From 354aaa649e9eeed5d81793e09d9714b45063c147 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Wed, 8 Feb 2012 13:14:11 +0100
Subject: toxbank-investigation compatible version

---
 test/all.rb                                       |    17 -
 test/compound.rb                                  |     5 +-
 test/data/CPDBAS_v5c_1547_29Apr2008part.sdf       | 13553 ++++++++++++++++++++
 test/data/EPAFHM.csv                              |   618 +
 test/data/EPAFHM.mini.csv                         |    21 +
 test/data/ISSCAN-multi.csv                        |    59 +
 test/data/cpdb_100.csv                            |   101 +
 test/data/hamster_carcinogenicity.csv             |    86 +
 test/data/hamster_carcinogenicity.mini.csv        |    11 +
 test/data/hamster_carcinogenicity.sdf             |  2805 ++++
 test/data/hamster_carcinogenicity.xls             |   Bin 0 -> 12288 bytes
 test/data/hamster_carcinogenicity.yaml            |   352 +
 test/data/hamster_carcinogenicity_with_errors.csv |    88 +
 test/data/kazius.csv                              |  4069 ++++++
 test/data/multi_cell_call.csv                     |  1067 ++
 test/data/multicolumn.csv                         |     5 +
 test/feature.rb                                   |     8 +-
 test/rest.rb                                      |    16 +-
 test/ruby-api.rb                                  |    25 +-
 test/task.rb                                      |    34 +
 20 files changed, 22901 insertions(+), 39 deletions(-)
 delete mode 100644 test/all.rb
 create mode 100644 test/data/CPDBAS_v5c_1547_29Apr2008part.sdf
 create mode 100644 test/data/EPAFHM.csv
 create mode 100644 test/data/EPAFHM.mini.csv
 create mode 100644 test/data/ISSCAN-multi.csv
 create mode 100644 test/data/cpdb_100.csv
 create mode 100644 test/data/hamster_carcinogenicity.csv
 create mode 100644 test/data/hamster_carcinogenicity.mini.csv
 create mode 100644 test/data/hamster_carcinogenicity.sdf
 create mode 100644 test/data/hamster_carcinogenicity.xls
 create mode 100644 test/data/hamster_carcinogenicity.yaml
 create mode 100644 test/data/hamster_carcinogenicity_with_errors.csv
 create mode 100644 test/data/kazius.csv
 create mode 100644 test/data/multi_cell_call.csv
 create mode 100644 test/data/multicolumn.csv
 create mode 100644 test/task.rb

(limited to 'test')

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
+
+$$$$
+
+
+
+  4  3  0  0  0  0  0  0  0  0  1 V2000
+    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.1513   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3061    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    3.4575   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
+  3  4  1  0  0  0  0
+M  END
+>  <DSSTox_RID>
+20004
+
+>  <DSSTox_CID>
+4
+
+>  <DSSTox_Generic_SID>
+20004
+
+>  <DSSTox_FileID>
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+
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+$$$$
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+
+>  <TargetSites_Mouse_Male>
+liver; urinary bladder
+
+>  <TargetSites_Mouse_Female>
+liver; urinary bladder
+
+>  <ActivityOutcome_CPDBAS_Mouse>
+active
+
+>  <TD50_Hamster_mg>
+17.4
+
+>  <TD50_Hamster_mmol>
+7.79326178462112E-02
+
+>  <ActivityScore_CPDBAS_Hamster>
+53
+
+>  <TargetSites_Hamster_Male>
+liver
+
+>  <TargetSites_Hamster_Female>
+no positive results
+
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+>  <TargetSites_Rhesus>
+no positive results
+
+>  <TD50_Dog_Primates_Note>
+no positive results for Rhesus
+
+>  <ActivityOutcome_CPDBAS_Dog_Primates>
+inactive
+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 17 19  0  0  0  0  0  0  0  0  1 V2000
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+    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
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+  2  3  2  0  0  0  0
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+  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
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+  8  9  1  0  0  0  0
+  9 10  2  0  0  0  0
+ 10 11  1  0  0  0  0
+ 11 12  2  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  1  0  0  0  0
+ 14 15  1  0  0  0  0
+ 15 16  1  0  0  0  0
+ 15 17  2  0  0  0  0
+M  END
+>  <DSSTox_RID>
+20019
+
+>  <DSSTox_CID>
+19
+
+>  <DSSTox_Generic_SID>
+20019
+
+>  <DSSTox_FileID>
+20_CPDBAS_v5c
+
+>  <STRUCTURE_Formula>
+C15H13NO
+
+>  <STRUCTURE_MolecularWeight>
+223.2698
+
+>  <STRUCTURE_ChemicalType>
+defined organic
+
+>  <STRUCTURE_TestedForm_DefinedOrganic>
+parent 
+
+>  <STRUCTURE_Shown>
+tested chemical
+
+>  <TestSubstance_ChemicalName>
+4-Acetylaminofluorene
+
+>  <TestSubstance_CASRN>
+28322-02-3
+
+>  <TestSubstance_Description>
+single chemical compound
+
+>  <STRUCTURE_ChemicalName_IUPAC>
+N-9H-fluoren-4-ylacetamide
+
+>  <STRUCTURE_SMILES>
+C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
+
+>  <STRUCTURE_Parent_SMILES>
+C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
+
+>  <STRUCTURE_InChI>
+InChI=1/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)/f/h16H
+
+>  <STRUCTURE_InChIKey>
+PHPWISAFHNEMSR-WYUMXYHSCU
+
+>  <StudyType>
+Carcinogenicity
+
+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+rat
+
+>  <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+>  <ActivityScore_CPDBAS_Rat>
+0
+
+>  <TD50_Rat_Note>
+no positive results
+
+>  <TargetSites_Rat_Female>
+no positive results
+
+>  <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 14 14  0  0  0  0  0  0  0  0  1 V2000
+    5.7595   -0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+    6.9335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+    0.0000   -2.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.1556   -0.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  3  2  0  0  0  0
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+  2  4  2  0  0  0  0
+  3  5  1  0  0  0  0
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+  5  6  2  0  0  0  0
+  6 11  1  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+  8 10  1  0  0  0  0
+ 11 12  1  0  0  0  0
+ 12 13  1  0  0  0  0
+ 12 14  2  0  0  0  0
+M  END
+>  <DSSTox_RID>
+20020
+
+>  <DSSTox_CID>
+20
+
+>  <DSSTox_Generic_SID>
+20020
+
+>  <DSSTox_FileID>
+21_CPDBAS_v5c
+
+>  <STRUCTURE_Formula>
+C10H11NO3
+
+>  <STRUCTURE_MolecularWeight>
+193.1992
+
+>  <STRUCTURE_ChemicalType>
+defined organic
+
+>  <STRUCTURE_TestedForm_DefinedOrganic>
+parent 
+
+>  <STRUCTURE_Shown>
+tested chemical
+
+>  <TestSubstance_ChemicalName>
+4-Acetylaminophenylacetic acid
+
+>  <TestSubstance_CASRN>
+18699-02-0
+
+>  <TestSubstance_Description>
+single chemical compound
+
+>  <STRUCTURE_ChemicalName_IUPAC>
+[4-(acetylamino)phenyl]acetic acid
+
+>  <STRUCTURE_SMILES>
+O=C(O)Cc1ccc(cc1)NC(C)=O
+
+>  <STRUCTURE_Parent_SMILES>
+O=C(O)Cc1ccc(cc1)NC(C)=O
+
+>  <STRUCTURE_InChI>
+InChI=1/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/f/h11,13H
+
+>  <STRUCTURE_InChIKey>
+MROJXXOCABQVEF-KZZMUEETCP
+
+>  <StudyType>
+Carcinogenicity
+
+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+rat; mouse
+
+>  <ActivityScore_CPDBAS_Rat>
+0
+
+>  <TD50_Rat_Note>
+no positive results
+
+>  <TargetSites_Rat_Male>
+no positive results
+
+>  <TargetSites_Rat_Female>
+no positive results
+
+>  <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+>  <ActivityScore_CPDBAS_Mouse>
+0
+
+>  <TD50_Mouse_Note>
+no positive results
+
+>  <TargetSites_Mouse_Male>
+no positive results
+
+>  <TargetSites_Mouse_Female>
+no positive results
+
+>  <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+>  <Note_CPDBAS>
+Rat added v2a; Mouse added v2a
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOPHENYLACETIC%20ACID.html
+
+$$$$
+
+
+
+ 10  9  0  0  1  0  0  0  0  0  1 V2000
+    2.3100   -1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.4651   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+    0.0000   -1.9854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
+    1.1710   -1.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.6148   -3.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  3  1  1  0  0  0
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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
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+    3.4547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    1.1516   -3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.4837   -2.8444    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
+    1.8195   -5.1475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000   -4.6523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
+   10.3641   -3.9959    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
+   10.3641   -5.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+   11.5157   -3.3280    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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+  2  4  1  0  0  0  0
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+ 11 16  1  0  0  0  0
+ 12 13  1  0  0  0  0
+ 13 14  2  0  0  0  0
+ 14 15  1  0  0  0  0
+ 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
+
+$$$$
+
+
+
+  4  3  0  0  0  0  0  0  0  0  1 V2000
+    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+
+$$$$
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+
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+
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+
+
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+
+$$$$
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+
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+
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+$$$$
+
+
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+
+>  <ActivityScore_CPDBAS_Rat>
+0
+
+>  <TD50_Rat_Note>
+no positive results
+
+>  <TargetSites_Rat_Male>
+no positive results
+
+>  <TargetSites_Rat_Female>
+no positive results
+
+>  <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACRYLIC%20ACID.html
+
+$$$$
+
+
+
+  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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+ 91 93  1  0  0  0  0
+M  END
+>  <DSSTox_RID>
+20030
+
+>  <DSSTox_CID>
+30
+
+>  <DSSTox_Generic_SID>
+20030
+
+>  <DSSTox_FileID>
+31_CPDBAS_v5c
+
+>  <STRUCTURE_Formula>
+C63H88N12O16
+
+>  <STRUCTURE_MolecularWeight>
+1269.4436
+
+>  <STRUCTURE_ChemicalType>
+defined organic
+
+>  <STRUCTURE_TestedForm_DefinedOrganic>
+parent 
+
+>  <STRUCTURE_Shown>
+representative component in mixture
+
+>  <TestSubstance_ChemicalName>
+Actinomycin C
+
+>  <TestSubstance_CASRN>
+8052-16-2
+
+>  <TestSubstance_Description>
+mixture or formulation
+
+>  <ChemicalNote>
+mixture of actinomycin C1 [50-76-0] (10%), actinomycin C2 [2612-14-8] (45%), and actinomycin C3 [6156-47-4] (45%), structure shown C2, stereochem
+
+>  <STRUCTURE_ChemicalName_IUPAC>
+2-amino-4,6-dimethyl-3-oxo-N~9~-[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~1~-{(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6-(1-methylethyl)
+
+>  <STRUCTURE_SMILES>
+O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N
+
+>  <STRUCTURE_Parent_SMILES>
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+
+>  <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
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+>  <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
+>  <DSSTox_RID>
+20031
+
+>  <DSSTox_CID>
+31
+
+>  <DSSTox_Generic_SID>
+20031
+
+>  <DSSTox_FileID>
+32_CPDBAS_v5c
+
+>  <STRUCTURE_Formula>
+C62H86N12O16
+
+>  <STRUCTURE_MolecularWeight>
+1255.417
+
+>  <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>
+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
+
+>  <STRUCTURE_Parent_SMILES>
+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
+
+>  <STRUCTURE_InChI>
+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
+
+>  <STRUCTURE_InChIKey>
+RJURFGZVJUQBHK-HQANWYOLDQ
+
+>  <StudyType>
+Carcinogenicity
+
+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+rat
+
+>  <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+>  <TD50_Rat_mg>
+0.00111
+
+>  <TD50_Rat_mmol>
+8.84168367960606E-07
+
+>  <ActivityScore_CPDBAS_Rat>
+88
+
+>  <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>
+peritoneal cavity
+
+>  <TargetSites_Rat_Female>
+peritoneal cavity
+
+>  <ActivityOutcome_CPDBAS_Rat>
+active
+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+>  <Note_CPDBAS>
+TD50_Rat_Note modified v5a
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACTINOMYCIN%20D.html
+
+$$$$
+
+
+
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+C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC
+
+>  <STRUCTURE_InChI>
+InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3
+
+>  <STRUCTURE_InChIKey>
+OQIQSTLJSLGHID-UHFFFAOYAB
+
+>  <StudyType>
+Carcinogenicity
+
+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+rat; mouse; rhesus; cynomolgus; tree shrew
+
+>  <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+>  <TD50_Rat_mg>
+0.0032
+
+>  <TD50_Rat_mmol>
+1.02474240537785E-05
+
+>  <ActivityScore_CPDBAS_Rat>
+77
+
+>  <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable; greater than ten-fold variation among TD50 values for positive results
+
+>  <TargetSites_Rat_Male>
+kidney; large intestine; liver
+
+>  <TargetSites_Rat_Female>
+large intestine; liver
+
+>  <ActivityOutcome_CPDBAS_Rat>
+active
+
+>  <ActivityScore_CPDBAS_Mouse>
+0
+
+>  <TD50_Mouse_Note>
+no positive results
+
+>  <TargetSites_Mouse_Male>
+no positive results
+
+>  <TargetSites_Mouse_Female>
+no positive results
+
+>  <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+>  <TD50_Rhesus_mg>
+0.0082
+
+>  <TargetSites_Rhesus>
+gall bladder; liver; vascular system
+
+>  <TD50_Cynomolgus_mg>
+0.0201
+
+>  <TargetSites_Cynomolgus>
+gall bladder; liver; vascular system
+
+>  <TD50_Dog_Primates_Note>
+Tree Shrew (TD50=0.0269; Target Sites=liver)
+
+>  <ActivityOutcome_CPDBAS_Dog_Primates>
+active
+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+>  <Note_CPDBAS>
+TD50_Rat_Note modified v5a
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AFLATOXIN%20B1.html
+
+$$$$
+
+
+
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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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+
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+
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+
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+
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+mixture of aflatoxins, structure shown G1 [1165-39-5]
+
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+
+>  <STRUCTURE_SMILES>
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+
+>  <STRUCTURE_Parent_SMILES>
+O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1
+
+>  <STRUCTURE_InChI>
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+
+>  <STRUCTURE_InChIKey>
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+
+>  <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
+
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+active
+
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+active
+
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+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
+
+$$$$
+
+
+
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+
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+
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+
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+
+>  <STRUCTURE_InChIKey>
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+
+>  <StudyType>
+Carcinogenicity
+
+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+rat; mouse
+
+>  <ActivityScore_CPDBAS_Rat>
+0
+
+>  <TD50_Rat_Note>
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+
+>  <TargetSites_Rat_Male>
+no positive results
+
+>  <TargetSites_Rat_Female>
+no positive results
+
+>  <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+>  <ActivityScore_CPDBAS_Mouse>
+0
+
+>  <TD50_Mouse_Note>
+no positive results
+
+>  <TargetSites_Mouse_Male>
+no positive results
+
+>  <TargetSites_Mouse_Female>
+no positive results
+
+>  <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+>  <NTP_TechnicalReport>
+TR 230 
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AGAR.html
+
+$$$$
+
+
+
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+
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+
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+
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+
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+
+>  <STRUCTURE_Shown>
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+
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+Alclofenac
+
+>  <TestSubstance_CASRN>
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+
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+
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+[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid
+
+>  <STRUCTURE_SMILES>
+C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl
+
+>  <STRUCTURE_Parent_SMILES>
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+
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+
+>  <STRUCTURE_InChIKey>
+ARHWPKZXBHOEEE-NDKGDYFDCL
+
+>  <StudyType>
+Carcinogenicity
+
+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+rat
+
+>  <ActivityScore_CPDBAS_Rat>
+0
+
+>  <TD50_Rat_Note>
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+
+>  <TargetSites_Rat_Male>
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+
+>  <TargetSites_Rat_Female>
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+
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+inactive
+
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+inactive
+
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+inactive
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+>  <Note_CPDBAS>
+Rat added v2a
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALCLOFENAC.html
+
+$$$$
+
+
+
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+
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+
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+
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+
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+parent 
+
+>  <STRUCTURE_Shown>
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+
+>  <TestSubstance_ChemicalName>
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+
+>  <TestSubstance_CASRN>
+116-06-3
+
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+
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+(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime
+
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+
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+
+>  <STRUCTURE_InChIKey>
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+
+>  <StudyType>
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+
+>  <Endpoint>
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+
+>  <Species>
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+
+>  <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+>  <ActivityScore_CPDBAS_Rat>
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
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+
+>  <NTP_TechnicalReport>
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+
+>  <ChemicalPage_URL>
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+
+$$$$
+
+
+
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+stereochem
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+
+>  <STRUCTURE_SMILES>
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+>  <STRUCTURE_Parent_SMILES>
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+
+>  <STRUCTURE_InChI>
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+>  <STRUCTURE_InChIKey>
+QBYJBZPUGVGKQQ-UHFFFAOYAT
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+>  <StudyType>
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+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+rat; mouse
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+>  <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+>  <ActivityScore_CPDBAS_Rat>
+0
+
+>  <TD50_Rat_Note>
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+
+>  <TargetSites_Rat_Male>
+no positive results
+
+>  <TargetSites_Rat_Female>
+no positive results
+
+>  <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+>  <TD50_Mouse_mg>
+1.27
+
+>  <TD50_Mouse_mmol>
+3.48031116722237E-03
+
+>  <ActivityScore_CPDBAS_Mouse>
+56
+
+>  <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+>  <TargetSites_Mouse_Male>
+liver
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+>  <TargetSites_Mouse_BothSexes>
+liver
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+>  <ActivityOutcome_CPDBAS_Mouse>
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+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+>  <NTP_TechnicalReport>
+TR 21; final call in CPDB differs due to additional data 
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALDRIN.html
+
+$$$$
+
+
+
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+M  END
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+
+>  <STRUCTURE_Shown>
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+
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+
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+
+>  <STRUCTURE_ChemicalName_IUPAC>
+sodium 4-(dodecan-2-yl)benzenesulfonate
+
+>  <STRUCTURE_SMILES>
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+
+>  <STRUCTURE_Parent_SMILES>
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+
+>  <STRUCTURE_InChI>
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+
+>  <STRUCTURE_InChIKey>
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+
+>  <StudyType>
+Carcinogenicity
+
+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+rat
+
+>  <ActivityScore_CPDBAS_Rat>
+0
+
+>  <TD50_Rat_Note>
+no positive results
+
+>  <TargetSites_Rat_Male>
+no positive results
+
+>  <TargetSites_Rat_Female>
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+
+>  <ActivityOutcome_CPDBAS_Rat>
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+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall>
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+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+>  <Note_CPDBAS>
+structure modified v5b
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALKYLBENZENESULFONATE,%20LINEAR.html
+
+$$$$
+
+
+
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+M  END
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+
+>  <STRUCTURE_TestedForm_DefinedOrganic>
+parent 
+
+>  <STRUCTURE_Shown>
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+
+>  <TestSubstance_ChemicalName>
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+
+>  <TestSubstance_CASRN>
+NOCAS
+
+>  <TestSubstance_Description>
+mixture or formulation
+
+>  <ChemicalNote>
+mixture, C10-16 [70592-80-2], C12-18 [68955-55-5], C12-16 [68439-70-3], C14-18 [68390-99-8], structure shown C-12
+
+>  <STRUCTURE_ChemicalName_IUPAC>
+decyl(dimethyl)amine oxide
+
+>  <STRUCTURE_SMILES>
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+
+>  <STRUCTURE_Parent_SMILES>
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+
+>  <STRUCTURE_InChI>
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+
+>  <STRUCTURE_InChIKey>
+ZRKZFNZPJKEWPC-UHFFFAOYAU
+
+>  <StudyType>
+Carcinogenicity
+
+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+rat
+
+>  <ActivityScore_CPDBAS_Rat>
+0
+
+>  <TD50_Rat_Note>
+no positive results
+
+>  <TargetSites_Rat_Male>
+no positive results
+
+>  <TargetSites_Rat_Female>
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+
+>  <ActivityOutcome_CPDBAS_Rat>
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+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALKYLDIMETHYLAMINE%20OXIDES,%20COMMERCIAL%20GRADE.html
+
+$$$$
+
+
+
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+
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+
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+parent 
+
+>  <STRUCTURE_Shown>
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+
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+
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+
+>  <TestSubstance_Description>
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+
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+
+>  <STRUCTURE_SMILES>
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+
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+
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+
+>  <STRUCTURE_InChIKey>
+POJWUDADGALRAB-BANUENCFCI
+
+>  <StudyType>
+Carcinogenicity
+
+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+rat
+
+>  <ActivityScore_CPDBAS_Rat>
+0
+
+>  <TD50_Rat_Note>
+no positive results
+
+>  <TargetSites_Rat_Male>
+no positive results
+
+>  <TargetSites_Rat_Female>
+no positive results
+
+>  <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLANTOIN.html
+
+$$$$
+
+
+
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+
+$$$$
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+
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+
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+
+$$$$
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+
+
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+
+$$$$
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+
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+>  <ChemicalPage_URL>
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+
+$$$$
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+
+
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+$$$$
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+
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+
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+single chemical compound
+
+>  <ChemicalNote>
+parent [7422-78-8]
+
+>  <STRUCTURE_ChemicalName_IUPAC>
+prop-2-en-1-ylhydrazine hydrochloride
+
+>  <STRUCTURE_SMILES>
+C=CCNN.HCl
+
+>  <STRUCTURE_Parent_SMILES>
+C=CCNN
+
+>  <STRUCTURE_InChI>
+InChI=1/C3H8N2.ClH/c1-2-3-5-4;/h2,5H,1,3-4H2;1H
+
+>  <STRUCTURE_InChIKey>
+PWGPATVPEGLIAN-UHFFFAOYAO
+
+>  <StudyType>
+Carcinogenicity
+
+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+mouse
+
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+34.2
+
+>  <TD50_Mouse_mmol>
+0.315002694101989
+
+>  <ActivityScore_CPDBAS_Mouse>
+34
+
+>  <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+>  <TargetSites_Mouse_Male>
+lung
+
+>  <TargetSites_Mouse_Female>
+lung; vascular system
+
+>  <ActivityOutcome_CPDBAS_Mouse>
+active
+
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+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYLHYDRAZINE.HCl.html
+
+$$$$
+
+
+
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+Aluminum potassium sulfate
+
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+10043-67-1
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+single chemical compound
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+aluminum potassium sulfate
+
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+
+>  <STRUCTURE_InChIKey>
+GRLPQNLYRHEGIJ-MHPHYJPNCZ
+
+>  <StudyType>
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+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+rat; mouse
+
+>  <ActivityScore_CPDBAS_Rat>
+0
+
+>  <TD50_Rat_Note>
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+
+>  <TargetSites_Rat_Male>
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+
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+
+>  <ActivityOutcome_CPDBAS_Rat>
+inactive
+
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+0
+
+>  <TD50_Mouse_Note>
+no positive results
+
+>  <TargetSites_Mouse_Male>
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+
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+
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+
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+inactive
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALUMINUM%20POTASSIUM%20SULFATE.html
+
+$$$$
+
+
+
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+
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+
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+
+>  <STRUCTURE_TestedForm_DefinedOrganic>
+parent 
+
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+
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+
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+81-49-2
+
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+single chemical compound
+
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+1-amino-2,4-dibromo-9,10-anthraquinone
+
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+
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+
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+
+>  <Species>
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+
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+active
+
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+46
+
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+
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+35
+
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+TD50 is harmonic mean of more than one positive test
+
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+
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+kidney; large intestine; liver; urinary bladder
+
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+active
+
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+
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+
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+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
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+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
+
+$$$$
+
+
+
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+17026-81-2
+
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+single chemical compound
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+N-[3-amino-4-(ethyloxy)phenyl]acetamide
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+
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+
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+>  <Species>
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+>  <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
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+
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+
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+
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+
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+
+>  <TargetSites_Mouse_Male>
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+
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+active
+
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+active
+
+>  <NTP_TechnicalReport>
+TR 112
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-4-ETHOXYACETANILIDE.html
+
+$$$$
+
+
+
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+54
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+
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+
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+
+>  <TestSubstance_CASRN>
+6109-97-3
+
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+parent [132-32-1]
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+
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+
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+
+>  <STRUCTURE_InChIKey>
+UUYSTZWIFZYHRM-UHFFFAOYAB
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+>  <Endpoint>
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+
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+
+>  <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+>  <TD50_Rat_mg>
+57.2
+
+>  <TD50_Rat_mmol>
+0.231827387487725
+
+>  <ActivityScore_CPDBAS_Rat>
+32
+
+>  <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+>  <TargetSites_Rat_Male>
+ear Zymbals gland; liver; skin
+
+>  <TargetSites_Rat_Female>
+ear Zymbals gland; liver; uterus
+
+>  <ActivityOutcome_CPDBAS_Rat>
+active
+
+>  <TD50_Mouse_mg>
+38.6
+
+>  <TD50_Mouse_mmol>
+0.156442957290667
+
+>  <ActivityScore_CPDBAS_Mouse>
+37
+
+>  <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+>  <TargetSites_Mouse_Male>
+liver
+
+>  <TargetSites_Mouse_Female>
+liver
+
+>  <ActivityOutcome_CPDBAS_Mouse>
+active
+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+>  <NTP_TechnicalReport>
+TR 93
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE.HCl.html
+
+$$$$
+
+
+
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+M  END
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+20055
+
+>  <DSSTox_CID>
+55
+
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+
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+
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+
+>  <STRUCTURE_ChemicalType>
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+
+>  <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)
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+
+>  <STRUCTURE_InChI>
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+
+>  <STRUCTURE_InChIKey>
+OXEUETBFKVCRNP-UHFFFAOYAV
+
+>  <StudyType>
+Carcinogenicity
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+>  <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
+
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+active
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+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+>  <Note_CPDBAS>
+TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture
+
+>  <NTP_TechnicalReport>
+TR 93
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE%20MIXTURE.html
+
+$$$$
+
+
+
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+>  <DSSTox_RID>
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+
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+56
+
+>  <DSSTox_Generic_SID>
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+
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+>  <STRUCTURE_ChemicalType>
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+
+>  <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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+ 15 16  2  0  0  0  0
+M  END
+>  <DSSTox_RID>
+20057
+
+>  <DSSTox_CID>
+57
+
+>  <DSSTox_Generic_SID>
+20057
+
+>  <DSSTox_FileID>
+58_CPDBAS_v5c
+
+>  <STRUCTURE_Formula>
+C15H11NO2
+
+>  <STRUCTURE_MolecularWeight>
+237.2533
+
+>  <STRUCTURE_ChemicalType>
+defined organic
+
+>  <STRUCTURE_TestedForm_DefinedOrganic>
+parent 
+
+>  <STRUCTURE_Shown>
+tested chemical
+
+>  <TestSubstance_ChemicalName>
+1-Amino-2-methylanthraquinone
+
+>  <TestSubstance_CASRN>
+82-28-0
+
+>  <TestSubstance_Description>
+single chemical compound
+
+>  <ChemicalNote>
+C.I. 60700
+
+>  <STRUCTURE_ChemicalName_IUPAC>
+1-amino-2-methylanthracene-9,10-dione
+
+>  <STRUCTURE_SMILES>
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N
+
+>  <STRUCTURE_Parent_SMILES>
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N
+
+>  <STRUCTURE_InChI>
+InChI=1/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3
+
+>  <STRUCTURE_InChIKey>
+ZLCUIOWQYBYEBG-UHFFFAOYAP
+
+>  <StudyType>
+Carcinogenicity
+
+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+rat; mouse
+
+>  <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
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+
+>  <TD50_Rat_mmol>
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+
+>  <ActivityScore_CPDBAS_Rat>
+32
+
+>  <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+>  <TargetSites_Rat_Male>
+kidney; liver
+
+>  <TargetSites_Rat_Female>
+liver
+
+>  <ActivityOutcome_CPDBAS_Rat>
+active
+
+>  <TD50_Mouse_mg>
+174
+
+>  <TD50_Mouse_mmol>
+0.733393381672668
+
+>  <ActivityScore_CPDBAS_Mouse>
+30
+
+>  <TargetSites_Mouse_Male>
+no positive results
+
+>  <TargetSites_Mouse_Female>
+liver
+
+>  <ActivityOutcome_CPDBAS_Mouse>
+active
+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
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+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+>  <NTP_TechnicalReport>
+TR 111
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-AMINO-2-METHYLANTHRAQUINONE.html
+
+$$$$
+
+
+
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+complex Mg(OH)2
+
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+tested chemical
+
+>  <TestSubstance_ChemicalName>
+2-Amino-5-phenyl-2-oxazolin-4-one + Mg(OH)2 
+
+>  <TestSubstance_CASRN>
+18968-99-5
+
+>  <TestSubstance_Description>
+single chemical compound
+
+>  <ChemicalNote>
+parent [2152-34-3]
+
+>  <STRUCTURE_ChemicalName_IUPAC>
+2-amino-5-phenyl-1,3-oxazol-4(5H)-one - dihydroxymagnesium (1:1)
+
+>  <STRUCTURE_SMILES>
+NC1=NC(C(C2=CC=CC=C2)O1)=O.O[Mg]O
+
+>  <STRUCTURE_Parent_SMILES>
+NC1=NC(C(C2=CC=CC=C2)O1)=O
+
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+InChI=1/C9H8N2O2.Mg.2H2O/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;;;/h1-5,7H,(H2,10,11,12);;2*1H2/q;+2;;/p-2/fC9H8N2O2.Mg.2HO/h10H2;;2*1h/q;m;2*-1/rC9H8N2O2.H2MgO2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;2-1-3/h1-5,7H,(H2,10,11,12);2-3H/f/h10H2;
+
+>  <STRUCTURE_InChIKey>
+JOPOQPCBCUIPFX-VWMXNRJTCY
+
+>  <StudyType>
+Carcinogenicity
+
+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+rat
+
+>  <ActivityScore_CPDBAS_Rat>
+0
+
+>  <TD50_Rat_Note>
+no positive results
+
+>  <TargetSites_Rat_Female>
+no positive results
+
+>  <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-PHENYL-2-OXAZOLIN-4-ONE%20+%20Mg(OH)2.html
+
+$$$$
+
+
+
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+
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+
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+
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+>  <TestSubstance_ChemicalName>
+2-Aminoanthraquinone
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+>  <TestSubstance_CASRN>
+117-79-3
+
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+
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+
+>  <STRUCTURE_InChIKey>
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+TD50; Tumor Target Sites
+
+>  <Species>
+rat; mouse
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+active
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+
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+
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+liver
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+
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+
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+20
+
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+active
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+active
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+>  <NTP_TechnicalReport>
+TR 144
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINOANTHRAQUINONE.html
+
+$$$$
+
+
+
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+o-Aminoazotoluene
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+97-56-3
+
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+2-methyl-4-[(E)-(2-methylphenyl)diazenyl]aniline
+
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+
+>  <STRUCTURE_InChIKey>
+PFRYFZZSECNQOL-WUKNDPDIBU
+
+>  <StudyType>
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+
+>  <Species>
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+>  <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
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+
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+
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+
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+TD50 is harmonic mean of more than one positive test
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+
+>  <TargetSites_Rat_Female>
+liver
+
+>  <ActivityOutcome_CPDBAS_Rat>
+active
+
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+
+>  <TD50_Mouse_Note>
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+
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+no positive results
+
+>  <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/o-AMINOAZOTOLUENE.html
+
+$$$$
+
+
+
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+70
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+>  <STRUCTURE_ChemicalType>
+defined organic
+
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+parent 
+
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+
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+6-Aminocaproic acid
+
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+60-32-2
+
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+single chemical compound
+
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+6-aminohexanoic acid
+
+>  <STRUCTURE_SMILES>
+OC(=O)CCCCCN
+
+>  <STRUCTURE_Parent_SMILES>
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+
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+
+>  <STRUCTURE_InChIKey>
+SLXKOJJOQWFEFD-FZOZFQFYCD
+
+>  <StudyType>
+Carcinogenicity
+
+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+rat
+
+>  <ActivityScore_CPDBAS_Rat>
+0
+
+>  <TD50_Rat_Note>
+no positive results
+
+>  <TargetSites_Rat_Male>
+no positive results
+
+>  <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/6-AMINOCAPROIC%20ACID.html
+
+$$$$
+
+
+
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+
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+4-Aminodiphenyl
+
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+92-67-1
+
+>  <TestSubstance_Description>
+single chemical compound
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+biphenyl-4-amine
+
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+
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+
+>  <STRUCTURE_InChIKey>
+DMVOXQPQNTYEKQ-UHFFFAOYAX
+
+>  <StudyType>
+Carcinogenicity
+
+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
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+
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+active
+
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+
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+1.24097046253924E-02
+
+>  <ActivityScore_CPDBAS_Mouse>
+50
+
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+TD50 is harmonic mean of more than one positive test
+
+>  <TargetSites_Mouse_Male>
+liver; urinary bladder
+
+>  <TargetSites_Mouse_Female>
+liver; urinary bladder
+
+>  <ActivityOutcome_CPDBAS_Mouse>
+active
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+active
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+active
+
+>  <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.html
+
+$$$$
+
+
+
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+active
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+$$$$
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+
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+$$$$
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+
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+60142-96-3
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+
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+
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+
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+
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+54381-16-7
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+single chemical compound
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+parent [7575-35-1]
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+
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+$$$$
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+
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+
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+
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+
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+
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+25.3
+
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+
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+34
+
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+
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+>  <TargetSites_Hamster_Male>
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+
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+
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+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINOTRIAZOLE.html
+
+$$$$
+
+
+
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+ 11 14  1  0  0  0  0
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+
+>  <STRUCTURE_InChIKey>
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+>  <Species>
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+
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+
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+
+$$$$
+
+
+
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+
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+12125-02-9
+
+>  <TestSubstance_Description>
+single chemical compound
+
+>  <STRUCTURE_ChemicalName_IUPAC>
+ammonium chloride
+
+>  <STRUCTURE_SMILES>
+[H][N+]([H])([H])[H].[Cl-]
+
+>  <STRUCTURE_InChI>
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+
+>  <STRUCTURE_InChIKey>
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+>  <StudyType>
+Carcinogenicity
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+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
+mouse
+
+>  <ActivityScore_CPDBAS_Mouse>
+0
+
+>  <TD50_Mouse_Note>
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+
+>  <TargetSites_Mouse_Female>
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+
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+
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+inactive
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMMONIUM%20CHLORIDE.html
+
+$$$$
+
+
+
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+
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+
+>  <STRUCTURE_Shown>
+tested chemical
+
+>  <TestSubstance_ChemicalName>
+Ammonium citrate
+
+>  <TestSubstance_CASRN>
+3012-65-5
+
+>  <TestSubstance_Description>
+single chemical compound
+
+>  <ChemicalNote>
+parent [77-92-9]
+
+>  <STRUCTURE_ChemicalName_IUPAC>
+diammonium 2-(carboxymethyl)-2-hydroxybutanedioate
+
+>  <STRUCTURE_SMILES>
+C(CC([O-])=O)(CC(O)=O)(C([O-])=O)O.[N+].[N+]
+
+>  <STRUCTURE_Parent_SMILES>
+C(CC(O)=O)(CC(O)=O)(C(O)=O)O
+
+>  <STRUCTURE_InChI>
+InChI=1/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3/fC6H6O7.2H4N/h7H;2*1H/q-2;2*+1
+
+>  <STRUCTURE_InChIKey>
+YXVFQADLFFNVDS-JYGIMERMCP
+
+>  <StudyType>
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+
+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
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+
+>  <ActivityScore_CPDBAS_Rat>
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+
+>  <TD50_Rat_Note>
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+
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+
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+
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+inactive
+
+>  <ChemicalPage_URL>
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+
+$$$$
+
+
+
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+
+>  <Species>
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+
+>  <ActivityScore_CPDBAS_Mouse>
+0
+
+>  <TD50_Mouse_Note>
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+
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+
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+
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+
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+inactive
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+inactive
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+multisex inactive
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMMONIUM%20HYDROXIDE.html
+
+$$$$
+
+
+
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+
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+parent 
+
+>  <STRUCTURE_Shown>
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+
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+
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+
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+
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+
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+
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+
+>  <STRUCTURE_InChIKey>
+VIROVYVQCGLCII-BAINRFMOCW
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+
+>  <Endpoint>
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+
+>  <Species>
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+
+>  <TD50_Rat_Note>
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+
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+
+>  <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+>  <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+>  <ChemicalPage_URL>
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+
+$$$$
+
+
+
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+$$$$
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+
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+Ampicillin trihydrate
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+(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate
+
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+
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+
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+
+>  <STRUCTURE_InChIKey>
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+multisex inactive; multispecies inactive
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+
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+TR 318
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMPICILLIN%20TRIHYDRATE.html
+
+$$$$
+
+
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+
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+
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+
+>  <STRUCTURE_InChIKey>
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+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-AMYL-1-NITROSOUREA.html
+
+$$$$
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+
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+
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+http://potency.berkeley.edu/chempages/AMYLOPECTIN%20SULFATE.html
+
+$$$$
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+
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+
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+
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+
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+
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+
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+inactive
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+multisex inactive
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+structure modified v5b
+
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+http://potency.berkeley.edu/chempages/ANHYDROGLUCOCHLORAL.html
+
+$$$$
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+
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+
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+
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+inactive
+
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+0
+
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+
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+
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+
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+inactive
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+inactive
+
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+
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+multisex inactive; multispecies inactive
+
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+TR 104
+
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+
+$$$$
+
+
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+
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+aniline
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+
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+
+$$$$
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+
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+p-Anisidine.HCl
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+>  <ChemicalPage_URL>
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+
+$$$$
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+
+
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+$$$$
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+M  END
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+>  <STRUCTURE_ChemicalType>
+organometallic
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+>  <TestSubstance_ChemicalName>
+Antimony potassium tartrate
+
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+28300-74-5
+
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+single chemical compound
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+dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1~4,7~]tetradecane-3,9-dicarboxylate trihydrate
+
+>  <STRUCTURE_SMILES>
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+
+>  <STRUCTURE_InChI>
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+
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+>  <StudyType>
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+>  <Endpoint>
+TD50; Tumor Target Sites
+
+>  <Species>
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+inactive
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+>  <ChemicalPage_URL>
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+
+$$$$
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+
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+M  END
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+
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+parent 
+
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+
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+
+>  <STRUCTURE_InChIKey>
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+>  <StudyType>
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+>  <Species>
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+TD50 is harmonic mean of more than one positive test
+
+>  <TargetSites_Rat_BothSexes>
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+
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+active
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+active
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+multispecies active
+
+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ARAMITE.html
+
+$$$$
+
+
+
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+
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+>  <STRUCTURE_ChemicalType>
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+
+>  <STRUCTURE_Shown>
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+>  <TestSubstance_ChemicalName>
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+
+>  <TestSubstance_Description>
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+parent [63-75-2]
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+
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+>  <STRUCTURE_InChIKey>
+LQSWCSYIDIBGRR-UHFFFAOYAO
+
+>  <StudyType>
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+>  <Endpoint>
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+
+>  <Species>
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+
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+>  <TargetSites_Mouse_Male>
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+active
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+multisite active; multisex active
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+>  <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ARECOLINE.HCl.html
+
+$$$$
+
+
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+ 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
+"CC(=O)C(C)(C)C",8.69E-01
+"ClC(C(Cl)Cl)(Cl)Cl",3.72E-02
+"CC1(C)NC(=O)NC1=O",1.29E+02
+"CCC(O)(C)CC",6.58E+00
+"C#CC(O)(C)CC",1.24E+01
+"C1CCCC(C#C)(O)C1",2.06E+00
+"CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",2.81E-02
+"OCC(C)C",1.93E+01
+"CC(Cl)CCl",1.12E+00
+"NCC(N)C",1.36E+01
+"CC(O)CC",4.95E+01
+"CCC(=O)C",4.47E+01
+"OC(C)CN",3.36E+01
+"ClC(CCl)Cl",6.12E-01
+"ClC(=CCl)Cl",3.36E-01
+"CC(=O)OC",4.82E+00
+"ClC(C(Cl)Cl)Cl",1.21E-01
+"C1(C)(C)CCCC(C)=C1C=CC(C)=O",2.65E-02
+"ClC1=C(O)C(Cl)=CC(=C1)C(C2=CC(Cl)=C(O)C(=C2)Cl)(C)C",3.63E-03
+"C(C1C=CC(=CC=1)O)(CC)(C)C",1.58E-02
+"C1CC(CCC1(N)C)C(C)(N)C",3.83E-01
+"ClC(Cl)C1=C(Cl)C=CC=C1Cl",4.22E-03
+"C1=CC=C2C=CC=C3C2=C1CC3",1.12E-02
+"CC1=CNC2=C1C=CC=C2",6.74E-02
+"O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1",1.32E-05
+"O=C2C1=NC3=C(C=C(C)C(C)=C3)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(N2)=O",
+"C1=CC=CC=C1OC(=O)C2=CC=CC=C2C(=O)OC3=CC=CC=C3",2.51E-04
+"O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3",
+"CCOC(=O)C1=CC=CC=C1C(=O)OCC",1.43E-01
+"C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC",3.5900E-03
+"CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br",
+"O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC",2.02E-04
+"C1=CC=CC=C1NC(=O)C2=C(O)C=CC=C2",1.85E-02
+"Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl",3.45E-04
+"OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl",9.12E-04
+"OC1=C(C=C(C=C1Cl)Cl)Cl",2.48E-02
+"OC1=CC(C(F)(F)F)=C([N+]([O-])=O)C=C1",4.41E-02
+"C1(N)=CC=CC=C1C(=O)N",2.90E+00
+"OC1=C([N+]([O-])=O)C=CC=C1",1.15E+00
+"OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-]",2.23E-03
+"O=CC1=CC=CC=C1O",1.88E-02
+"OC1=CC=CC2=CC=CC=C12",3.21E-02
+"OC1=C(C=CC=C1)C2=CC=CC=C2",3.61E-02
+"C12C(=O)C3=C(OC=1C=CC=C2)C=CC=C3",
+"BrC1=C(O)C(C=O)=CC(Br)=C1",3.04E-03
+"C1=C2C(=CC=C1)C=CC=C2",4.79E-02
+"N1=CC=CC2=C1C=CC=C2",6.02E-01
+"CCN(CC)C1CCCCC1",1.38E-01
+"CCN(CC)C1=CC=CC=C1",1.10E-01
+"OCCN(CC)C1=CC(C)=CC=C1",2.95E-01
+"C1CCCCC1C2CCCCC2",
+"C1=CC=CC=C1C(=O)CC(=O)C",6.78E-03
+"C1=CC(N)=CC=C1C(=O)OCC",2.16E-01
+"O1COC2=CC=C(/C=C/C=C/C(=O)N3CCCCC3)C=C12",2.75E-02
+"C1(C=O)=C(O)C=C(O)C=C1",9.50E-02
+"CC1=C(C)C=CC=C1",1.54E-01
+"OC1=C(C)C=CC=C1",1.29E-01
+"ClC1=C(C=CC=C1)Cl",6.40E-02
+"NC1=C(Cl)C=CC=C1",4.50E-02
+"CC1=C(F)C=CC=C1",1.76E-01
+"OC1=CC=CC=C1Cl",8.87E-02
+"CC1=C(C=CC(=C1)C)C",6.42E-02
+"CC1=CC(Cl)=C(Cl)C=C1",1.81E-02
+"NC1=CC(Cl)=C(Cl)C=C1",4.67E-02
+"C=C(C)C(=O)OCC=C",7.85E-03
+"BrCC(Br)CO",3.26E-01
+"CC(C=O)CC",1.16E-01
+"ClCC(Cl)CCl",3.91E-01
+"CCC(=O)CC",1.79E+01
+"CCC(C)=NO",9.68E+00
+"OCCN(C(C)C)C(C)C",1.38E+00
+"NC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1",8.08E-02
+"OC1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O",1.15E-03
+"C[N+](C1=CC=CC=C1)(C)C.[I-]",9.24E-01
+"C(C1=CC=C(O)C=C1)(C)(C)C",3.43E-02
+"C1=CC=CC=C1C(C)C",5.26E-02
+"C1=CC=CC=C1C(=O)C",1.35E+00
+"O=[N+](C1=CC=CC=C1)[O-]",9.67E-01
+"C1=C(C(=O)C)C=C(N)C=C1",2.83E+00
+"CC1=CC([N+](=O)[O-])=CC=C1",1.87E-01
+"CN(C)C1=CC=C(C)C=C1",3.62E-01
+"O=[N+](C1=CC=C(C=C1)N)[O-]",9.05E-01
+"OC1=CC=C([N+](=O)[O-])C=C1",3.22E-01
+"CN(C)C1=CC=C(C=O)C=C1",3.06E-01
+"[O-][N+](=O)C1=CC=C([N+]([O-])=O)C=C1",4.22E-03
+"CCN(CCO)CC",1.52E+01
+"CCC1=CC=CC=C1",9.89E-02
+"NCC1=CC=CC=C1",9.52E-01
+"O=CC1=CC=CC=C1",9.30E-02
+"C1=CC=C(NC)C=C1",9.33E-01
+"ON=C1CCCCC1",1.84E+00
+"N1=C(C#N)C=CC=C1",6.97E+00
+"N1=C(CC)C=CC=C1",3.86E+00
+"CC1(C)OCC(CO)O1",1.26E+02
+"C1N2CN3CN(C2)CN1C3",3.55E+02
+"C1=CC=CC=C1OC2=CC=CC=C2",2.35E-02
+"CCNC1=CC(C)=CC=C1",3.66E-01
+"CCCN(CCC)CCC",3.55E-01
+"OCCN(CCO)CCO",7.91E+01
+"C1=CC=CC=C1CCC(C)(C)O",4.04E-01
+"C1=CC(C)=CC=C1SSC2=CC=C(C)C=C2",
+"OCCN1CCNCC1",4.92E+01
+"CN(C)CC1=CC=CC=C1",2.80E-01
+"C1(=CC=C(C=C1)O)NC(C)=O",5.39E+00
+"NC1=CC=C(CCCC)C=C1",6.80E-02
+"CCCCCCCCCC1=CC=C(O)C=C1",6.35E-04
+"NC1=CC=C(CCCCCCCCCCCC)C=C1",
+"CCC(CCCC)CO",2.17E-01
+"ClC1=CC=C(C=O)C=C1",1.56E-02
+"N1=C(C)C=CC(CC)=C1",6.69E-01
+"CC(=O)CCCN(CC)CC",2.14E+00
+"CCOC(=O)CC(=O)OCC",9.18E-02
+"OC1=C(C)C=C(C)C=C1",1.36E-01
+"CCCCOC(=O)C=CC(=O)OCCCC",2.76E-03
+"CCCCOC(=O)CCCCC(=O)OCCCC",1.41E-02
+"NC1=CC=C(Br)C=C1",2.76E-01
+"CC1=CC=C(C)C=C1",8.35E-02
+"OC1=CC=C(C)C=C1",1.53E-01
+"NC1=CC=C(C=C1)Cl",2.46E-01
+"OC1=CC=C(Cl)C=C1",4.75E-02
+"NC1=CC=C(C)C=C1",1.49E+00
+"C=CC(=O)OCC(C)C",1.64E-02
+"BrCCC",5.47E-01
+"C=CC=O",3.03E-04
+"ClCCCl",1.37E+00
+"ClCCO",6.67E-01
+"CCCN",5.21E+00
+"CCC#N",2.76E+01
+"ClCC#N",1.78E-02
+"NCCN",3.66E+00
+"C=CCO",5.51E-03
+"C(O)C#C",2.64E-02
+"CC=NO",1.29E+00
+"C[C@](CC(O)C)(C)O",9.05E+01
+"CC(C)(C)CC(C)(C)N",1.90E-01
+"CC(C)(C)SC(C)(C)C",1.99E-01
+"CCCC(=O)C",1.44E+01
+"CC(=O)CC(C)C",5.21E+00
+"CC(C)OC(C)C",7.69E+00
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+"N1=CC=C(C)C=C1",4.33E+00
+"ClC1=CC=CC=C1",1.50E-01
+"C1CCCCC1O",7.03E+00
+"O=C1CCCCC1",6.33E+00
+"OC1=CC=CC=C1",3.47E-01
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+"CN1CCNCC1",2.30E+01
+"N1=C(C)C=CC=C1",9.63E+00
+"N1CC(C)NCC1",2.24E+01
+"CC(=O)OCCC",5.87E-01
+"BrCCCBr",1.04E-02
+"BrCCCC",2.68E-01
+"CCCCN",3.66E+00
+"C=CCC#N",2.71E+00
+"NCCCN",1.61E+01
+"N#CCC#N",8.48E-03
+"COCCN",6.98E+00
+"CCNCC",1.17E+01
+"N1C=CC=C1",3.13E+00
+"C1CCCO1",3.00E+01
+"C1=COC=C1",8.96E-01
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+"CCOC(=O)CCCCCCCCC(=O)OCC",1.05E-02
+"CCCCCC(=O)C",1.15E+00
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+"N1=CC=CC=C1",1.26E+00
+"C1OCOCO1",6.61E+01
+"O=C(CC/C=C(C)/C)C",6.79E-01
+"CC(=O)CCCCCC",2.81E-01
+"CC(=O)OCCOCC",3.19E-01
+"BrCCCCCC",2.09E-02
+"CCCCCCN",5.59E-01
+"CCCCCCO",9.56E-01
+"OCCNCCO",4.48E+01
+"OCCOCCO",7.09E+02
+"CCCSCCC",1.84E-01
+"CCCCCCCN",1.89E-01
+"N#CCCCCC#N",1.79E+01
+"CCCCCCCO",2.97E-01
+"BrCCCCCCCC",4.34E-03
+"CCCCCCCCN",4.02E-02
+"CCCCCCCCO",1.04E-01
+"CCOCCOCCO",1.98E+02
+"CCCCCCCCC(=O)O",6.57E-01
+"CCCCCCCCCC(=O)C",8.81E-03
+"CCCCCCCCCN",1.50E-02
+"OCCOCCOCCO",4.59E+02
+"CCCCCCCCCCO",1.52E-02
+"CCCCCCCCCCCCCO",
+"CC(C)OC1=CC=CC=C1OC(=O)NC",4.21E-02
+"CC(O)(C)C#C",3.91E+01
+"C(Cl)(Cl)(Cl)CO",2.00E+00
+"OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl",1.67E-03
+"C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3",2.66E-03
+"S(=O)(C)C1=CC=C(OP(=S)(OCC)OCC)C=C1",1.40E-01
+"CC(C=NOC(=O)NC)(SC)C",4.52E-03
+"O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC",
+"CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC",
+"C1=CC=CC(O)=C1C(=O)OC2=CC=CC=C2",5.51E-03
+"C1=CC=CC(O)=C1C(=O)OCC",1.22E-01
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+"C1=C(C(=O)C)C(Cl)=C(Cl)C(Cl)=C1",8.95E-03
+"C1(OC)=C(OC)C(OC)=CC=C1C(=O)C",9.47E-01
+"CCOC(=O)C(Cl)C(=O)OCC",4.88E-03
+"CCNCC1=CC=CC=C1",4.22E-01
+"ClC1=CC=CC=[N+]1C.[I-]",7.79E-01
+"C1=CC(Br)=CC=C1C(=O)C2=CC=CN=C2",7.78E-02
+"C1=CC=CC=C1C(=O)C2=CC=NC=C2",5.62E-01
+"CC1(C)CCC(C)(C)O1",1.31E+00
+"N1=C([N+]([O-])=O)C(O)=CC=C1",1.19E+00
+"C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl",1.85E-02
+"NC1=CC=C(CCCCCCCC)C=C1",5.84E-04
+"CSC(C)=NOC(=O)NC",1.30E-02
+"N1=C(O)C=CC=C1Cl",1.65E+00
+"NC1=NN=C(C)C(C)=N1",7.67E+00
+"C1=CC([N+]([O-])=O)=CC([N+](=O)[O-])=C1OC2=CC=C(Br)C=C2",
+"O=CC1=CC=C(N(CC)CC)C=C1O",2.77E-02
+"N1=C(C)C=CC=C1Cl",1.82E+00
+"C#CC(CCC(C)C)(C)O",3.49E-01
+"CC1=C(C)OC(C)=N1",4.04E+00
+"CC(=O)C(C)CN(C)C",6.58E-02
+"C1=CC([N+](=O)[O-])=CC=C1OC2=CC(C)=C(Cl)C=C2",
+"C1=CC=C(Br)C=C1C(=O)N",4.63E-01
+"O=C(C(=NOC(=O)NC)SC)N(C)C",3.09E-02
+"NC1=C(C(C)C)C=CC=C1C(C)C",8.63E-02
+"[Na+].[N-]=[N+]=[N-]",8.40E-02
+"C[N+](C1=CC=CC=C1)(C)C.[O-]S(=O)(=O)OC",1.00E+00
+"ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl",
+"CC(C)(O)C(F)(C(F)F)F",3.64E+00
+"CCC(N)C",3.76E+00
+"COCCCNCC1=CC(OC)=C(OC)C(OC)=C1",5.05E-01
+"BrCC1OCCCC1",1.15E+00
+"NC1=CC=C(CCCCCCCCCC)C=C1",2.66E-04
+"NC1=CC=C(OCCCCCC)C=C1",1.56E-02
+"C1([N+](=O)[O-])=CC(Cl)=CC=C1C(=O)OC",1.28E-01
+"C1(C=O)=C([N+](=O)[O-])C=CC(O)=C1",2.51E-01
+"O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N",1.21E-05
+"C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl",4.09E-05
+"CCSCCCCSCC",3.40E-02
+"CCCCCCCCOC1=CC=CC=C1NC(=O)C",1.71E-03
+"C1=CC(C(C)(C)C)=CC=C1C(=O)N",1.80E-01
+"CSCCCCCCSC",5.66E-02
+"CC(O)C#C",1.67E-01
+"C1(C)=C(C)C=CC=C1OP(=O)(OC2=C(C)C(C)=CC=C2)OC3=C(C)C(C)=CC=C3",
+"C1C(=CC=C[N+]=1CC2C=CC=CC=2)S(=O)(=O)[O-]",9.67E+00
+"C1=CC(C(C)(C)C)=CC=C1OC2=CC=CC(C=O)=C2",1.45E-03
+"O=C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)[C@H](C1=CC=C(OC(F)F)C=C1)[C@H](C)C",4.21E-07
+"ClC1=CC=CC(Cl)=C1OP(=O)(OC2=C(Cl)C=CC=C2Cl)OC3=C(Cl)C=CC=C3Cl",
+"C1=C(C=O)C=CC=C1OC2=CC(Cl)=C(Cl)C=C2",1.12E-03
+"[Na+].O.O.[O-]C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C2=CC=CC=C12",1.45E-02
+"CC(C)(C)C1=CC=C(C=C)C=C1",3.06E-03
+"O=P(OCC)(SCCSCC)OCC",6.19E-02
+"ClCC1=CC(C=C)=CC=C1",2.03E-03
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
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+  1  2  1  0  0  0  0
+  2  3  2  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 17 19  0  0  0  0  0  0  0  0  1 V2000
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+ 14 15  1  0  0  0  0
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+ 15 17  2  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 18 19  0  0  0  0  0  0  0  0  2 V2000
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+M  CHG  2  16   1  17  -1
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+  6  6  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
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+
+
+ 13 13  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+  3  0  0  0  0  0  0  0  0  0  2 V2000
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+M  CHG  3   1  -1   2   2   3  -1
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
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+
+
+  6  4  0  0  0  0  0  0  0  0  2 V2000
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+M  CHG  3   4  -1   5  -1   6   2
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+  0  0  0  0  0  0  0  0  0  0  1 V2000
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
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+
+
+ 21 22  0  0  0  0  0  0  0  0  1 V2000
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+ 19 20  1  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+  4  3  0  0  0  0  0  0  0  0  1 V2000
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+  3  4  1  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
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+
+
+  5  4  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
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+
+
+ 21 22  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
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+
+
+ 11 12  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+$$$$
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+$$$$
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
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+
+
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
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+M  END
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+M  CHG  2   1  -1   2   1
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
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+
+
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
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+
+
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
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+
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+  2  1  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
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+
+
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
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+
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+ 18 20  0  0  0  0  0  0  0  0  1 V2000
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+ 17 18  1  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
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+
+
+  5  4  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
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+
+
+ 10 10  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
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+
+
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
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+
+
+ 13 13  0  0  0  0  0  0  0  0  1 V2000
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+ 10 11  1  0  0  0  0
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+ 11 13  1  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+ 15  6  0  0  0  0  0  0  0  0  3 V2000
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+M  CHG  8   1   2   2  -1   6  -1  10  -1  11  -1  12   2  13  -1  14  -1
+M  CHG  1  15   2
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
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+
+
+ 20 20  0  0  0  0  0  0  0  0  1 V2000
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+ 19 20  1  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+ 33 35  0  0  1  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+  5  4  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+  7  6  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+  3  2  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
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+
+
+ 15 15  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+  9  9  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
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+
+
+ 23 25  0  0  0  0  0  0  0  0  1 V2000
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+ 18 19  1  0  0  0  0
+ 19 20  2  0  0  0  0
+ 20 21  1  0  0  0  0
+ 21 22  2  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+  4  2  0  0  0  0  0  0  0  0  2 V2000
+    2.3030   -0.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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+M  CHG  2   3  -1   4   1
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+ 17 18  0  0  0  0  0  0  0  0  2 V2000
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+ 15 16  2  0  0  0  0
+ 15 17  1  0  0  0  0
+M  CHG  2   1   1   2  -1
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 16 17  0  0  0  0  0  0  0  0  2 V2000
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+M  CHG  2   1  -1   2   1
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 15 17  0  0  0  0  0  0  0  0  2 V2000
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+M  CHG  2   2   1  15  -1
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+ 12 11  0  0  0  0  0  0  0  0  1 V2000
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+ 11 12  2  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 12 11  0  0  0  0  0  0  0  0  1 V2000
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+ 11 12  2  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 11 10  0  0  0  0  0  0  0  0  1 V2000
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+ 10 11  2  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+ 10  9  0  0  0  0  0  0  0  0  1 V2000
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+  9 10  2  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 11 11  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+ 10  9  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+
+$$$$
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+
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+$$$$
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+
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+$$$$
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+M  END
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+M  CHG  2   6   1   7  -1
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
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+M  END
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+$$$$
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+M  END
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+M  END
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+$$$$
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
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+ 22 23  1  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+ 11 11  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+ 24 24  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+ 25 26  0  0  0  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
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+ 23 24  1  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+$$$$
+
+
+
+ 43 47  0  0  1  0  0  0  0  0  1 V2000
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+$$$$
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+M  END
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+$$$$
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+M  END
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+M  END
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+M  END
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+M  END
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+M  END
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+M  END
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+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
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+    7.3120   -3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    5.9804   -3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3316    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000   -2.3044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  2  0  0  0  0
+  2  3  1  0  0  0  0
+  2 14  1  0  0  0  0
+  3  4  1  0  0  0  0
+  3 12  1  0  0  0  0
+  4  5  1  0  0  0  0
+  5  6  1  0  0  0  0
+  6  7  2  0  0  0  0
+  6 11  1  0  0  0  0
+  7  8  1  0  0  0  0
+  8  9  2  0  0  0  0
+  9 10  1  0  0  0  0
+ 10 11  2  0  0  0  0
+ 12 13  2  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+  6  6  0  0  0  0  0  0  0  0  1 V2000
+    2.2694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.2694   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.9376   -1.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000   -2.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+    0.3409   -3.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    0.9376    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  1  6  1  0  0  0  0
+  2  3  1  0  0  0  0
+  3  4  1  0  0  0  0
+  3  6  1  0  0  0  0
+  4  5  2  0  0  0  0
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+active
+
+$$$$
+
+
+
+  6  4  0  0  0  0  0  0  0  0  2 V2000
+    2.6600   -2.6600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6600   -1.3320    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
+    1.3280   -1.3320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6600    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
+    3.9880   -1.3320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0000   -1.3320    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
+  1  2  1  0  0  0  0
+  2  3  1  0  0  0  0
+  2  4  1  0  0  0  0
+  2  5  1  0  0  0  0
+M  CHG  2   2  -1   6   1
+M  END
+>  <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
diff --git a/test/data/hamster_carcinogenicity.xls b/test/data/hamster_carcinogenicity.xls
new file mode 100644
index 0000000..680c30e
Binary files /dev/null and b/test/data/hamster_carcinogenicity.xls 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
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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
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diff --git a/test/data/multi_cell_call.csv b/test/data/multi_cell_call.csv
new file mode 100644
index 0000000..a4f4762
--- /dev/null
+++ b/test/data/multi_cell_call.csv
@@ -0,0 +1,1067 @@
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+CN(C)[C@@H]2/C=C\CC[C@@]2(c1ccccc1)C(=O)OCC.OC(=O)\C=C\C(O)=O, 0
+NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl, 0
+C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl, 0
+O=NN(CCCCC)CCCCC, 1
+OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4, 0
+O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O, 1
+NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O, 0
+C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl, 0
+O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O, 0
+CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3, 0
+N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3, 0
+Cl.CC(C)(C)NCC(O)CO/C1=C/N(C)C(=O)c2ccccc12, 0
+S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC, 0
+N#CC(C1=CC=CC=C1)C2=CC=CC=C2, 0
+[Sn+2].[Cl-].[Cl-], 0
+[Na+].[Na+].OC(=O)[C@]5(C)C[C@H]6/C7=C/C(=O)[C@H]4[C@@](C)(CC[C@@H]3[C@]4(C)CC[C@H](OC2O[C@H](C([O-])=O)[C@@H](O)[C@H](O)[C@H]2O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C3(C)C)[C@]7(C)CC[C@@]6(C)CC5, 0
+O=[Ti]=O, 0
+C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](\CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=CC=C5.[Na+], 1
+C(C(=O)[O-])(O[Ti](OC(C(=O)[O-])=O)=O)=O.[K+].[K+], 0
+Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O, 0
+O=C(OC1=CC=CC=C1)OC2=CC=CC=C2, 0
+[Ti+2](C1=CC=CC1)C2(=CC=CC2).[Cl-].[Cl-], 0
+C(/C1=C(C=C(C=C1)O)S(=O)(=O)[O-])(C2=CC=C(C=C2)N(CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)=C4/C=C/C(C=C4)=[N+](\CC5=CC(=CC=C5)S(=O)(=O)[O-])CC.[Na+].[Na+], 0
+Cl.O=C(c2cn(C)c1ccccc12)[C@H]3CC=4N\C=N/C=4CC3, 0
+O1C2=C(C=CC=C2)OC3=CC=CC=C13, 0
+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O, 1
+C1(=C(C)C2OC(CCC=2C(=C1OC(=O)C)C)(CCCC(CCCC(CCCC(C)C)C)C)C)C, 0
+CC1=CC(C4=CC(C)=C(/N=N/C5=CC=C(OS(=O)(C6=CC=C(C)C=C6)=O)C=C5)C=C4)=CC=C1/N=N/C2=C(O)C=CC3=CC(S(=O)([O-])=O)=CC(S(=O)([O-])=O)=C23.[Na+].[Na+], 1
+N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+], 1
diff --git a/test/data/multicolumn.csv b/test/data/multicolumn.csv
new file mode 100644
index 0000000..2fa9a1c
--- /dev/null
+++ b/test/data/multicolumn.csv
@@ -0,0 +1,5 @@
+SMILES, Hamster Carcinogenicity, numeric feature, classification, mixed, string
+c1ccccc1NN                                   , 1, 1, true , true , "test"
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O         , 1, 2, false, 7.5  , "test"
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1, 1, 3, true , 5    , "test"
+C1(N=CNN=1)N                                 , 0, 4, false, false, "test"
diff --git a/test/feature.rb b/test/feature.rb
index c389e8f..1308e77 100644
--- a/test/feature.rb
+++ b/test/feature.rb
@@ -1,8 +1,6 @@
-$LOAD_PATH << File.expand_path( File.dirname(__FILE__) + '/../lib' )
-require 'rubygems'
-require 'opentox-ruby-minimal'
 require 'test/unit'
-#require 'validate-owl'
+$LOAD_PATH << File.join(File.dirname(__FILE__),'..','lib')
+require File.join File.dirname(__FILE__),'..','lib','opentox-client.rb'
 
 class FeatureTest < Test::Unit::TestCase
 
@@ -18,7 +16,7 @@ class FeatureTest < Test::Unit::TestCase
   def test_feature
     @features.each do |uri|
       f = OpenTox::Feature.new(uri)
-      assert_equal RDF::OT.Feature, f.metadata[RDF.type]
+      assert_equal RDF::OT1.Feature, f.metadata[RDF.type]
     end
   end
 
diff --git a/test/rest.rb b/test/rest.rb
index 1000b4e..bb91b68 100644
--- a/test/rest.rb
+++ b/test/rest.rb
@@ -1,19 +1,15 @@
-$LOAD_PATH << File.expand_path( File.dirname(__FILE__) + '/../lib' )
-require 'rubygems'
-require 'opentox-ruby-minimal.rb'
 require 'test/unit'
+$LOAD_PATH << File.join(File.dirname(__FILE__),'..','lib')
+require File.join File.dirname(__FILE__),'..','lib','opentox-client.rb'
 
 class RestTest < Test::Unit::TestCase
 
   def test_post_get_delete
-    uristring = "http://ot-dev.in-silico.ch/dataset" 
-    uri = uristring
+    uri = "http://ot-dev.in-silico.ch/dataset" 
     dataset_service = OpenTox::Dataset.new uri
-    assert_match /#{uristring}/, dataset_service.get
-    dataset_uri = dataset_service.post 
-    assert_match /#{uristring}/, dataset_uri.to_s
-    dataset = OpenTox::Dataset.new dataset_uri
-    assert_equal dataset_uri, dataset.uri
+    assert_match /#{uri}/, dataset_service.get
+    dataset = dataset_service.post 
+    assert_match /#{uri}/, dataset.uri.to_s
     metadata =  dataset.metadata
     assert_equal RDF::OT.Dataset, metadata[RDF.type]
     assert_equal dataset.uri, metadata[RDF::XSD.anyURI]
diff --git a/test/ruby-api.rb b/test/ruby-api.rb
index be828fb..0c9386b 100644
--- a/test/ruby-api.rb
+++ b/test/ruby-api.rb
@@ -1,17 +1,34 @@
-$LOAD_PATH << File.expand_path( File.dirname(__FILE__) + '/../lib' )
-require 'rubygems'
-require 'opentox-ruby-minimal.rb'
 require 'test/unit'
+$LOAD_PATH << File.join(File.dirname(__FILE__),'..','lib')
+require File.join File.dirname(__FILE__),'..','lib','opentox-client.rb'
 
 class RubyAPITest < Test::Unit::TestCase
 
+  def test_all
+    datasets = OpenTox::Dataset.all "http://ot-dev.in-silico.ch/dataset"
+    assert_equal OpenTox::Dataset, datasets.first.class
+    assert_equal RDF::OT.Dataset, datasets.last.metadata[RDF.type]
+  end
+=begin
+
   def test_create
-    d = OpenTox::Dataset.create "http://ot-dev.in-silico.ch/dataset"#, {RDF::DC.title => "test dataset"}
+    d = OpenTox::Dataset.create "http://ot-dev.in-silico.ch/dataset"
+    puts d.inspect
     assert_equal OpenTox::Dataset, d.class
     assert_equal RDF::OT.Dataset, d.metadata[RDF.type]
+    d.delete
   end
 
   def test_save
+    d = OpenTox::Dataset.create "http://ot-dev.in-silico.ch/dataset"
+    d.metadata
+    d.metadata[RDF::DC.title] = "test"
+    d.save
+    # TODO: save does not work with datasets
+    #puts d.response.code.inspect
+    #assert_equal "test", d.metadata[RDF::DC.title] # should reload metadata
+    d.delete
   end
+=end
 
 end
diff --git a/test/task.rb b/test/task.rb
new file mode 100644
index 0000000..1f0c9c2
--- /dev/null
+++ b/test/task.rb
@@ -0,0 +1,34 @@
+require 'test/unit'
+$LOAD_PATH << File.join(File.dirname(__FILE__),'..','lib')
+require File.join File.dirname(__FILE__),'..','lib','opentox-client.rb'
+#require "./validate-owl.rb"
+#
+TASK_SERVICE_URI = "http://ot-dev.in-silico.ch/task"
+
+class TaskTest < Test::Unit::TestCase
+
+  def setup
+  end
+
+  def teardown
+  end
+
+  def test_create_and_complete
+    task = OpenTox::Task.create TASK_SERVICE_URI
+    assert_equal "Running", task.status
+    task.completed "http://test.org"
+    assert_equal "Completed", task.status
+    assert_equal "http://test.org", task.result_uri
+  end
+
+
+  def test_rdf
+    task = OpenTox::Task.all(TASK_SERVICE_URI).last
+    assert_equal OpenTox::Task, task.class
+    #validate_owl(task.uri)
+    #puts task.uri
+  end
+=begin
+=end
+
+end
-- 
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