 13 1 0 0 0 0
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+ 3 0 0 0 0 0 0 0 0 0 2 V2000
+ 10.0000 -0.0700 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.5200 0.0000 0.0000 Cd 0 2 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.3400 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0
+M CHG 3 1 -1 2 2 3 -1
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+ 6 4 0 0 0 0 0 0 0 0 2 V2000
+ 2.6600 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6600 -1.3320 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6600 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3280 -1.3320 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.9880 -1.3320 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3320 0.0000 Cd 0 2 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+M CHG 3 4 -1 5 -1 6 2
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
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+M END
+> <ActivityOutcome_CPDBAS_Hamster>
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+
+$$$$
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+$$$$
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+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+ 5 4 0 0 0 0 0 0 0 0 1 V2000
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+ 3 4 1 0 0 0 0
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
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+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
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+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
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+M CHG 2 2 1 10 -1
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
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+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
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+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
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+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
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+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
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+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
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+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
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+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
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+ 4 5 2 0 0 0 0
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
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+ 1 2 1 0 0 0 0
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+ 2 5 1 0 0 0 0
+M CHG 2 2 -1 6 1
+M END
+> <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
diff --git a/test/data/hamster_carcinogenicity.xls b/test/data/hamster_carcinogenicity.xls
new file mode 100644
index 0000000..680c30e
--- /dev/null
+++ b/test/data/hamster_carcinogenicity.xls
Binary files differ
diff --git a/test/data/hamster_carcinogenicity.yaml b/test/data/hamster_carcinogenicity.yaml
new file mode 100644
index 0000000..108edd9
--- /dev/null
+++ b/test/data/hamster_carcinogenicity.yaml
@@ -0,0 +1,352 @@
+--- !ruby/object:OpenTox::Dataset
+compounds:
+- http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3
+- http://localhost/compound/InChI=1S/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)
+- http://localhost/compound/InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)
+- http://localhost/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
+- http://localhost/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1
+- http://localhost/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2
+- http://localhost/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
+- http://localhost/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
+- http://localhost/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3
+- http://localhost/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
+- http://localhost/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20)
+- http://localhost/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
+- http://localhost/compound/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
+- http://localhost/compound/InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
+- http://localhost/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2
+- http://localhost/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2
+- http://localhost/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3
+- http://localhost/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3
+- http://localhost/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H
+- http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
+- http://localhost/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10)
+- http://localhost/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11)
+- http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2
+- http://localhost/compound/InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)
+- http://localhost/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
+- http://localhost/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2
+- http://localhost/compound/InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17?/m1/s1
+- http://localhost/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
+- http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2
+- http://localhost/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4)
+- http://localhost/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3
+- http://localhost/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2
+- http://localhost/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
+- http://localhost/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
+- http://localhost/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)
+- http://localhost/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)
+- http://localhost/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6
+- http://localhost/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H
+- http://localhost/compound/InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
+- http://localhost/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3
+- http://localhost/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
+- http://localhost/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3
+- http://localhost/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
+- http://localhost/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
+- http://localhost/compound/InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)
+- http://localhost/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1
+- http://localhost/compound/InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13)
+- http://localhost/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12)
+- http://localhost/compound/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2
+- http://localhost/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3
+- http://localhost/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3
+- http://localhost/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2
+- http://localhost/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3
+- http://localhost/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3
+- http://localhost/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3
+- http://localhost/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3
+- http://localhost/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
+- http://localhost/compound/InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2
+- http://localhost/compound/InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2
+- http://localhost/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2
+- http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
+- http://localhost/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12)
+- http://localhost/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9)
+- http://localhost/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
+- http://localhost/compound/InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
+- http://localhost/compound/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H
+- http://localhost/compound/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
+- http://localhost/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
+- http://localhost/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2
+- http://localhost/compound/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H
+- http://localhost/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H
+- http://localhost/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1
+- http://localhost/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H
+- http://localhost/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
+- http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2
+- http://localhost/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1
+- http://localhost/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3
+- http://localhost/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3
+- http://localhost/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3
+- http://localhost/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3
+- http://localhost/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3
+- http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2
+- http://localhost/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13)
+- http://localhost/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2
+- http://localhost/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1
+data_entries:
+ http://localhost/compound/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17?/m1/s1:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/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):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - false
+ http://localhost/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9):
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+ http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ - true
+features:
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
+ http://www.opentox.org/api/1.1#hasSource: hamster_carcinogenicity.csv
+ http://purl.org/dc/elements/1.1/title: hamster_carcinogenicity
+metadata:
+ http://www.opentox.org/api/1.1#hasSource: hamster_carcinogenicity.csv
+ http://purl.org/dc/elements/1.1/title: hamster_carcinogenicity
+ http://www.w3.org/2001/XMLSchema#anyUri: http://localhost/dataset/1
+uri: http://localhost/dataset/1
diff --git a/test/data/hamster_carcinogenicity_with_errors.csv b/test/data/hamster_carcinogenicity_with_errors.csv
new file mode 100644
index 0000000..e4f97e5
--- /dev/null
+++ b/test/data/hamster_carcinogenicity_with_errors.csv
@@ -0,0 +1,88 @@
+SMILES,Hamster Carcinogenicity
+CC=O,1
+CC=O,1
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,1
+C1(N#C#N#N=1)N,0
+Br(=O)(=O)[O-].[K+],1
+[Cl-].[Cd+2].[Cl-],0
+O=S(=O)([O-])[O-].[Cd+2],0
+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0
+ClCOC,1
+C=C(Cl)C=C,0
+Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,0
+O=C1OC2=C(C=CC=C2)C=C1,0
+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,1
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,0
+C=CCN(CC=C)N=O,1
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,
+O=C(N(C)C)Cl,1
+CN(C)N,1
+N(NC)C.[H]Cl.[H]Cl,1
+CCO,0
+O=C(N(CC)N=O)NCCO,1
+O=C(N(CC)N=O)NCC(=O)C,1
+C#O,0
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,
+O=CC1=CC=CO1,0
+OCC1CO1,1
+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,0
+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,1
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,1
+NN,1
+OS(=O)(=O)O.NN,1
+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,1
+OccNN,0
+O=C(C1=CC=NC=C1)NN,0
+OC(=O)C1=CC=NC=C1,0
+O=C(NC1=CC=CC(=C1)Cl)OC(C)C,0
+O=C(NC1=CC=CC=C1)OC(C)C,0
+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],0
+CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,0
+NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C,0
+CN(N)C=O,TRUE
+O=C(C(=C)C)OC,0
+CNN,1
+O=C(C1=CC=CN=C1)CCCN(N=O)C,NA
+CC1=CC(=O)NC(=S)N1,1
+CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,0
+O=N[O-].[Na+],0
+[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,1
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,1
+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],0
+stupid error,1
+N(CC(CO)O)(CC(C)=O)N=O,1
+N(CC(CO)O)(CCO)N=O,0
+O=C(C)CN(N=O)CCO,1
+C1C(N(C(CN1N=O)C)C)C,1
+N(CC(C)=O)(CC=C)N=O,1
+N(CC(CO)O)(C)N=O,1
+O=NN1CCOCC1,1
+N1C=CC=C(C=1)C2N(N=O)CCC2,1
+C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,0
+O=NN1CCCCC1,1
+O=NN1CCCC1,1
+O=C(N(CC(C)=O)N=O)NCCCl,1
+N(C(=O)N)(N=O)CC(C)=O,1
+C1(CCN=C=S)=CC=CC=C1,0
+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,0
+C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,0
+O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,0
+C1(=CC(=C(O)C=C1)O)C(O)=O,0
+O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,0
+C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,0
+C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,0
+OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O,0
+ClC(=CCl)Cl,0
+NC(=O)OCC,1
+C=CCl,1
+N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,0
+C1(CN(CC(N1N=O)C)N=O)C,1
+N(CCN(C)C)(C)N=O,1
+C1(CN(N=O)CC(O1)C)C,1
+O1C(N(CC1C)N=O)=O,1
+CCOC(=O)N(C)N=O,1
+C1N(COC1)N=O,1
+O=C(N(CCC1=CC=CC=C1)N=O)N,1
+O=NN1CCC1,1
+F[B-](F)(F)F.[Na+],0
diff --git a/test/data/kazius.csv b/test/data/kazius.csv
new file mode 100644
index 0000000..9dc3a74
--- /dev/null
+++ b/test/data/kazius.csv
@@ -0,0 +1,4069 @@
+COC1=CC=C(C=C1)C2=NC(=C([NH]2)C3=CC=CC=C3)C4=CC=CC=C4,1
+CC1=C(C=CC=C1N=C=O)N=C=O,1
+OCCC1=C[N](N=O)C2=CC=CC=C12,1
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