summaryrefslogtreecommitdiff
path: root/test
diff options
context:
space:
mode:
Diffstat (limited to 'test')
-rw-r--r--test/compound.rb93
-rw-r--r--test/data/CPDBAS_v5c_1547_29Apr2008part.sdf13553
-rw-r--r--test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv436
-rw-r--r--test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv568
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv87
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv978
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv1120
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv1113
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv850
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv829
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv1198
-rw-r--r--test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv1505
-rw-r--r--test/data/EPAFHM.csv618
-rw-r--r--test/data/EPAFHM.medi.csv100
-rw-r--r--test/data/EPAFHM.mini.csv22
-rw-r--r--test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv581
-rw-r--r--test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv1217
-rw-r--r--test/data/ISSCAN-multi.csv59
-rw-r--r--test/data/LOAEL_log_mg_corrected_smiles.csv568
-rw-r--r--test/data/LOAEL_log_mmol_corrected_smiles.csv568
-rw-r--r--test/data/acetaldehyde.sdf14
-rw-r--r--test/data/boiling_points.ext.sdf11460
-rw-r--r--test/data/cpdb_100.csv101
-rw-r--r--test/data/hamster_carcinogenicity.csv86
-rw-r--r--test/data/hamster_carcinogenicity.mini.bool_float.csv11
-rw-r--r--test/data/hamster_carcinogenicity.mini.bool_int.csv11
-rw-r--r--test/data/hamster_carcinogenicity.mini.bool_string.csv11
-rw-r--r--test/data/hamster_carcinogenicity.mini.csv11
-rw-r--r--test/data/hamster_carcinogenicity.ntriples618
-rw-r--r--test/data/hamster_carcinogenicity.sdf2805
-rw-r--r--test/data/hamster_carcinogenicity.xlsbin0 -> 12288 bytes
-rw-r--r--test/data/hamster_carcinogenicity.yaml352
-rw-r--r--test/data/hamster_carcinogenicity_with_errors.csv88
-rw-r--r--test/data/kazius.csv4070
-rw-r--r--test/data/multi_cell_call.csv1067
-rw-r--r--test/data/multi_cell_call_no_dup.csv1057
-rw-r--r--test/data/multicolumn.csv8
-rw-r--r--test/data/rat_feature_dataset.csv1179
-rw-r--r--test/data/wrong_dataset.csv8
-rw-r--r--test/dataset-long.rb116
-rw-r--r--test/dataset.rb199
-rw-r--r--test/error.rb24
-rw-r--r--test/feature.rb65
-rw-r--r--test/setup.rb6
44 files changed, 49430 insertions, 0 deletions
diff --git a/test/compound.rb b/test/compound.rb
new file mode 100644
index 0000000..7bbba58
--- /dev/null
+++ b/test/compound.rb
@@ -0,0 +1,93 @@
+require_relative "setup.rb"
+
+class CompoundTest < MiniTest::Test
+
+ def test_0_compound_from_smiles
+ c = OpenTox::Compound.from_smiles "F[B-](F)(F)F.[Na+]"
+ assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.inchi
+ assert_equal "[B-](F)(F)(F)F.[Na+]", c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel. Please install OpenBabel version 2.3.2 or higher." # seems to be fixed in 2.3.2
+ end
+
+ def test_1_compound_from_smiles
+ c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
+ assert_equal "InChI=1S/C6H9NO/c1-5(4-7)3-6(2)8/h5H,3H2,1-2H3", c.inchi
+ assert_equal "CC(CC(=O)C)C#N", c.smiles
+ end
+
+ def test_2_compound_from_smiles
+ c = OpenTox::Compound.from_smiles "N#[N+]C1=CC=CC=C1.F[B-](F)(F)F"
+ assert_equal "InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1", c.inchi
+ assert_equal "c1ccc(cc1)[N+]#N.[B-](F)(F)(F)F", c.smiles
+ end
+
+ def test_compound_from_name
+ c = OpenTox::Compound.from_name "Benzene"
+ assert_equal "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H", c.inchi
+ assert_equal "c1ccccc1", c.smiles
+ end
+
+ def test_compound_from_inchi
+ c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+ assert_equal "c1ccccc1", c.smiles
+ end
+
+ def test_sdf_import
+ c = OpenTox::Compound.from_sdf File.read(File.join DATA_DIR, "acetaldehyde.sdf")
+ assert_equal "InChI=1S/C2H4O/c1-2-3/h2H,1H3", c.inchi
+ assert_equal "CC=O", c.smiles
+ assert c.names.include? "Acetylaldehyde"
+ end
+
+ def test_sdf_export
+ c = OpenTox::Compound.from_smiles "CC=O"
+ assert_match /7 6 0 0 0 0 0 0 0 0999 V2000/, c.sdf
+ end
+
+ def test_compound_image
+ c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+ testbild = "/tmp/testbild.png"
+ File.open(testbild, "w"){|f| f.puts c.png}
+ assert_match "image/png", `file -b --mime-type /tmp/testbild.png`
+ File.unlink(testbild)
+ end
+
+ # OpenBabel segfaults randomly during inchikey calculation
+ def test_inchikey
+ c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+ assert_equal "UHOVQNZJYSORNB-UHFFFAOYSA-N", c.inchikey
+ end
+
+ def test_cid
+ c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+ assert_equal "241", c.cid
+ end
+
+ def test_chemblid
+ c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+ #assert_equal "CHEMBL277500", c.chemblid
+ assert_equal "CHEMBL581676", c.chemblid
+ end
+
+ def test_sdf_storage
+ c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
+ c.sdf
+ assert !c.sdf_id.nil?
+ end
+
+ def test_fingerprint
+ c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
+
+ assert c.fp4.collect{|fid| Feature.find(fid).name}.include? ("1,3-Tautomerizable")
+ assert_equal c.fp4.size, c.fp4_size
+ end
+
+ def test_neighbors
+ d = Dataset.from_csv_file "data/EPAFHM.csv"
+ d.compounds.each do |c|
+ refute_nil c.fp4
+ end
+ c = d.compounds[371]
+ assert_equal 19, c.neighbors.size
+ end
+
+end
diff --git a/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf b/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf
new file mode 100644
index 0000000..d7eb740
--- /dev/null
+++ b/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf
@@ -0,0 +1,13553 @@
+
+
+
+ 14 16 0 0 0 0 0 0 0 0 1 V2000
+ 7.3615 -3.7543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 -3.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2131 -1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0573 -1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9089 -1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9089 -3.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0573 -3.7543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6428 -3.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8624 -2.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5374 -2.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7803 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1054 -0.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6428 -1.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 2 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 14 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20001
+
+> <DSSTox_CID>
+1
+
+> <DSSTox_Generic_SID>
+20001
+
+> <DSSTox_FileID>
+1_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C11H9N3
+
+> <STRUCTURE_MolecularWeight>
+183.2122
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+A-alpha-C
+
+> <TestSubstance_CASRN>
+26148-68-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+blank
+
+> <STRUCTURE_ChemicalName_IUPAC>
+9H-pyrido[2,3-b]indol-2-amine
+
+> <STRUCTURE_SMILES>
+NC1C=CC2=C(N=1)NC3=CC=CC=C23
+
+> <STRUCTURE_Parent_SMILES>
+NC1C=CC2=C(N=1)NC3=CC=CC=C23
+
+> <STRUCTURE_InChI>
+InChI=1/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)/f/h13H,12H2
+
+> <STRUCTURE_InChIKey>
+FJTNLJLPLJDTRM-DXMPFREMCP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+blank
+
+> <TD50_Rat_mmol>
+blank
+
+> <ActivityScore_CPDBAS_Rat>
+blank
+
+> <TD50_Rat_Note>
+blank
+
+> <TargetSites_Rat_Male>
+blank
+
+> <TargetSites_Rat_Female>
+blank
+
+> <TargetSites_Rat_BothSexes>
+blank
+
+> <ActivityOutcome_CPDBAS_Rat>
+blank
+
+> <TD50_Mouse_mg>
+49.8
+
+> <TD50_Mouse_mmol>
+0.271815959854202
+
+> <ActivityScore_CPDBAS_Mouse>
+35
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver; vascular system
+
+> <TargetSites_Mouse_Female>
+liver; vascular system
+
+> <TargetSites_Mouse_BothSexes>
+blank
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <TD50_Hamster_mg>
+blank
+
+> <TD50_Hamster_mmol>
+blank
+
+> <ActivityScore_CPDBAS_Hamster>
+blank
+
+> <TD50_Hamster_Note>
+blank
+
+> <TargetSites_Hamster_Male>
+blank
+
+> <TargetSites_Hamster_Female>
+blank
+
+> <TargetSites_Hamster_BothSexes>
+blank
+
+> <ActivityOutcome_CPDBAS_Hamster>
+blank
+
+> <TD50_Dog_mg>
+blank
+
+> <TargetSites_Dog>
+blank
+
+> <TD50_Rhesus_mg>
+blank
+
+> <TargetSites_Rhesus>
+blank
+
+> <TD50_Cynomolgus_mg>
+blank
+
+> <TargetSites_Cynomolgus>
+blank
+
+> <TD50_Dog_Primates_Note>
+blank
+
+> <ActivityOutcome_CPDBAS_Dog_Primates>
+blank
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <Note_CPDBAS>
+blank
+
+> <NTP_TechnicalReport>
+blank
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/A-alpha-C.html
+
+$$$$
+
+
+
+ 11 10 0 0 0 0 0 0 0 0 2 V2000
+ 3.4800 -1.1526 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4800 -2.4613 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.3349 -3.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3349 -0.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1749 -2.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1749 -1.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1344 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8110 -1.1526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3349 -4.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4359 -2.2159 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 4 1 0 0 0 0
+ 1 7 2 0 0 0 0
+ 1 8 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 9 2 0 0 0 0
+ 3 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 6 10 1 0 0 0 0
+M CHG 2 2 -1 11 1
+M END
+> <DSSTox_RID>
+40770
+
+> <DSSTox_CID>
+10606
+
+> <DSSTox_Generic_SID>
+30606
+
+> <DSSTox_FileID>
+2_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H4KNO4S
+
+> <STRUCTURE_MolecularWeight>
+201.2422
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+salt K
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acesulfame-K
+
+> <TestSubstance_CASRN>
+55589-62-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [33665-90-6]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+potassium 6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide
+
+> <STRUCTURE_SMILES>
+O=S([N-]C1=O)(OC(C)=C1)=O.[K+]
+
+> <STRUCTURE_Parent_SMILES>
+O=S(NC1=O)(OC(C)=C1)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1/fC4H4NO4S.K/q-1;m
+
+> <STRUCTURE_InChIKey>
+WBZFUFAFFUEMEI-COHKJUPYCC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+Mouse added v5a; chemical added v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACESULFAME-K.html
+
+$$$$
+
+
+
+ 3 2 0 0 0 0 0 0 0 0 1 V2000
+ 2.3030 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1515 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20002
+
+> <DSSTox_CID>
+2
+
+> <DSSTox_Generic_SID>
+39224
+
+> <DSSTox_FileID>
+3_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H4O
+
+> <STRUCTURE_MolecularWeight>
+44.0526
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetaldehyde
+
+> <TestSubstance_CASRN>
+75-07-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acetaldehyde
+
+> <STRUCTURE_SMILES>
+CC=O
+
+> <STRUCTURE_Parent_SMILES>
+CC=O
+
+> <STRUCTURE_InChI>
+InChI=1/C2H4O/c1-2-3/h2H,1H3
+
+> <STRUCTURE_InChIKey>
+IKHGUXGNUITLKF-UHFFFAOYAB
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; hamster
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+153
+
+> <TD50_Rat_mmol>
+3.4731207692622
+
+> <ActivityScore_CPDBAS_Rat>
+20
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+nasal cavity
+
+> <TargetSites_Rat_Female>
+nasal cavity
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Hamster_mg>
+565
+
+> <TD50_Hamster_mmol>
+12.8255766969486
+
+> <ActivityScore_CPDBAS_Hamster>
+1
+
+> <TD50_Hamster_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Hamster_Male>
+nasal cavity; oral cavity
+
+> <TargetSites_Hamster_Female>
+oral cavity
+
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETALDEHYDE.html
+
+$$$$
+
+
+
+ 7 6 0 0 0 0 0 0 0 0 1 V2000
+ 5.7637 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6110 -1.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4582 -1.9942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3055 -1.3314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3055 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1527 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20003
+
+> <DSSTox_CID>
+3
+
+> <DSSTox_Generic_SID>
+39225
+
+> <DSSTox_FileID>
+4_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H8N2O
+
+> <STRUCTURE_MolecularWeight>
+100.12
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetaldehyde methylformylhydrazone
+
+> <TestSubstance_CASRN>
+16568-02-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N'-[(1E)-ethylidene]-N-methylformic hydrazide
+
+> <STRUCTURE_SMILES>
+CC=NN(C)C=O
+
+> <STRUCTURE_Parent_SMILES>
+CC=NN(C)C=O
+
+> <STRUCTURE_InChI>
+InChI=1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+
+
+> <STRUCTURE_InChIKey>
+IMAGWKUTFZRWSB-HWKANZROBR
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Mouse_mg>
+2.51
+
+> <TD50_Mouse_mmol>
+2.50699161006792E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+46
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+lung; preputial gland
+
+> <TargetSites_Mouse_Female>
+clitoral gland; lung; stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETALDEHYDE%20METHYLFORMYLHYDRAZONE.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3061 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20004
+
+> <DSSTox_CID>
+4
+
+> <DSSTox_Generic_SID>
+20004
+
+> <DSSTox_FileID>
+5_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H5NO
+
+> <STRUCTURE_MolecularWeight>
+59.0672
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetaldoxime
+
+> <TestSubstance_CASRN>
+107-29-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(1E)-acetaldehyde oxime
+
+> <STRUCTURE_SMILES>
+CC=NO
+
+> <STRUCTURE_Parent_SMILES>
+CC=NO
+
+> <STRUCTURE_InChI>
+InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+
+
+> <STRUCTURE_InChIKey>
+FZENGILVLUJGJX-NSCUHMNNBP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETALDOXIME.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 1.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3292 -1.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9950 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20005
+
+> <DSSTox_CID>
+5
+
+> <DSSTox_Generic_SID>
+20005
+
+> <DSSTox_FileID>
+6_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H5NO
+
+> <STRUCTURE_MolecularWeight>
+59.0672
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetamide
+
+> <TestSubstance_CASRN>
+60-35-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acetamide
+
+> <STRUCTURE_SMILES>
+CC(=O)N
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)N
+
+> <STRUCTURE_InChI>
+InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2
+
+> <STRUCTURE_InChIKey>
+DLFVBJFMPXGRIB-ZZOWFUDICC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+180
+
+> <TD50_Rat_mmol>
+3.04737654739009
+
+> <ActivityScore_CPDBAS_Rat>
+21
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+liver
+
+> <TargetSites_Rat_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+3010
+
+> <TD50_Mouse_mmol>
+50.9589078202454
+
+> <ActivityScore_CPDBAS_Mouse>
+9
+
+> <TargetSites_Mouse_Male>
+hematopoietic system
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETAMIDE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 3.8512 -1.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9346 -2.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5407 -0.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1522 -2.2102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6410 -2.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2397 -0.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0983 -1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2936 -1.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3919 -1.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 3 6 2 0 0 0 0
+ 4 7 1 0 0 0 0
+ 5 8 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20006
+
+> <DSSTox_CID>
+6
+
+> <DSSTox_Generic_SID>
+20006
+
+> <DSSTox_FileID>
+7_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H9NO2
+
+> <STRUCTURE_MolecularWeight>
+151.1626
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetaminophen
+
+> <TestSubstance_CASRN>
+103-90-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-(4-hydroxyphenyl)acetamide
+
+> <STRUCTURE_SMILES>
+C1(=CC=C(C=C1)O)NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+C1(=CC=C(C=C1)O)NC(C)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H
+
+> <STRUCTURE_InChIKey>
+RZVAJINKPMORJF-BGGKNDAXCW
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+495
+
+> <TD50_Rat_mmol>
+3.27461951567385
+
+> <ActivityScore_CPDBAS_Rat>
+20
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+liver; urinary bladder
+
+> <TargetSites_Rat_Female>
+liver; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+1620
+
+> <TD50_Mouse_mmol>
+10.7169365967508
+
+> <ActivityScore_CPDBAS_Mouse>
+17
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 394; final call in CPDB differs due to additional data
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETAMINOPHEN.html
+
+$$$$
+
+
+
+ 22 23 0 0 0 0 0 0 0 0 1 V2000
+ 5.1434 -4.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9933 -3.4609 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.8432 -2.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3224 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9913 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3311 -5.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9913 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3224 -6.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9933 -5.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3311 -8.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9913 -9.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -8.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6642 -2.3002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9953 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6555 -3.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6555 -1.1501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9866 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9780 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.6489 -1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9780 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6575 -2.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 13 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20007
+
+> <DSSTox_CID>
+7
+
+> <DSSTox_Generic_SID>
+20007
+
+> <DSSTox_FileID>
+8_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H20N2O4S
+
+> <STRUCTURE_MolecularWeight>
+324.3953
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetohexamide
+
+> <TestSubstance_CASRN>
+968-81-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-acetyl-N-[(cyclohexylamino)carbonyl]benzenesulfonamide
+
+> <STRUCTURE_SMILES>
+O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2
+
+> <STRUCTURE_Parent_SMILES>
+O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2
+
+> <STRUCTURE_InChI>
+InChI=1/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)/f/h16-17H
+
+> <STRUCTURE_InChIKey>
+VGZSUPCWNCWDAN-XQMQJMAZCC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 050
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETOHEXAMIDE.html
+
+$$$$
+
+
+
+ 18 19 0 0 0 0 0 0 0 0 2 V2000
+ 11.1272 -2.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.1272 -0.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.2816 -2.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9727 -2.7511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8182 -2.0879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6760 -2.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5286 -4.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2268 -4.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5636 -3.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4601 -2.2107 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2372 -3.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3529 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1370 -3.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2721 -2.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5740 -1.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2896 -1.2896 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6335 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 10 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 15 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+M CHG 2 16 1 18 -1
+M END
+> <DSSTox_RID>
+20008
+
+> <DSSTox_CID>
+8
+
+> <DSSTox_Generic_SID>
+20008
+
+> <DSSTox_FileID>
+9_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H10N4O3S
+
+> <STRUCTURE_MolecularWeight>
+266.274
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetone[4-(5-nitro-2-furyl)-2-thiazolyl] hydrazone
+
+> <TestSubstance_CASRN>
+18523-69-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+propan-2-one [5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]hydrazone
+
+> <STRUCTURE_SMILES>
+C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C10H10N4O3S/c1-6(2)12-13-10-11-5-8(18-10)7-3-4-9(17-7)14(15)16/h3-5H,1-2H3,(H,11,13)/f/h13H
+
+> <STRUCTURE_InChIKey>
+CUWVNOSSZYUJAE-NDKGDYFDCK
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+6.05
+
+> <TD50_Rat_mmol>
+2.27209566086062E-02
+
+> <ActivityScore_CPDBAS_Rat>
+43
+
+> <TargetSites_Rat_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETONE[4-(5-NITRO-2-FURYL)-2-THIAZOLYL]HYDRAZONE.html
+
+$$$$
+
+
+
+ 3 2 0 0 0 0 0 0 0 0 1 V2000
+ 2.6600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3300 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 3 0 0 0 0
+M END
+> <DSSTox_RID>
+20009
+
+> <DSSTox_CID>
+9
+
+> <DSSTox_Generic_SID>
+20009
+
+> <DSSTox_FileID>
+10_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H3N
+
+> <STRUCTURE_MolecularWeight>
+41.0519
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetonitrile
+
+> <TestSubstance_CASRN>
+75-05-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acetonitrile
+
+> <STRUCTURE_SMILES>
+CC#N
+
+> <STRUCTURE_Parent_SMILES>
+CC#N
+
+> <STRUCTURE_InChI>
+InChI=1/C2H3N/c1-2-3/h1H3
+
+> <STRUCTURE_InChIKey>
+WEVYAHXRMPXWCK-UHFFFAOYAJ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 447
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETONITRILE.html
+
+$$$$
+
+
+
+ 5 4 0 0 0 0 0 0 0 0 1 V2000
+ 3.4567 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1511 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 5 1 0 0 0 0
+ 3 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20010
+
+> <DSSTox_CID>
+10
+
+> <DSSTox_Generic_SID>
+20010
+
+> <DSSTox_FileID>
+11_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H7NO
+
+> <STRUCTURE_MolecularWeight>
+73.0938
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acetoxime
+
+> <TestSubstance_CASRN>
+127-06-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+propan-2-one oxime
+
+> <STRUCTURE_SMILES>
+CC(=NO)C
+
+> <STRUCTURE_Parent_SMILES>
+CC(=NO)C
+
+> <STRUCTURE_InChI>
+InChI=1/C3H7NO/c1-3(2)4-5/h5H,1-2H3
+
+> <STRUCTURE_InChIKey>
+PXAJQJMDEXJWFB-UHFFFAOYAK
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+12.1
+
+> <TD50_Rat_mmol>
+0.165540716175654
+
+> <ActivityScore_CPDBAS_Rat>
+34
+
+> <TargetSites_Rat_Male>
+liver
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACETOXIME.html
+
+$$$$
+
+
+
+ 16 17 0 0 0 0 0 0 0 0 1 V2000
+ 1.1551 -0.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9126 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9126 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1751 -2.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.1751 -4.4054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9541 -3.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7575 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7575 -4.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4563 -0.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6024 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6024 -3.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4563 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3012 -2.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1551 -1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 15 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 7 11 2 0 0 0 0
+ 8 12 2 0 0 0 0
+ 9 13 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20011
+
+> <DSSTox_CID>
+11
+
+> <DSSTox_Generic_SID>
+39226
+
+> <DSSTox_FileID>
+12_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H12O4
+
+> <STRUCTURE_MolecularWeight>
+220.2213
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1'-Acetoxysafrole
+
+> <TestSubstance_CASRN>
+34627-78-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-(1,3-benzodioxol-5-yl)prop-2-en-1-yl acetate
+
+> <STRUCTURE_SMILES>
+O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C
+
+> <STRUCTURE_Parent_SMILES>
+O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C
+
+> <STRUCTURE_InChI>
+InChI=1/C12H12O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h3-6,10H,1,7H2,2H3
+
+> <STRUCTURE_InChIKey>
+TXUCQVJZBXYDKH-UHFFFAOYAY
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+25
+
+> <TD50_Rat_mmol>
+0.113522170652884
+
+> <ActivityScore_CPDBAS_Rat>
+35
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1'-ACETOXYSAFROLE.html
+
+$$$$
+
+
+
+ 13 13 0 0 0 0 0 0 0 0 1 V2000
+ 2.6636 -2.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9977 -1.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6659 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9953 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6526 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9844 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6503 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9844 -3.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6526 -3.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9820 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6479 -3.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 12 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 12 13 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20012
+
+> <DSSTox_CID>
+12
+
+> <DSSTox_Generic_SID>
+20012
+
+> <DSSTox_FileID>
+13_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H12N2O2
+
+> <STRUCTURE_MolecularWeight>
+180.206
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+N'-Acetyl-4-(hydroxymethyl) phenylhydrazine
+
+> <TestSubstance_CASRN>
+65734-38-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N'-[4-(hydroxymethyl)phenyl]acetohydrazide
+
+> <STRUCTURE_SMILES>
+N(NC(C)=O)C1=CC=C(C=C1)CO
+
+> <STRUCTURE_Parent_SMILES>
+N(NC(C)=O)C1=CC=C(C=C1)CO
+
+> <STRUCTURE_InChI>
+InChI=1/C9H12N2O2/c1-7(13)10-11-9-4-2-8(6-12)3-5-9/h2-5,11-12H,6H2,1H3,(H,10,13)/f/h10H
+
+> <STRUCTURE_InChIKey>
+UFFJUAYKLIGSJF-KZFATGLACR
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+241
+
+> <TD50_Mouse_mmol>
+1.33735835654751
+
+> <ActivityScore_CPDBAS_Mouse>
+27
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+lung; vascular system
+
+> <TargetSites_Mouse_Female>
+lung; vascular system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/N'-ACETYL-4-(HYDROXYMETHYL)PHENYLHYDRAZINE.html
+
+$$$$
+
+
+
+ 13 13 0 0 0 0 0 0 0 0 1 V2000
+ 3.4560 -1.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -1.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 -3.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6000 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7520 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9040 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0560 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0560 -3.3271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9040 -3.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7520 -3.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 13 2 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20013
+
+> <DSSTox_CID>
+13
+
+> <DSSTox_Generic_SID>
+20013
+
+> <DSSTox_FileID>
+14_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H9N3O2
+
+> <STRUCTURE_MolecularWeight>
+179.178
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Acetyl-2-isonicotinoylhydrazine
+
+> <TestSubstance_CASRN>
+1078-38-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N'-acetylpyridine-4-carbohydrazide
+
+> <STRUCTURE_SMILES>
+N(NC(C)=O)C(C1=CC=NC=C1)=O
+
+> <STRUCTURE_Parent_SMILES>
+N(NC(C)=O)C(C1=CC=NC=C1)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/f/h10-11H
+
+> <STRUCTURE_InChIKey>
+CVBGNAKQQUWBQV-PZWAIHAUCF
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+330
+
+> <TD50_Mouse_mmol>
+1.84174396410274
+
+> <ActivityScore_CPDBAS_Mouse>
+25
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+lung
+
+> <TargetSites_Mouse_Female>
+lung
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ACETYL-2-ISONICOTINOYLHYDRAZINE.html
+
+$$$$
+
+
+
+ 12 12 0 0 0 0 0 0 0 0 1 V2000
+ 1.9922 -4.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6563 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9922 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6563 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9922 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9905 -1.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6546 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9905 -3.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9827 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6641 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 12 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20014
+
+> <DSSTox_CID>
+14
+
+> <DSSTox_Generic_SID>
+20014
+
+> <DSSTox_FileID>
+15_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H8O4
+
+> <STRUCTURE_MolecularWeight>
+168.1488
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Acetyl-6-methyl-2,4-pyrandione
+
+> <TestSubstance_CASRN>
+520-45-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+tautomers
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione
+
+> <STRUCTURE_SMILES>
+O=C1C(C(=O)OC(=C1)C)C(=O)C
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C(C(=O)OC(=C1)C)C(=O)C
+
+> <STRUCTURE_InChI>
+InChI=1/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
+
+> <STRUCTURE_InChIKey>
+PGRHXDWITVMQBC-UHFFFAOYAH
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-ACETYL-6-METHYL-2,4-PYRANDIONE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 3.9907 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6605 -2.3079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9953 -1.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6651 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6558 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9860 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6511 -2.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9860 -3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6558 -3.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 7 2 0 0 0 0
+ 1 11 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20015
+
+> <DSSTox_CID>
+15
+
+> <DSSTox_Generic_SID>
+20015
+
+> <DSSTox_FileID>
+16_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H10N2O
+
+> <STRUCTURE_MolecularWeight>
+150.1778
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Acetyl-2-phenylhydrazine
+
+> <TestSubstance_CASRN>
+114-83-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N'-phenylacetohydrazide
+
+> <STRUCTURE_SMILES>
+C1(NNC(C)=O)=CC=CC=C1
+
+> <STRUCTURE_Parent_SMILES>
+C1(NNC(C)=O)=CC=CC=C1
+
+> <STRUCTURE_InChI>
+InChI=1/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)/f/h9H
+
+> <STRUCTURE_InChIKey>
+UICBCXONCUFSOI-BGGKNDAXCP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Mouse_mg>
+51.2
+
+> <TD50_Mouse_mmol>
+0.34092921856626
+
+> <ActivityScore_CPDBAS_Mouse>
+34
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+vascular system
+
+> <TargetSites_Mouse_Female>
+vascular system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ACETYL-2-PHENYLHYDRAZINE.html
+
+$$$$
+
+
+
+ 16 17 0 0 0 0 0 0 0 0 1 V2000
+ 1.9954 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3269 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9954 -2.3046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3223 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3176 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9861 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3176 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3130 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9814 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3083 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9768 -2.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3083 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9814 -3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20016
+
+> <DSSTox_CID>
+16
+
+> <DSSTox_Generic_SID>
+39243
+
+> <DSSTox_FileID>
+17_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H13NO
+
+> <STRUCTURE_MolecularWeight>
+211.2628
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Acetylaminobiphenyl
+
+> <TestSubstance_CASRN>
+4075-79-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-biphenyl-4-ylacetamide
+
+> <STRUCTURE_SMILES>
+CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_InChI>
+InChI=1/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)/f/h15H
+
+> <STRUCTURE_InChIKey>
+SVLDILRDQOVJED-YAQRNVERCM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+1.18
+
+> <TD50_Rat_mmol>
+5.58546038393887E-03
+
+> <ActivityScore_CPDBAS_Rat>
+49
+
+> <TargetSites_Rat_Female>
+mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOBIPHENYL.html
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 8.3884 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7257 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3884 -4.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3920 -3.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7293 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3955 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5064 -3.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2900 -2.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0737 -3.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.1426 -1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3505 -0.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4326 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7328 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3955 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7293 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3920 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 17 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 14 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20017
+
+> <DSSTox_CID>
+17
+
+> <DSSTox_Generic_SID>
+20017
+
+> <DSSTox_FileID>
+18_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H13NO
+
+> <STRUCTURE_MolecularWeight>
+223.2738
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Acetylaminofluorene
+
+> <TestSubstance_CASRN>
+28314-03-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-9H-fluoren-1-ylacetamide
+
+> <STRUCTURE_SMILES>
+CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1
+
+> <STRUCTURE_InChI>
+InChI=1/C15H13NO/c1-10(17)16-15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15/h2-8H,9H2,1H3,(H,16,17)/f/h16H
+
+> <STRUCTURE_InChIKey>
+POECHIXSIXBYKI-WYUMXYHSCQ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 5.7640 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0213 -1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8046 -2.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1296 -2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6712 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8878 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5629 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0213 -3.5106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7640 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6035 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4526 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4526 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6035 -1.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3017 -3.7621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1509 -3.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1509 -1.7698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 13 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20018
+
+> <DSSTox_CID>
+18
+
+> <DSSTox_Generic_SID>
+39227
+
+> <DSSTox_FileID>
+19_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H13NO
+
+> <STRUCTURE_MolecularWeight>
+223.2698
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Acetylaminofluorene
+
+> <TestSubstance_CASRN>
+53-96-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-9H-fluoren-2-ylacetamide
+
+> <STRUCTURE_SMILES>
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)/f/h16H
+
+> <STRUCTURE_InChIKey>
+CZIHNRWJTSTCEX-WYUMXYHSCF
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse; hamster; rhesus
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+1.22
+
+> <TD50_Rat_mmol>
+5.46424102140101E-03
+
+> <ActivityScore_CPDBAS_Rat>
+49
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+liver; mammary gland; skin
+
+> <TargetSites_Rat_Female>
+liver; mammary gland; skin
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+7.59
+
+> <TD50_Mouse_mmol>
+3.39947453708473E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+45
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Mouse_Male>
+liver; urinary bladder
+
+> <TargetSites_Mouse_Female>
+liver; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <TD50_Hamster_mg>
+17.4
+
+> <TD50_Hamster_mmol>
+7.79326178462112E-02
+
+> <ActivityScore_CPDBAS_Hamster>
+53
+
+> <TargetSites_Hamster_Male>
+liver
+
+> <TargetSites_Hamster_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+> <TargetSites_Rhesus>
+no positive results
+
+> <TD50_Dog_Primates_Note>
+no positive results for Rhesus
+
+> <ActivityOutcome_CPDBAS_Dog_Primates>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 2.3012 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2905 -4.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7528 -6.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5342 -7.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8533 -7.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3981 -5.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6167 -4.7385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4266 -5.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1542 -4.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1542 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3012 -2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4553 -1.9929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4553 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3012 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6023 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 1 13 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 15 17 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20019
+
+> <DSSTox_CID>
+19
+
+> <DSSTox_Generic_SID>
+20019
+
+> <DSSTox_FileID>
+20_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H13NO
+
+> <STRUCTURE_MolecularWeight>
+223.2698
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Acetylaminofluorene
+
+> <TestSubstance_CASRN>
+28322-02-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-9H-fluoren-4-ylacetamide
+
+> <STRUCTURE_SMILES>
+C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)/f/h16H
+
+> <STRUCTURE_InChIKey>
+PHPWISAFHNEMSR-WYUMXYHSCU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOFLUORENE.html
+
+$$$$
+
+
+
+ 14 14 0 0 0 0 0 0 0 0 1 V2000
+ 5.7595 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7595 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6224 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6224 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4853 -0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4853 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9335 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0891 -0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2447 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0891 -1.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3112 -2.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1556 -1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1556 -0.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 2 0 0 0 0
+ 1 7 1 0 0 0 0
+ 2 4 2 0 0 0 0
+ 3 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20020
+
+> <DSSTox_CID>
+20
+
+> <DSSTox_Generic_SID>
+20020
+
+> <DSSTox_FileID>
+21_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H11NO3
+
+> <STRUCTURE_MolecularWeight>
+193.1992
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Acetylaminophenylacetic acid
+
+> <TestSubstance_CASRN>
+18699-02-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+[4-(acetylamino)phenyl]acetic acid
+
+> <STRUCTURE_SMILES>
+O=C(O)Cc1ccc(cc1)NC(C)=O
+
+> <STRUCTURE_Parent_SMILES>
+O=C(O)Cc1ccc(cc1)NC(C)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/f/h11,13H
+
+> <STRUCTURE_InChIKey>
+MROJXXOCABQVEF-KZZMUEETCP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <Note_CPDBAS>
+Rat added v2a; Mouse added v2a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-ACETYLAMINOPHENYLACETIC%20ACID.html
+
+$$$$
+
+
+
+ 10 9 0 0 1 0 0 0 0 0 1 V2000
+ 2.3100 -1.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4651 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3100 -3.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4651 -3.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4651 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4651 -5.3227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6148 -1.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1710 -1.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6148 -3.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 1 0 0 0
+ 1 9 1 0 0 0 0
+ 2 5 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 6 2 0 0 0 0
+ 4 10 1 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20021
+
+> <DSSTox_CID>
+21
+
+> <DSSTox_Generic_SID>
+20021
+
+> <DSSTox_FileID>
+22_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C5H9NO3S
+
+> <STRUCTURE_MolecularWeight>
+163.1949
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+N-acetylcysteine
+
+> <TestSubstance_CASRN>
+616-91-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-acetyl-L-cysteine
+
+> <STRUCTURE_SMILES>
+CC(=O)N[C@@H](CS)C(=O)O
+
+> <STRUCTURE_Parent_SMILES>
+CC(=O)N[C@@H](CS)C(=O)O
+
+> <STRUCTURE_InChI>
+InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H
+
+> <STRUCTURE_InChIKey>
+PWKSKIMOESPYIA-JVBVHTJODB
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <Note_CPDBAS>
+Rat added v2a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/N-ACETYLCYSTEINE.html
+
+$$$$
+
+
+
+ 24 25 0 0 0 0 0 0 0 0 2 V2000
+ 11.5157 -1.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3641 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2126 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2126 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0610 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9094 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9094 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0610 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7578 -1.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6063 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6063 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4547 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3031 -3.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3031 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4547 -1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4547 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1516 -3.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4837 -2.8444 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8195 -5.1475 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -4.6523 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3641 -3.9959 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 10.3641 -5.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5157 -3.3280 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 22 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 18 1 0 0 0 0
+ 15 16 2 0 0 0 0
+ 16 17 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 18 20 1 0 0 0 0
+ 18 21 1 0 0 0 0
+ 22 23 2 0 0 0 0
+ 22 24 1 0 0 0 0
+M CHG 2 22 1 24 -1
+M END
+> <DSSTox_RID>
+20022
+
+> <DSSTox_CID>
+22
+
+> <DSSTox_Generic_SID>
+20022
+
+> <DSSTox_FileID>
+23_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H7ClF3NO5
+
+> <STRUCTURE_MolecularWeight>
+361.6573
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acifluorfen
+
+> <TestSubstance_CASRN>
+50594-66-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-{[2-chloro-4-(trifluoromethyl)phenyl]oxy}-2-nitrobenzoic acid
+
+> <STRUCTURE_SMILES>
+OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)/f/h20H
+
+> <STRUCTURE_InChIKey>
+NUFNQYOELLVIPL-UYBDAZJACV
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+141
+
+> <TD50_Mouse_mmol>
+0.389871848293951
+
+> <ActivityScore_CPDBAS_Mouse>
+33
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver; stomach
+
+> <TargetSites_Mouse_Female>
+liver; stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACIFLUORFEN.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20023
+
+> <DSSTox_CID>
+23
+
+> <DSSTox_Generic_SID>
+20023
+
+> <DSSTox_FileID>
+24_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H4O
+
+> <STRUCTURE_MolecularWeight>
+56.0633
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrolein
+
+> <TestSubstance_CASRN>
+107-02-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acrylaldehyde
+
+> <STRUCTURE_SMILES>
+C=CC=O
+
+> <STRUCTURE_Parent_SMILES>
+C=CC=O
+
+> <STRUCTURE_InChI>
+InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2
+
+> <STRUCTURE_InChIKey>
+HGINCPLSRVDWNT-UHFFFAOYAQ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACROLEIN.html
+
+$$$$
+
+
+
+ 9 8 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -0.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4560 -2.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6080 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6080 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20024
+
+> <DSSTox_CID>
+24
+
+> <DSSTox_Generic_SID>
+20024
+
+> <DSSTox_FileID>
+25_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H14O2
+
+> <STRUCTURE_MolecularWeight>
+130.1864
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrolein diethylacetal
+
+> <TestSubstance_CASRN>
+3054-95-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3,3-bis(ethyloxy)prop-1-ene
+
+> <STRUCTURE_SMILES>
+C=CC(OCC)OCC
+
+> <STRUCTURE_Parent_SMILES>
+C=CC(OCC)OCC
+
+> <STRUCTURE_InChI>
+InChI=1/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3
+
+> <STRUCTURE_InChIKey>
+MCIPQLOKVXSHTD-UHFFFAOYAI
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACROLEIN%20DIETHYLACETAL.html
+
+$$$$
+
+
+
+ 5 4 0 0 0 0 0 0 0 0 1 V2000
+ 4.6099 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3050 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1525 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20025
+
+> <DSSTox_CID>
+25
+
+> <DSSTox_Generic_SID>
+20025
+
+> <DSSTox_FileID>
+26_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H5NO
+
+> <STRUCTURE_MolecularWeight>
+71.0786
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrolein oxime
+
+> <TestSubstance_CASRN>
+5314-33-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(1E)-prop-2-enal oxime
+
+> <STRUCTURE_SMILES>
+C=C/C=N/O
+
+> <STRUCTURE_Parent_SMILES>
+C=C/C=N/O
+
+> <STRUCTURE_InChI>
+InChI=1/C3H5NO/c1-2-3-4-5/h2-3,5H,1H2/b4-3+
+
+> <STRUCTURE_InChIKey>
+KMNIXISXZFPRDC-ONEGZZNKBI
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACROLEIN%20OXIME.html
+
+$$$$
+
+
+
+ 24 27 0 0 0 0 0 0 0 0 1 V2000
+ 6.9100 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7600 -5.6730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4598 -5.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3001 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1501 -5.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -5.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3001 -3.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4598 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -3.6821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7600 -3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7600 -1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -1.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4598 -1.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7498 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4604 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4598 -7.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -7.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7600 -7.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9100 -7.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9100 -8.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7600 -9.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -8.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3001 -7.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 19 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 17 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 24 2 0 0 0 0
+ 18 19 2 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20026
+
+> <DSSTox_CID>
+26
+
+> <DSSTox_Generic_SID>
+20026
+
+> <DSSTox_FileID>
+27_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C20H19NO3
+
+> <STRUCTURE_MolecularWeight>
+321.3698
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acronycine
+
+> <TestSubstance_CASRN>
+7008-42-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3,3,12-trimethyl-6-(methyloxy)-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one
+
+> <STRUCTURE_SMILES>
+CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O
+
+> <STRUCTURE_Parent_SMILES>
+CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3
+
+> <STRUCTURE_InChIKey>
+SMPZPKRDRQOOHT-UHFFFAOYAD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <TD50_Rat_mg>
+0.505
+
+> <TD50_Rat_mmol>
+1.57139843258452E-03
+
+> <ActivityScore_CPDBAS_Rat>
+55
+
+> <TD50_Rat_Note>
+positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+bone; peritoneal cavity
+
+> <TargetSites_Rat_Female>
+mammary gland; peritoneal cavity
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+NTP bioassay inadequate
+
+> <TargetSites_Mouse_Male>
+NTP bioassay inadequate
+
+> <TargetSites_Mouse_Female>
+NTP bioassay inadequate
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inconclusive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <NTP_TechnicalReport>
+TR 49
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACRONYCINE.html
+
+$$$$
+
+
+
+ 5 4 0 0 0 0 0 0 0 0 1 V2000
+ 3.4567 -1.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20027
+
+> <DSSTox_CID>
+27
+
+> <DSSTox_Generic_SID>
+20027
+
+> <DSSTox_FileID>
+28_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H5NO
+
+> <STRUCTURE_MolecularWeight>
+71.0779
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrylamide
+
+> <TestSubstance_CASRN>
+79-06-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acrylamide
+
+> <STRUCTURE_SMILES>
+NC(=O)C=C
+
+> <STRUCTURE_Parent_SMILES>
+NC(=O)C=C
+
+> <STRUCTURE_InChI>
+InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2
+
+> <STRUCTURE_InChIKey>
+HRPVXLWXLXDGHG-LGEMBHMGCJ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+3.75
+
+> <TD50_Rat_mmol>
+0.052759015108775
+
+> <ActivityScore_CPDBAS_Rat>
+39
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+nervous system; peritoneal cavity; thyroid gland
+
+> <TargetSites_Rat_Female>
+clitoral gland; mammary gland; nervous system; oral cavity; thyroid gland; uterus
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <Note_CPDBAS>
+TD50_Rat modified v3a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACRYLAMIDE.html
+
+$$$$
+
+
+
+ 5 4 0 0 0 0 0 0 0 0 1 V2000
+ 3.4567 -1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3056 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1511 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20028
+
+> <DSSTox_CID>
+28
+
+> <DSSTox_Generic_SID>
+39229
+
+> <DSSTox_FileID>
+29_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H4O2
+
+> <STRUCTURE_MolecularWeight>
+72.0627
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrylic acid
+
+> <TestSubstance_CASRN>
+79-10-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acrylic acid
+
+> <STRUCTURE_SMILES>
+OC(=O)C=C
+
+> <STRUCTURE_Parent_SMILES>
+OC(=O)C=C
+
+> <STRUCTURE_InChI>
+InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H
+
+> <STRUCTURE_InChIKey>
+NIXOWILDQLNWCW-JLSKMEETCA
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACRYLIC%20ACID.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6652 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9956 -1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3260 -1.1508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 3 0 0 0 0
+M END
+> <DSSTox_RID>
+20029
+
+> <DSSTox_CID>
+29
+
+> <DSSTox_Generic_SID>
+20029
+
+> <DSSTox_FileID>
+30_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H3N
+
+> <STRUCTURE_MolecularWeight>
+53.0626
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Acrylonitrile
+
+> <TestSubstance_CASRN>
+107-13-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+acrylonitrile
+
+> <STRUCTURE_SMILES>
+C=CC#N
+
+> <STRUCTURE_Parent_SMILES>
+C=CC#N
+
+> <STRUCTURE_InChI>
+InChI=1/C3H3N/c1-2-3-4/h2H,1H2
+
+> <STRUCTURE_InChIKey>
+NLHHRLWOUZZQLW-UHFFFAOYAG
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+16.9
+
+> <TD50_Rat_mmol>
+0.318491743714028
+
+> <ActivityScore_CPDBAS_Rat>
+31
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Rat_Male>
+ear Zymbals gland; nervous system; oral cavity; small intestine; stomach
+
+> <TargetSites_Rat_Female>
+ear Zymbals gland; mammary gland; nasal cavity; nervous system; oral cavity; small intestine; stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+6.32
+
+> <TD50_Mouse_mmol>
+0.119104604749861
+
+> <ActivityScore_CPDBAS_Mouse>
+39
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+harderian gland; stomach
+
+> <TargetSites_Mouse_Female>
+harderian gland; stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <Note_CPDBAS>
+Mouse added v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACRYLONITRILE.html
+
+$$$$
+
+
+
+ 93 99 0 0 1 0 0 0 0 0 1 V2000
+ 11.4975 -12.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4975 -14.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5218 -12.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4523 -12.3337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4523 -14.7168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5218 -14.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5218 -11.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5670 -12.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4279 -12.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4279 -14.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5670 -14.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5218 -15.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5670 -10.5359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4975 -10.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.5914 -12.3337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3827 -12.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3827 -14.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.5914 -14.7168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3827 -11.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3584 -12.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3584 -14.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.3827 -15.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3584 -10.5359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4279 -10.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5670 -9.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4800 -8.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.6332 -8.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4800 -3.8046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4139 -9.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.6332 -7.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.7411 -9.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.7654 -8.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.7654 -7.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.8734 -2.9893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.2496 -1.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.8350 -3.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.4412 -1.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.8175 -2.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.8593 -4.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.8350 -5.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.8316 -5.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.8802 -5.6860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.8802 -6.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 20.9045 -5.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.8350 -7.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.8316 -6.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.8350 -8.6754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.8802 -9.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.8316 -9.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.8316 -10.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.8350 -11.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.7654 -11.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3584 -9.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4454 -8.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2923 -8.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4454 -3.8046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5116 -9.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2923 -7.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1634 -9.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1391 -8.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1391 -7.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0312 -2.9893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6549 -1.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0695 -3.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4633 -1.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1079 -2.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0661 -4.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0695 -5.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0939 -5.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0243 -5.6860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0243 -6.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -5.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0695 -7.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0939 -6.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0695 -8.6754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0243 -9.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0939 -9.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0939 -10.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0695 -11.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1391 -11.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.6750 -3.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5879 -3.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.6750 -5.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5879 -1.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4800 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.6750 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4800 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2505 -3.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3375 -3.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2505 -5.0589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3375 -1.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2505 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4454 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 2 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 6 2 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 14 2 0 0 0 0
+ 8 15 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 16 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 17 2 0 0 0 0
+ 11 18 2 0 0 0 0
+ 25 13 1 6 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 2 0 0 0 0
+ 20 21 2 0 0 0 0
+ 53 23 1 1 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 26 29 2 0 0 0 0
+ 27 30 1 1 0 0 0
+ 27 31 1 0 0 0 0
+ 82 28 1 6 0 0 0
+ 31 32 1 0 0 0 0
+ 32 33 2 0 0 0 0
+ 32 49 1 0 0 0 0
+ 34 35 1 0 0 0 0
+ 34 36 1 0 0 0 0
+ 34 81 1 0 0 0 0
+ 35 37 1 0 0 0 0
+ 36 38 1 0 0 0 0
+ 36 39 1 6 0 0 0
+ 36 40 1 0 0 0 0
+ 37 38 1 0 0 0 0
+ 40 41 2 0 0 0 0
+ 40 42 1 0 0 0 0
+ 42 43 1 0 0 0 0
+ 42 44 1 0 0 0 0
+ 43 45 1 0 0 0 0
+ 45 46 2 0 0 0 0
+ 45 47 1 0 0 0 0
+ 47 48 1 0 0 0 0
+ 47 49 1 0 0 0 0
+ 49 50 1 1 0 0 0
+ 50 51 1 0 0 0 0
+ 50 52 1 0 0 0 0
+ 53 54 1 0 0 0 0
+ 53 55 1 0 0 0 0
+ 54 56 1 0 0 0 0
+ 54 57 2 0 0 0 0
+ 55 58 1 6 0 0 0
+ 55 59 1 0 0 0 0
+ 89 56 1 1 0 0 0
+ 59 60 1 0 0 0 0
+ 60 61 2 0 0 0 0
+ 60 77 1 0 0 0 0
+ 62 63 1 0 0 0 0
+ 62 64 1 0 0 0 0
+ 62 88 1 0 0 0 0
+ 63 65 1 0 0 0 0
+ 64 66 1 0 0 0 0
+ 64 67 1 1 0 0 0
+ 64 68 1 0 0 0 0
+ 65 66 1 0 0 0 0
+ 68 69 2 0 0 0 0
+ 68 70 1 0 0 0 0
+ 70 71 1 0 0 0 0
+ 70 72 1 0 0 0 0
+ 71 73 1 0 0 0 0
+ 73 74 2 0 0 0 0
+ 73 75 1 0 0 0 0
+ 75 76 1 0 0 0 0
+ 75 77 1 0 0 0 0
+ 77 78 1 6 0 0 0
+ 78 79 1 0 0 0 0
+ 78 80 1 0 0 0 0
+ 81 82 1 0 0 0 0
+ 81 83 2 0 0 0 0
+ 82 84 1 0 0 0 0
+ 84 85 1 0 0 0 0
+ 84 86 1 6 0 0 0
+ 85 87 1 0 0 0 0
+ 88 89 1 0 0 0 0
+ 88 90 2 0 0 0 0
+ 89 91 1 0 0 0 0
+ 91 92 1 0 0 0 0
+ 91 93 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20030
+
+> <DSSTox_CID>
+30
+
+> <DSSTox_Generic_SID>
+20030
+
+> <DSSTox_FileID>
+31_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C63H88N12O16
+
+> <STRUCTURE_MolecularWeight>
+1269.4436
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+representative component in mixture
+
+> <TestSubstance_ChemicalName>
+Actinomycin C
+
+> <TestSubstance_CASRN>
+8052-16-2
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture of actinomycin C1 [50-76-0] (10%), actinomycin C2 [2612-14-8] (45%), and actinomycin C3 [6156-47-4] (45%), structure shown C2, stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-4,6-dimethyl-3-oxo-N~9~-[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~1~-{(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6-(1-methylethyl)
+
+> <STRUCTURE_SMILES>
+O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N
+
+> <STRUCTURE_Parent_SMILES>
+O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N
+
+> <STRUCTURE_InChI>
+InChI=1/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,43+,44+,45-,46-,49-,50-/m0/s1/f/h66-69H
+
+> <STRUCTURE_InChIKey>
+QCXJFISCRQIYID-IFORFJDKDU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ACTINOMYCIN%20C.html
+
+$$$$
+
+
+
+ 92 98 0 0 1 0 0 0 0 0 1 V2000
+ 11.5534 -11.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5534 -12.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5827 -10.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5031 -10.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.5031 -13.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5827 -13.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5827 -9.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6330 -11.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4738 -11.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4738 -12.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6330 -12.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5827 -14.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6330 -9.0537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5534 -9.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.6623 -10.8602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4235 -10.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4235 -13.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.6623 -13.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4235 -9.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3942 -11.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3942 -12.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4235 -14.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3942 -9.0537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.4738 -9.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6330 -7.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5407 -7.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.7043 -7.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5407 -2.2897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4694 -7.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.7043 -5.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.8177 -7.7723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.8470 -7.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.8470 -5.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5280 -1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.5280 -0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.6706 -2.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.9603 -1.4704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 15.6706 -3.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.3384 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.9266 -2.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.5358 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.9139 -1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.4777 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.5573 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.9559 -2.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.9266 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.9183 -4.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.9769 -4.1802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.9769 -5.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 21.0062 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.9266 -5.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.9183 -5.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.9266 -7.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 19.9769 -7.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.9183 -7.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 17.9183 -8.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 18.9266 -9.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 16.8470 -9.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3942 -7.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4865 -7.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3229 -7.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4865 -2.2897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5578 -7.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3229 -5.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1885 -7.7723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1592 -7.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1592 -5.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4992 -1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4992 -0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3566 -2.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0459 -1.4704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3566 -3.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6678 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0796 -2.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4704 -0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1133 -1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5285 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4489 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0713 -2.7728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0796 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1089 -4.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0293 -4.1802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0293 -5.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0796 -5.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1089 -5.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0796 -7.1841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0293 -7.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1089 -7.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1089 -8.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0796 -9.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1592 -9.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 2 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 6 2 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 7 14 2 0 0 0 0
+ 8 15 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 16 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 17 2 0 0 0 0
+ 11 18 2 0 0 0 0
+ 25 13 1 6 0 0 0
+ 16 19 1 0 0 0 0
+ 16 20 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 22 1 0 0 0 0
+ 19 23 1 0 0 0 0
+ 19 24 2 0 0 0 0
+ 20 21 2 0 0 0 0
+ 59 23 1 1 0 0 0
+ 25 26 1 0 0 0 0
+ 25 27 1 0 0 0 0
+ 26 28 1 0 0 0 0
+ 26 29 2 0 0 0 0
+ 27 30 1 1 0 0 0
+ 27 31 1 0 0 0 0
+ 28 34 1 0 0 0 0
+ 31 32 1 0 0 0 0
+ 32 33 2 0 0 0 0
+ 32 55 1 0 0 0 0
+ 34 35 1 6 0 0 0
+ 34 36 1 0 0 0 0
+ 35 43 1 0 0 0 0
+ 35 44 1 0 0 0 0
+ 36 37 1 0 0 0 0
+ 36 38 2 0 0 0 0
+ 37 39 1 0 0 0 0
+ 37 40 1 0 0 0 0
+ 39 41 1 0 0 0 0
+ 40 42 1 0 0 0 0
+ 40 45 1 6 0 0 0
+ 40 46 1 0 0 0 0
+ 41 42 1 0 0 0 0
+ 46 47 2 0 0 0 0
+ 46 48 1 0 0 0 0
+ 48 49 1 0 0 0 0
+ 48 50 1 0 0 0 0
+ 49 51 1 0 0 0 0
+ 51 52 2 0 0 0 0
+ 51 53 1 0 0 0 0
+ 53 54 1 0 0 0 0
+ 53 55 1 0 0 0 0
+ 55 56 1 1 0 0 0
+ 56 57 1 0 0 0 0
+ 56 58 1 0 0 0 0
+ 59 60 1 0 0 0 0
+ 59 61 1 0 0 0 0
+ 60 62 1 0 0 0 0
+ 60 63 2 0 0 0 0
+ 61 64 1 6 0 0 0
+ 61 65 1 0 0 0 0
+ 62 68 1 0 0 0 0
+ 65 66 1 0 0 0 0
+ 66 67 2 0 0 0 0
+ 66 89 1 0 0 0 0
+ 68 69 1 1 0 0 0
+ 68 70 1 0 0 0 0
+ 69 77 1 0 0 0 0
+ 69 78 1 0 0 0 0
+ 70 71 1 0 0 0 0
+ 70 72 2 0 0 0 0
+ 71 73 1 0 0 0 0
+ 71 74 1 0 0 0 0
+ 73 75 1 0 0 0 0
+ 74 76 1 0 0 0 0
+ 74 79 1 1 0 0 0
+ 74 80 1 0 0 0 0
+ 75 76 1 0 0 0 0
+ 80 81 2 0 0 0 0
+ 80 82 1 0 0 0 0
+ 82 83 1 0 0 0 0
+ 82 84 1 0 0 0 0
+ 83 85 1 0 0 0 0
+ 85 86 2 0 0 0 0
+ 85 87 1 0 0 0 0
+ 87 88 1 0 0 0 0
+ 87 89 1 0 0 0 0
+ 89 90 1 6 0 0 0
+ 90 91 1 0 0 0 0
+ 90 92 1 0 0 0 0
+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
+
+$$$$
+
+
+
+ 10 9 0 0 0 0 0 0 0 0 1 V2000
+ 8.0713 -1.9936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9171 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9171 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7629 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6087 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4626 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3084 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1542 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1542 -3.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20032
+
+> <DSSTox_CID>
+32
+
+> <DSSTox_Generic_SID>
+20032
+
+> <DSSTox_FileID>
+33_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H12N2O2
+
+> <STRUCTURE_MolecularWeight>
+144.1717
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Adipamide
+
+> <TestSubstance_CASRN>
+628-94-4
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+hexanediamide
+
+> <STRUCTURE_SMILES>
+NC(=O)CCCCC(=O)N
+
+> <STRUCTURE_Parent_SMILES>
+NC(=O)CCCCC(=O)N
+
+> <STRUCTURE_InChI>
+InChI=1/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)/f/h7-8H2
+
+> <STRUCTURE_InChIKey>
+GVNWZKBFMFUVNX-UNXFWZPKCL
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ADIPAMIDE.html
+
+$$$$
+
+
+
+ 18 19 0 0 0 0 0 0 0 0 2 V2000
+ 3.2537 -3.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2537 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4062 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4062 -4.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1011 -4.2555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9682 -0.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6649 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1011 -1.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8866 -2.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7006 -3.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0038 -3.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.5587 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6687 -2.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7733 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5446 -5.0800 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 6.7644 -6.1527 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 8.8656 -5.2130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 1 4 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 8 1 0 0 0 0
+ 3 13 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 9 2 0 0 0 0
+ 8 10 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 12 14 2 0 0 0 0
+ 12 16 1 0 0 0 0
+ 13 15 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 16 18 2 0 0 0 0
+M CHG 2 16 1 17 -1
+M END
+> <DSSTox_RID>
+20033
+
+> <DSSTox_CID>
+33
+
+> <DSSTox_Generic_SID>
+20033
+
+> <DSSTox_FileID>
+34_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C11H8N2O5
+
+> <STRUCTURE_MolecularWeight>
+248.1916
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+AF-2
+
+> <TestSubstance_CASRN>
+3688-53-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(2Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide
+
+> <STRUCTURE_SMILES>
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1
+
+> <STRUCTURE_Parent_SMILES>
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1
+
+> <STRUCTURE_InChI>
+InChI=1/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-/f/h12H2
+
+> <STRUCTURE_InChIKey>
+LYAHJFZLDZDIOH-SDXKRDFODJ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse; hamster
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+29.4
+
+> <TD50_Rat_mmol>
+0.118456869612026
+
+> <ActivityScore_CPDBAS_Rat>
+35
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Rat_Male>
+mammary gland
+
+> <TargetSites_Rat_Female>
+mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+131
+
+> <TD50_Mouse_mmol>
+0.527818024461747
+
+> <ActivityScore_CPDBAS_Mouse>
+31
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Mouse_Male>
+stomach
+
+> <TargetSites_Mouse_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <TD50_Hamster_mg>
+164
+
+> <TD50_Hamster_mmol>
+0.660779816883408
+
+> <ActivityScore_CPDBAS_Hamster>
+30
+
+> <TD50_Hamster_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Hamster_Male>
+esophagus; stomach
+
+> <TargetSites_Hamster_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Hamster>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <Note_CPDBAS>
+structure modified v5b
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AF-2.html
+
+$$$$
+
+
+
+ 25 29 0 0 1 0 0 0 0 0 1 V2000
+ 5.7454 -4.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5929 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5929 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4403 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2878 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2878 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4403 -4.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1352 -4.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2999 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8458 -0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1630 -0.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7454 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8980 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8980 -3.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8859 -4.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3399 -6.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0227 -5.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4768 -7.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4647 -8.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.6172 -7.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6969 -5.8148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6658 -6.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7454 -0.6673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8980 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 15 2 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 13 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 12 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 2 0 0 0 0
+ 9 10 1 6 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 24 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 17 23 1 1 0 0 0
+ 18 19 1 0 0 0 0
+ 18 22 1 6 0 0 0
+ 19 20 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 24 25 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20034
+
+> <DSSTox_CID>
+34
+
+> <DSSTox_Generic_SID>
+20034
+
+> <DSSTox_FileID>
+35_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C17H14O6
+
+> <STRUCTURE_MolecularWeight>
+314.294
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aflatoxicol
+
+> <TestSubstance_CASRN>
+29611-03-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(1R,6aS,9aS)-1-hydroxy-4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one
+
+> <STRUCTURE_SMILES>
+O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC
+
+> <STRUCTURE_Parent_SMILES>
+O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC
+
+> <STRUCTURE_InChI>
+InChI=1/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9+,17-/m0/s1
+
+> <STRUCTURE_InChIKey>
+WYIWLDSPNDMZIT-BTKFHORUBM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+0.00247
+
+> <TD50_Rat_mmol>
+7.85888372033828E-06
+
+> <ActivityScore_CPDBAS_Rat>
+78
+
+> <TargetSites_Rat_Male>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AFLATOXICOL.html
+
+$$$$
+
+
+
+ 23 27 0 0 0 0 0 0 0 0 1 V2000
+ 5.4986 -3.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3531 -3.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1987 -3.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0444 -3.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0444 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1987 -5.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3531 -5.3224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1987 -7.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7843 -5.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3701 -6.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -4.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7843 -3.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1987 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3531 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4986 -1.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7675 -1.5861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5430 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7675 -3.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5430 -4.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8119 -4.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8119 -3.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0444 -1.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0444 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 15 1 0 0 0 0
+ 1 18 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 13 2 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 12 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 2 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 22 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 2 0 0 0 0
+ 20 21 1 0 0 0 0
+ 22 23 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20035
+
+> <DSSTox_CID>
+35
+
+> <DSSTox_Generic_SID>
+20035
+
+> <DSSTox_FileID>
+36_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C17H12O6
+
+> <STRUCTURE_MolecularWeight>
+312.2736
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aflatoxin B1
+
+> <TestSubstance_CASRN>
+1162-65-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione
+
+> <STRUCTURE_SMILES>
+C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC
+
+> <STRUCTURE_Parent_SMILES>
+C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC
+
+> <STRUCTURE_InChI>
+InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3
+
+> <STRUCTURE_InChIKey>
+OQIQSTLJSLGHID-UHFFFAOYAB
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse; rhesus; cynomolgus; tree shrew
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+0.0032
+
+> <TD50_Rat_mmol>
+1.02474240537785E-05
+
+> <ActivityScore_CPDBAS_Rat>
+77
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Rat_Male>
+kidney; large intestine; liver
+
+> <TargetSites_Rat_Female>
+large intestine; liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <TD50_Rhesus_mg>
+0.0082
+
+> <TargetSites_Rhesus>
+gall bladder; liver; vascular system
+
+> <TD50_Cynomolgus_mg>
+0.0201
+
+> <TargetSites_Cynomolgus>
+gall bladder; liver; vascular system
+
+> <TD50_Dog_Primates_Note>
+Tree Shrew (TD50=0.0269; Target Sites=liver)
+
+> <ActivityOutcome_CPDBAS_Dog_Primates>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <Note_CPDBAS>
+TD50_Rat_Note modified v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AFLATOXIN%20B1.html
+
+$$$$
+
+
+
+ 24 28 0 0 0 0 0 0 0 0 1 V2000
+ 6.7674 -1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7674 -3.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6244 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4723 -3.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6244 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4723 -2.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3202 -3.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3202 -5.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0593 -5.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2791 -4.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6244 -5.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9195 -1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0593 -3.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4814 -5.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0181 -4.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6244 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0716 -2.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2610 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9195 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9195 -3.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.7947 -6.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0716 -3.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9558 -5.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 12 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 21 1 0 0 0 0
+ 3 6 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 7 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 11 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 13 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 14 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 14 2 0 0 0 0
+ 11 22 1 0 0 0 0
+ 12 17 1 0 0 0 0
+ 12 20 2 0 0 0 0
+ 13 19 1 0 0 0 0
+ 15 18 1 0 0 0 0
+ 17 23 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 21 23 1 0 0 0 0
+ 22 24 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20036
+
+> <DSSTox_CID>
+36
+
+> <DSSTox_Generic_SID>
+20036
+
+> <DSSTox_FileID>
+37_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C17H12O7
+
+> <STRUCTURE_MolecularWeight>
+328.273
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+representative component in mixture
+
+> <TestSubstance_ChemicalName>
+Aflatoxin, crude
+
+> <TestSubstance_CASRN>
+1402-68-2
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture of aflatoxins, structure shown G1 [1165-39-5]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-(methyloxy)-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione
+
+> <STRUCTURE_SMILES>
+O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1
+
+> <STRUCTURE_InChI>
+InChI=1/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3
+
+> <STRUCTURE_InChIKey>
+XWIYFDMXXLINPU-UHFFFAOYAD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <TD50_Rat_mg>
+0.00299
+
+> <ActivityScore_CPDBAS_Rat>
+50
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active
+
+> <TargetSites_Rat_Male>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+0.343
+
+> <ActivityScore_CPDBAS_Mouse>
+50
+
+> <TargetSites_Mouse_Male>
+hematopoietic system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multispecies active
+
+> <Note_CPDBAS>
+TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AFLATOXIN,%20CRUDE.html
+
+$$$$
+
+
+
+ 0 0 0 0 0 0 0 0 0 0 1 V2000
+M END
+> <DSSTox_RID>
+20037
+
+> <DSSTox_Generic_SID>
+20037
+
+> <DSSTox_FileID>
+38_CPDBAS_v5c
+
+> <STRUCTURE_ChemicalType>
+no structure
+
+> <STRUCTURE_Shown>
+no structure
+
+> <TestSubstance_ChemicalName>
+Agar
+
+> <TestSubstance_CASRN>
+9002-18-0
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <STRUCTURE_InChI>
+InChI=1//
+
+> <STRUCTURE_InChIKey>
+MOSFIJXAXDLOML-UHFFFAOYAM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 230
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AGAR.html
+
+$$$$
+
+
+
+ 15 15 0 0 0 0 0 0 0 0 1 V2000
+ 5.7597 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1706 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7597 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6306 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4807 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.7038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3101 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6306 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2094 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3592 -0.6526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9096 -2.7245 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4807 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1706 -0.7148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9096 -0.0104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0802 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 2 0 0 0 0
+ 1 11 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 2 6 2 0 0 0 0
+ 2 13 1 0 0 0 0
+ 3 8 2 0 0 0 0
+ 3 14 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 12 2 0 0 0 0
+ 8 12 1 0 0 0 0
+ 9 15 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20038
+
+> <DSSTox_CID>
+38
+
+> <DSSTox_Generic_SID>
+20038
+
+> <DSSTox_FileID>
+39_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C11H11ClO3
+
+> <STRUCTURE_MolecularWeight>
+226.6562
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Alclofenac
+
+> <TestSubstance_CASRN>
+22131-79-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid
+
+> <STRUCTURE_SMILES>
+C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl
+
+> <STRUCTURE_Parent_SMILES>
+C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl
+
+> <STRUCTURE_InChI>
+InChI=1/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)/f/h13H
+
+> <STRUCTURE_InChIKey>
+ARHWPKZXBHOEEE-NDKGDYFDCL
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+Rat added v2a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALCLOFENAC.html
+
+$$$$
+
+
+
+ 12 11 0 0 0 0 0 0 0 0 1 V2000
+ 0.8456 -0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9938 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1497 -1.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2978 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4537 -1.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6019 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6019 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7578 -1.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7578 -3.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3343 -2.4825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6609 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 10 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20039
+
+> <DSSTox_CID>
+39
+
+> <DSSTox_Generic_SID>
+39223
+
+> <DSSTox_FileID>
+40_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H14N2O2S
+
+> <STRUCTURE_MolecularWeight>
+190.2633
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aldicarb
+
+> <TestSubstance_CASRN>
+116-06-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime
+
+> <STRUCTURE_SMILES>
+CC(C=NOC(=O)NC)(SC)C
+
+> <STRUCTURE_Parent_SMILES>
+CC(C=NOC(=O)NC)(SC)C
+
+> <STRUCTURE_InChI>
+InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H
+
+> <STRUCTURE_InChIKey>
+QGLZXHRNAYXIBU-RVKZGWQMDN
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 136
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALDICARB.html
+
+$$$$
+
+
+
+ 18 21 0 0 0 0 0 0 0 0 1 V2000
+ 4.3850 -2.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2104 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1821 -0.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1845 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3567 -1.7958 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5400 -3.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9188 -2.6568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8869 -3.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3887 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0615 -0.3260 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6126 -4.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1501 -2.7798 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3653 -3.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.6052 -4.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7073 -2.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2657 -4.4404 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5449 -5.2337 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 4 11 2 0 0 0 0
+ 4 12 1 0 0 0 0
+ 6 13 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 14 1 0 0 0 0
+ 7 15 1 0 0 0 0
+ 8 16 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 11 17 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 15 18 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20040
+
+> <DSSTox_CID>
+40
+
+> <DSSTox_Generic_SID>
+20040
+
+> <DSSTox_FileID>
+41_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H8Cl6
+
+> <STRUCTURE_MolecularWeight>
+364.9099
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aldrin
+
+> <TestSubstance_CASRN>
+309-00-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene
+
+> <STRUCTURE_SMILES>
+ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2
+
+> <STRUCTURE_Parent_SMILES>
+ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2
+
+> <STRUCTURE_InChI>
+InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2
+
+> <STRUCTURE_InChIKey>
+QBYJBZPUGVGKQQ-UHFFFAOYAT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <TD50_Mouse_mg>
+1.27
+
+> <TD50_Mouse_mmol>
+3.48031116722237E-03
+
+> <ActivityScore_CPDBAS_Mouse>
+56
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_BothSexes>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 21; final call in CPDB differs due to additional data
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALDRIN.html
+
+$$$$
+
+
+
+ 23 22 0 0 0 0 0 0 0 0 2 V2000
+ 13.2448 -7.3111 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 12.6753 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6753 -3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5230 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5230 -4.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3707 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3707 -3.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5230 -5.9867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8475 -5.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1853 -5.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5230 -7.3111 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.9138 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7615 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1523 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3046 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4569 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6092 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0661 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2184 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3707 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5230 -0.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6753 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 2 0 0 0 0
+ 3 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 4 22 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 10 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 19 1 0 0 0 0
+ 13 18 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 1 0 0 0 0
+M CHG 2 1 1 11 -1
+M END
+> <DSSTox_RID>
+20041
+
+> <DSSTox_CID>
+41
+
+> <DSSTox_Generic_SID>
+20041
+
+> <DSSTox_FileID>
+42_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C18H29NaO3S
+
+> <STRUCTURE_MolecularWeight>
+348.4758
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+salt Na
+
+> <STRUCTURE_Shown>
+representative isomer in mixture
+
+> <TestSubstance_ChemicalName>
+Alkylbenzenesulfonate, linear
+
+> <TestSubstance_CASRN>
+42615-29-2
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture of C10-13 alkylbenzenesulfonates average 11.6; with phenyl attachment varying in apprpx equal amounts between C-2,3,4,5 or 6; structure shown C12 attached at C2
+
+> <STRUCTURE_ChemicalName_IUPAC>
+sodium 4-(dodecan-2-yl)benzenesulfonate
+
+> <STRUCTURE_SMILES>
+O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)([O-])=O.[Na+]
+
+> <STRUCTURE_Parent_SMILES>
+O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)(O)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1/fC18H29O3S.Na/q-1;m
+
+> <STRUCTURE_InChIKey>
+GHRHULTYHYEOQB-MFZBKVKLCJ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+structure modified v5b
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALKYLBENZENESULFONATE,%20LINEAR.html
+
+$$$$
+
+
+
+ 14 13 0 0 0 0 0 0 0 0 2 V2000
+ 0.0000 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1547 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3093 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4640 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6186 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7733 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9152 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0699 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2245 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3792 -0.4949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5338 -1.1547 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 12.2063 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8740 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6885 -1.8271 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 14 1 0 0 0 0
+M CHG 2 11 1 14 -1
+M END
+> <DSSTox_RID>
+20042
+
+> <DSSTox_CID>
+42
+
+> <DSSTox_Generic_SID>
+20042
+
+> <DSSTox_FileID>
+43_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H27NO
+
+> <STRUCTURE_MolecularWeight>
+201.3489
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+representative isomer in mixture
+
+> <TestSubstance_ChemicalName>
+Alkyldimethylamine oxides, commercial grade
+
+> <TestSubstance_CASRN>
+NOCAS
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture, C10-16 [70592-80-2], C12-18 [68955-55-5], C12-16 [68439-70-3], C14-18 [68390-99-8], structure shown C-12
+
+> <STRUCTURE_ChemicalName_IUPAC>
+decyl(dimethyl)amine oxide
+
+> <STRUCTURE_SMILES>
+[O-][N+](C)(C)CCCCCCCCCC
+
+> <STRUCTURE_Parent_SMILES>
+[O-][N+](C)(C)CCCCCCCCCC
+
+> <STRUCTURE_InChI>
+InChI=1/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
+
+> <STRUCTURE_InChIKey>
+ZRKZFNZPJKEWPC-UHFFFAOYAU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALKYLDIMETHYLAMINE%20OXIDES,%20COMMERCIAL%20GRADE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 4.2744 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2901 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4278 -2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2095 -2.7532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3216 -1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9892 -0.6126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5773 -2.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7336 -2.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7336 -0.8810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8831 -2.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20043
+
+> <DSSTox_CID>
+43
+
+> <DSSTox_Generic_SID>
+20043
+
+> <DSSTox_FileID>
+44_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H6N4O3
+
+> <STRUCTURE_MolecularWeight>
+158.1164
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allantoin
+
+> <TestSubstance_CASRN>
+97-59-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-(2,5-dioxoimidazolidin-4-yl)urea
+
+> <STRUCTURE_SMILES>
+O=C1C(NC(=O)N1)NC(=O)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C(NC(=O)N1)NC(=O)N
+
+> <STRUCTURE_InChI>
+InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2
+
+> <STRUCTURE_InChIKey>
+POJWUDADGALRAB-BANUENCFCI
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLANTOIN.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -0.6638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20044
+
+> <DSSTox_CID>
+44
+
+> <DSSTox_Generic_SID>
+20044
+
+> <DSSTox_FileID>
+45_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H6O
+
+> <STRUCTURE_MolecularWeight>
+58.0791
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl alcohol
+
+> <TestSubstance_CASRN>
+107-18-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+prop-2-en-1-ol
+
+> <STRUCTURE_SMILES>
+C=CCO
+
+> <STRUCTURE_Parent_SMILES>
+C=CCO
+
+> <STRUCTURE_InChI>
+InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2
+
+> <STRUCTURE_InChIKey>
+XXROGKLTLUQVRX-UHFFFAOYAC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+Mutagenicity_SAL_CPDB added v3a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20ALCOHOL.html
+
+$$$$
+
+
+
+ 4 3 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1513 -0.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3061 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -0.6638 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20045
+
+> <DSSTox_CID>
+45
+
+> <DSSTox_Generic_SID>
+39231
+
+> <DSSTox_FileID>
+46_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H5Cl
+
+> <STRUCTURE_MolecularWeight>
+76.5248
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl chloride
+
+> <TestSubstance_CASRN>
+107-05-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-chloroprop-1-ene
+
+> <STRUCTURE_SMILES>
+C=CCCl
+
+> <STRUCTURE_Parent_SMILES>
+C=CCCl
+
+> <STRUCTURE_InChI>
+InChI=1/C3H5Cl/c1-2-3-4/h2H,1,3H2
+
+> <STRUCTURE_InChIKey>
+OSDWBNJEKMUWAV-UHFFFAOYAQ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+NTP bioassay inadequate
+
+> <TargetSites_Rat_Male>
+NTP bioassay inadequate
+
+> <TargetSites_Rat_Female>
+NTP bioassay inadequate
+
+> <ActivityOutcome_CPDBAS_Rat>
+inconclusive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <NTP_TechnicalReport>
+TR 73
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20CHLORIDE.html
+
+$$$$
+
+
+
+ 8 8 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1485 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3041 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4526 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6082 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7567 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4231 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0895 -1.1485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 8 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20046
+
+> <DSSTox_CID>
+46
+
+> <DSSTox_Generic_SID>
+39232
+
+> <DSSTox_FileID>
+47_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H10O2
+
+> <STRUCTURE_MolecularWeight>
+114.1424
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl glycidyl ether
+
+> <TestSubstance_CASRN>
+106-92-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-[(allyloxy)methyl]oxirane
+
+> <STRUCTURE_SMILES>
+C=CCOCC1CO1
+
+> <STRUCTURE_Parent_SMILES>
+C=CCOCC1CO1
+
+> <STRUCTURE_InChI>
+InChI=1/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2
+
+> <STRUCTURE_InChIKey>
+LSWYGACWGAICNM-UHFFFAOYAR
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <TD50_Mouse_mg>
+182
+
+> <TD50_Mouse_mmol>
+1.59449950237598
+
+> <ActivityScore_CPDBAS_Mouse>
+26
+
+> <TargetSites_Mouse_Male>
+nasal cavity
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 376
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20GLYCIDYL%20ETHER.html
+
+$$$$
+
+
+
+ 6 5 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1525 -1.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3050 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4575 -1.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6099 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7624 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20047
+
+> <DSSTox_CID>
+47
+
+> <DSSTox_Generic_SID>
+20047
+
+> <DSSTox_FileID>
+48_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H5NS
+
+> <STRUCTURE_MolecularWeight>
+99.1542
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl isothiocyanate
+
+> <TestSubstance_CASRN>
+57-06-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-isothiocyanatoprop-1-ene
+
+> <STRUCTURE_SMILES>
+C=CCN=C=S
+
+> <STRUCTURE_Parent_SMILES>
+C=CCN=C=S
+
+> <STRUCTURE_InChI>
+InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
+
+> <STRUCTURE_InChIKey>
+ZOJBYZNEUISWFT-UHFFFAOYAS
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+96
+
+> <TD50_Rat_mmol>
+0.968188942072045
+
+> <ActivityScore_CPDBAS_Rat>
+26
+
+> <TargetSites_Rat_Male>
+urinary bladder
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 234
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20ISOTHIOCYANATE.html
+
+$$$$
+
+
+
+ 10 9 0 0 0 0 0 0 0 0 1 V2000
+ 4.6087 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6087 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7629 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9171 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9171 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0713 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4626 -1.9936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3084 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1542 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20048
+
+> <DSSTox_CID>
+48
+
+> <DSSTox_Generic_SID>
+39233
+
+> <DSSTox_FileID>
+49_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H14O2
+
+> <STRUCTURE_MolecularWeight>
+142.1956
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allyl isovalerate
+
+> <TestSubstance_CASRN>
+2835-39-4
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+allyl 3-methylbutanoate
+
+> <STRUCTURE_SMILES>
+O=C(CC(C)C)OCC=C
+
+> <STRUCTURE_Parent_SMILES>
+O=C(CC(C)C)OCC=C
+
+> <STRUCTURE_InChI>
+InChI=1/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3
+
+> <STRUCTURE_InChIKey>
+HOMAGVUCNZNWBC-UHFFFAOYAF
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+123
+
+> <TD50_Rat_mmol>
+0.865005668248525
+
+> <ActivityScore_CPDBAS_Rat>
+26
+
+> <TargetSites_Rat_Male>
+hematopoietic system
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+62.8
+
+> <TD50_Mouse_mmol>
+0.441645170455345
+
+> <ActivityScore_CPDBAS_Mouse>
+32
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+hematopoietic system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 253
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYL%20ISOVALERATE.html
+
+$$$$
+
+
+
+ 9 8 0 0 0 0 0 0 0 0 1 V2000
+ 4.6080 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4560 -2.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -1.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3040 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4560 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1520 -2.6588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6080 -0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 9 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 2 0 0 0 0
+ 7 8 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20049
+
+> <DSSTox_CID>
+49
+
+> <DSSTox_Generic_SID>
+20049
+
+> <DSSTox_FileID>
+50_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C4H7N3O2
+
+> <STRUCTURE_MolecularWeight>
+129.1182
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Allyl-1-nitrosourea
+
+> <TestSubstance_CASRN>
+760-56-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-nitroso-1-prop-2-en-1-ylurea
+
+> <STRUCTURE_SMILES>
+NC(=O)N(CC=C)N=O
+
+> <STRUCTURE_Parent_SMILES>
+NC(=O)N(CC=C)N=O
+
+> <STRUCTURE_InChI>
+InChI=1/C4H7N3O2/c1-2-3-7(6-9)4(5)8/h2H,1,3H2,(H2,5,8)/f/h5H2
+
+> <STRUCTURE_InChIKey>
+WBBDVRPSJSJSPC-GLFQYTTQCA
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+0.341
+
+> <TD50_Rat_mmol>
+2.64099096796579E-03
+
+> <ActivityScore_CPDBAS_Rat>
+52
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+large intestine; lung; stomach
+
+> <TargetSites_Rat_Female>
+mammary gland; stomach; uterus
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-ALLYL-1-NITROSOUREA.html
+
+$$$$
+
+
+
+ 7 5 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1521 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3042 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4563 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6084 -0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5945 -1.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9263 -1.9954 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 6 7 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20050
+
+> <DSSTox_CID>
+50
+
+> <DSSTox_Generic_SID>
+20050
+
+> <DSSTox_FileID>
+51_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H9ClN2
+
+> <STRUCTURE_MolecularWeight>
+108.5705
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Allylhydrazine.HCl
+
+> <TestSubstance_CASRN>
+52207-83-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [7422-78-8]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+prop-2-en-1-ylhydrazine hydrochloride
+
+> <STRUCTURE_SMILES>
+C=CCNN.HCl
+
+> <STRUCTURE_Parent_SMILES>
+C=CCNN
+
+> <STRUCTURE_InChI>
+InChI=1/C3H8N2.ClH/c1-2-3-5-4;/h2,5H,1,3-4H2;1H
+
+> <STRUCTURE_InChIKey>
+PWGPATVPEGLIAN-UHFFFAOYAO
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+34.2
+
+> <TD50_Mouse_mmol>
+0.315002694101989
+
+> <ActivityScore_CPDBAS_Mouse>
+34
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+lung
+
+> <TargetSites_Mouse_Female>
+lung; vascular system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALLYLHYDRAZINE.HCl.html
+
+$$$$
+
+
+
+ 12 8 0 0 0 0 0 0 0 0 2 V2000
+ 5.3200 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3200 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3200 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9900 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.6500 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.3300 -2.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3300 -1.3300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3300 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.6600 -1.3300 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 3.3250 -3.9900 0.0000 Al 0 1 0 0 0 0 0 0 0 0 0 0
+ 1.9950 -3.9900 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 10 1 0 0 0 0
+M CHG 6 4 -1 5 -1 9 -1 10 -1 11 3 12 1
+M END
+> <DSSTox_RID>
+20051
+
+> <DSSTox_CID>
+51
+
+> <DSSTox_Generic_SID>
+39234
+
+> <DSSTox_FileID>
+52_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+AlKO8S2
+
+> <STRUCTURE_MolecularWeight>
+258.18674
+
+> <STRUCTURE_ChemicalType>
+inorganic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aluminum potassium sulfate
+
+> <TestSubstance_CASRN>
+10043-67-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+aluminum potassium sulfate
+
+> <STRUCTURE_SMILES>
+O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+]
+
+> <STRUCTURE_InChI>
+InChI=1/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4/fAl.K.2O4S/q2m;2*-2
+
+> <STRUCTURE_InChIKey>
+GRLPQNLYRHEGIJ-MHPHYJPNCZ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ALUMINUM%20POTASSIUM%20SULFATE.html
+
+$$$$
+
+
+
+ 19 21 0 0 0 0 0 0 0 0 1 V2000
+ 3.4588 -5.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4588 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6036 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9095 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9095 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6036 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4588 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4588 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3059 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3059 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0624 -3.9909 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7566 -5.3212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 19 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 18 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 17 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20052
+
+> <DSSTox_CID>
+52
+
+> <DSSTox_Generic_SID>
+39235
+
+> <DSSTox_FileID>
+53_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H7Br2NO2
+
+> <STRUCTURE_MolecularWeight>
+381.0189
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Amino-2,4-dibromoanthraquinone
+
+> <TestSubstance_CASRN>
+81-49-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-amino-2,4-dibromo-9,10-anthraquinone
+
+> <STRUCTURE_SMILES>
+O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N
+
+> <STRUCTURE_InChI>
+InChI=1/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2
+
+> <STRUCTURE_InChIKey>
+ZINRVIQBCHAZMM-UHFFFAOYAC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+46
+
+> <TD50_Rat_mmol>
+0.120728919221592
+
+> <ActivityScore_CPDBAS_Rat>
+35
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+kidney; large intestine; liver; urinary bladder
+
+> <TargetSites_Rat_Female>
+kidney; large intestine; liver; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+477
+
+> <TD50_Mouse_mmol>
+1.25190640149347
+
+> <ActivityScore_CPDBAS_Mouse>
+27
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver; lung; stomach
+
+> <TargetSites_Mouse_Female>
+liver; lung; stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 383
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-AMINO-2,4-DIBROMOANTHRAQUINONE.html
+
+$$$$
+
+
+
+ 14 14 0 0 0 0 0 0 0 0 1 V2000
+ 5.9919 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3210 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9919 -2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3210 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9977 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3268 -2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9977 -1.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9942 -2.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3326 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9942 -4.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3245 -2.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9861 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.3187 -3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20053
+
+> <DSSTox_CID>
+53
+
+> <DSSTox_Generic_SID>
+20053
+
+> <DSSTox_FileID>
+54_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H14N2O2
+
+> <STRUCTURE_MolecularWeight>
+194.2304
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Amino-4-ethoxyacetanilide
+
+> <TestSubstance_CASRN>
+17026-81-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+N-[3-amino-4-(ethyloxy)phenyl]acetamide
+
+> <STRUCTURE_SMILES>
+NC1=C(C=CC(=C1)NC(=O)C)OCC
+
+> <STRUCTURE_Parent_SMILES>
+NC1=C(C=CC(=C1)NC(=O)C)OCC
+
+> <STRUCTURE_InChI>
+InChI=1/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)/f/h12H
+
+> <STRUCTURE_InChIKey>
+XTXFAVHDQCHWCS-XWKXFZRBCV
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <TD50_Mouse_mg>
+2070
+
+> <TD50_Mouse_mmol>
+10.6574460022736
+
+> <ActivityScore_CPDBAS_Mouse>
+17
+
+> <TargetSites_Mouse_Male>
+thyroid gland
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 112
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-4-ETHOXYACETANILIDE.html
+
+$$$$
+
+
+
+ 18 19 0 0 0 0 0 0 0 0 1 V2000
+ 3.6099 -7.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1990 -6.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0854 -5.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4149 -5.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9548 -4.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.2763 -4.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0579 -5.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5180 -6.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1965 -6.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9637 -3.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8114 -3.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6591 -3.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6591 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8114 -1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9637 -1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8114 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3296 -3.8195 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 11 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 2 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+ 17 18 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20054
+
+> <DSSTox_CID>
+54
+
+> <DSSTox_Generic_SID>
+20054
+
+> <DSSTox_FileID>
+55_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H15ClN2
+
+> <STRUCTURE_MolecularWeight>
+246.7353
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Amino-9-ethylcarbazole.HCl
+
+> <TestSubstance_CASRN>
+6109-97-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [132-32-1]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+9-ethyl-9H-carbazol-3-amine hydrochloride
+
+> <STRUCTURE_SMILES>
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)
+
+> <STRUCTURE_InChI>
+InChI=1/C14H14N2.ClH/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16;/h3-9H,2,15H2,1H3;1H
+
+> <STRUCTURE_InChIKey>
+UUYSTZWIFZYHRM-UHFFFAOYAB
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+57.2
+
+> <TD50_Rat_mmol>
+0.231827387487725
+
+> <ActivityScore_CPDBAS_Rat>
+32
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+ear Zymbals gland; liver; skin
+
+> <TargetSites_Rat_Female>
+ear Zymbals gland; liver; uterus
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+38.6
+
+> <TD50_Mouse_mmol>
+0.156442957290667
+
+> <ActivityScore_CPDBAS_Mouse>
+37
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 93
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE.HCl.html
+
+$$$$
+
+
+
+ 16 18 0 0 0 0 0 0 0 0 1 V2000
+ 2.8854 -1.7137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0066 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.1011 -2.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6584 -3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9547 -3.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0066 -5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.0312 -4.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3168 -1.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6738 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6738 -5.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2469 -3.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3934 -2.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3235 -4.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6145 -0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3475 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 15 1 0 0 0 0
+ 2 4 2 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 5 7 1 0 0 0 0
+ 6 10 2 0 0 0 0
+ 7 11 2 0 0 0 0
+ 8 13 2 0 0 0 0
+ 9 12 2 0 0 0 0
+ 10 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20055
+
+> <DSSTox_CID>
+55
+
+> <DSSTox_Generic_SID>
+20055
+
+> <DSSTox_FileID>
+56_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H15N2
+
+> <STRUCTURE_MolecularWeight>
+210.2744
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+representative component in mixture
+
+> <TestSubstance_ChemicalName>
+3-Amino-9-ethylcarbazole mixture
+
+> <TestSubstance_CASRN>
+NOCAS
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture, structure shown 3-Amino-9-ethylcarbazole [132-32-1]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+9-ethyl-9H-carbazol-3-amine
+
+> <STRUCTURE_SMILES>
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)
+
+> <STRUCTURE_Parent_SMILES>
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)
+
+> <STRUCTURE_InChI>
+InChI=1/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3
+
+> <STRUCTURE_InChIKey>
+OXEUETBFKVCRNP-UHFFFAOYAV
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+26.4
+
+> <ActivityScore_CPDBAS_Rat>
+50
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active
+
+> <TargetSites_Rat_Male>
+ear Zymbals gland; liver; skin
+
+> <TargetSites_Rat_Female>
+ear Zymbals gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+38
+
+> <ActivityScore_CPDBAS_Mouse>
+50
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <Note_CPDBAS>
+TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture
+
+> <NTP_TechnicalReport>
+TR 93
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE%20MIXTURE.html
+
+$$$$
+
+
+
+ 20 21 0 0 0 0 0 0 0 0 1 V2000
+ 14.3944 -3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.1277 -2.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.8542 -1.6410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.1345 -3.8289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.8822 -3.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8026 -4.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.7230 -3.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4563 -3.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4775 -2.9365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2108 -3.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2176 -2.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9509 -2.8789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9720 -1.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6621 -2.2599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8925 -0.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1016 -0.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2531 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1405 -2.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4648 -2.1592 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 20 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 19 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 17 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 17 18 1 0 0 0 0
+ 19 20 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20056
+
+> <DSSTox_CID>
+56
+
+> <DSSTox_Generic_SID>
+39236
+
+> <DSSTox_FileID>
+57_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H14N8S3
+
+> <STRUCTURE_MolecularWeight>
+330.4561
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Amino-4-[2-[(2-guanidinothiazol-4-yl)methylthio], ethylamino]-1,2,5-thiadiazole
+
+> <TestSubstance_CASRN>
+78441-84-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+BL-6341
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-{4-[({2-[(4-amino-1,2,5-thiadiazol-3-yl)amino]ethyl}sulfanyl)methyl]-1,3-thiazol-2-yl}guanidine
+
+> <STRUCTURE_SMILES>
+N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1
+
+> <STRUCTURE_Parent_SMILES>
+N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1
+
+> <STRUCTURE_InChI>
+InChI=1/C9H14N8S3/c10-6-7(17-20-16-6)13-1-2-18-3-5-4-19-9(14-5)15-8(11)12/h4H,1-3H2,(H2,10,16)(H,13,17)(H4,11,12,14,15)/f/h11,13,15H,10,12H2
+
+> <STRUCTURE_InChIKey>
+MOMKQYRYLQUFMV-GVMYFUFNCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+4990
+
+> <TD50_Rat_mmol>
+15.1003416187506
+
+> <ActivityScore_CPDBAS_Rat>
+14
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+stomach
+
+> <TargetSites_Rat_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <Note_CPDBAS>
+Rat added v2a; CPDB lists HCl complex in some instances in tables but referenced study for this chemical does not specify HCl complex - parent is assumed correct
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINO-4-[2-[(2-GUANIDINOTHIAZOL-4-YL)METHYLTHIO].html
+
+$$$$
+
+
+
+ 18 20 0 0 0 0 0 0 0 0 1 V2000
+ 4.6526 -4.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9902 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6526 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9853 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6477 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9853 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6526 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9902 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6575 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9951 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9951 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6575 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9951 -4.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6624 -4.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6624 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9804 -1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6477 -3.4555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 18 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 17 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+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
+
+> <TD50_Rat_mg>
+59.2
+
+> <TD50_Rat_mmol>
+0.249522345948402
+
+> <ActivityScore_CPDBAS_Rat>
+32
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+kidney; liver
+
+> <TargetSites_Rat_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+174
+
+> <TD50_Mouse_mmol>
+0.733393381672668
+
+> <ActivityScore_CPDBAS_Mouse>
+30
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 111
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-AMINO-2-METHYLANTHRAQUINONE.html
+
+$$$$
+
+
+
+ 14 15 0 0 0 0 0 0 0 0 2 V2000
+ 2.3652 -3.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1511 -2.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2950 -1.4299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5900 -1.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2555 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5865 -2.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4768 -1.4569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6908 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5469 -3.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2430 -3.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8419 -1.3310 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.8419 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.9931 -1.9965 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 10 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 13 1 0 0 0 0
+M CHG 2 11 1 13 -1
+M END
+> <DSSTox_RID>
+20058
+
+> <DSSTox_CID>
+58
+
+> <DSSTox_Generic_SID>
+20058
+
+> <DSSTox_FileID>
+59_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H4N4O4
+
+> <STRUCTURE_MolecularWeight>
+196.122
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole
+
+> <TestSubstance_CASRN>
+3775-55-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine
+
+> <STRUCTURE_SMILES>
+O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N
+
+> <STRUCTURE_Parent_SMILES>
+O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N
+
+> <STRUCTURE_InChI>
+InChI=1/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2
+
+> <STRUCTURE_InChIKey>
+VTWQUFUBSCXPOW-IAUQMDSZCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+3.67
+
+> <TD50_Rat_mmol>
+1.87128420065062E-02
+
+> <ActivityScore_CPDBAS_Rat>
+44
+
+> <TargetSites_Rat_Female>
+kidney; lung; mammary gland; stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOLE.html
+
+$$$$
+
+
+
+ 14 15 0 0 0 0 0 0 0 0 2 V2000
+ 8.4233 -3.5294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5389 -2.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2248 -2.6870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6857 -1.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3970 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4957 -2.1985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2743 -1.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0698 -1.9626 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1877 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 0.9266 -3.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5523 -0.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6713 -0.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8168 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 14 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 13 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 12 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 11 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 10 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 13 14 1 0 0 0 0
+M CHG 2 8 1 9 -1
+M END
+> <DSSTox_RID>
+20059
+
+> <DSSTox_CID>
+59
+
+> <DSSTox_Generic_SID>
+20059
+
+> <DSSTox_FileID>
+60_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H4N4O3S
+
+> <STRUCTURE_MolecularWeight>
+212.1826
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole
+
+> <TestSubstance_CASRN>
+712-68-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine
+
+> <STRUCTURE_SMILES>
+NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1
+
+> <STRUCTURE_InChI>
+InChI=1/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2
+
+> <STRUCTURE_InChIKey>
+SXZZHGJWUBJKHH-IAUQMDSZCG
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+0.662
+
+> <TD50_Rat_mmol>
+3.11995422810353E-03
+
+> <ActivityScore_CPDBAS_Rat>
+52
+
+> <TargetSites_Rat_Female>
+kidney; lung; mammary gland; stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE.html
+
+$$$$
+
+
+
+ 14 15 0 0 0 0 0 0 0 0 2 V2000
+ 5.7002 -2.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4855 -1.6853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7473 -2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7473 -3.4236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4855 -3.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8238 -1.3147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3678 -2.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5825 -3.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3207 -3.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3207 -2.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5825 -1.6853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2442 -1.3147 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.7912 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.4471 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 2 0 0 0 0
+ 1 7 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 6 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 11 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 2 0 0 0 0
+M CHG 2 12 1 13 -1
+M END
+> <DSSTox_RID>
+20060
+
+> <DSSTox_CID>
+60
+
+> <DSSTox_Generic_SID>
+39237
+
+> <DSSTox_FileID>
+61_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H5N3O3S
+
+> <STRUCTURE_MolecularWeight>
+211.1948
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-4-(5-nitro-2-furyl)thiazole
+
+> <TestSubstance_CASRN>
+38514-71-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-(5-nitrofuran-2-yl)-1,3-thiazol-2-amine
+
+> <STRUCTURE_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1
+
+> <STRUCTURE_InChI>
+InChI=1/C7H5N3O3S/c8-7-9-4(3-14-7)5-1-2-6(13-5)10(11)12/h1-3H,(H2,8,9)/f/h8H2
+
+> <STRUCTURE_InChIKey>
+ZAVLMIGIVYJYMU-FSHFIPFOCT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+5.85
+
+> <TD50_Rat_mmol>
+2.76995456327523E-02
+
+> <ActivityScore_CPDBAS_Rat>
+42
+
+> <TargetSites_Rat_Female>
+stomach; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+7.87
+
+> <TD50_Mouse_mmol>
+3.72641750649164E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+44
+
+> <TargetSites_Mouse_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-4-(5-NITRO-2-FURYL)THIAZOLE.html
+
+$$$$
+
+
+
+ 16 17 0 0 0 0 0 0 0 0 2 V2000
+ 0.0000 -7.5449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4042 -6.3035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.7130 -6.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1172 -7.5449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0586 -8.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0586 -9.6236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.4829 -5.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8109 -5.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.8310 -3.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7637 -2.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9859 -2.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8135 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1014 -4.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3227 -0.9239 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 7.5930 -0.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3988 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 13 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 14 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 14 15 2 0 0 0 0
+ 14 16 1 0 0 0 0
+M CHG 2 14 1 16 -1
+M END
+> <DSSTox_RID>
+20061
+
+> <DSSTox_CID>
+61
+
+> <DSSTox_Generic_SID>
+20061
+
+> <DSSTox_FileID>
+62_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H6N4O4
+
+> <STRUCTURE_MolecularWeight>
+222.1598
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+trans-5-Amino-3[2-(5-nitro-2-furyl)vinyl]-1,2,4-oxadiazole
+
+> <TestSubstance_CASRN>
+28754-68-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine
+
+> <STRUCTURE_SMILES>
+NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1
+
+> <STRUCTURE_InChI>
+InChI=1/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)/b3-1+/f/h9H2
+
+> <STRUCTURE_InChIKey>
+RMZNNIOKNRDECR-OYGOROAMDP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+112
+
+> <TD50_Mouse_mmol>
+0.504141613379198
+
+> <ActivityScore_CPDBAS_Mouse>
+32
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+hematopoietic system; stomach
+
+> <TargetSites_Mouse_Female>
+hematopoietic system; stomach
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/trans-5-AMINO-3[2-(5-NITRO-2-FURYL)VINYL]-1,2,4-OX.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 2 V2000
+ 0.0000 -3.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6642 -2.3037 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.9925 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6567 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9910 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6552 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9910 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6567 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9835 -2.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6552 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1488 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 7 8 2 0 0 0 0
+M CHG 2 2 1 11 -1
+M END
+> <DSSTox_RID>
+20062
+
+> <DSSTox_CID>
+62
+
+> <DSSTox_Generic_SID>
+20062
+
+> <DSSTox_FileID>
+63_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H6N2O3
+
+> <STRUCTURE_MolecularWeight>
+154.1234
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-4-nitrophenol
+
+> <TestSubstance_CASRN>
+99-57-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-4-nitrophenol
+
+> <STRUCTURE_SMILES>
+O=[N+](C1=CC(=C(C=C1)O)N)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+O=[N+](C1=CC(=C(C=C1)O)N)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2
+
+> <STRUCTURE_InChIKey>
+VLZVIIYRNMWPSN-UHFFFAOYAN
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+839
+
+> <TD50_Rat_mmol>
+5.44368992638366
+
+> <ActivityScore_CPDBAS_Rat>
+18
+
+> <TargetSites_Rat_Male>
+kidney
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 339
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-4-NITROPHENOL.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 2 V2000
+ 0.0000 -3.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6642 -2.3037 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.9925 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6567 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9910 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6552 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9910 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6567 -3.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9835 -2.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6552 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1488 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 9 1 0 0 0 0
+ 7 8 2 0 0 0 0
+M CHG 2 2 1 11 -1
+M END
+> <DSSTox_RID>
+20063
+
+> <DSSTox_CID>
+63
+
+> <DSSTox_Generic_SID>
+20063
+
+> <DSSTox_FileID>
+64_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H6N2O3
+
+> <STRUCTURE_MolecularWeight>
+154.1234
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-5-nitrophenol
+
+> <TestSubstance_CASRN>
+121-88-0
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-5-nitrophenol
+
+> <STRUCTURE_SMILES>
+O=[N+](C1=CC(=C(C=C1)N)O)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+O=[N+](C1=CC(=C(C=C1)N)O)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2
+
+> <STRUCTURE_InChIKey>
+DOPJTDJKZNWLRB-UHFFFAOYAU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+111
+
+> <TD50_Rat_mmol>
+0.720202123752785
+
+> <ActivityScore_CPDBAS_Rat>
+27
+
+> <TargetSites_Rat_Male>
+pancreas
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 334
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-NITROPHENOL.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 2 V2000
+ 1.9968 -4.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6577 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9968 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6577 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9889 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6544 -2.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9889 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6544 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6656 -2.3039 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1543 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+M CHG 2 9 1 11 -1
+M END
+> <DSSTox_RID>
+20064
+
+> <DSSTox_CID>
+64
+
+> <DSSTox_Generic_SID>
+20064
+
+> <DSSTox_FileID>
+65_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H6N2O3
+
+> <STRUCTURE_MolecularWeight>
+154.1234
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Amino-2-nitrophenol
+
+> <TestSubstance_CASRN>
+119-34-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-amino-2-nitrophenol
+
+> <STRUCTURE_SMILES>
+OC1=C(C=C(C=C1)N)[N+](=O)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+OC1=C(C=C(C=C1)N)[N+](=O)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2
+
+> <STRUCTURE_InChIKey>
+WHODQVWERNSQEO-UHFFFAOYAM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+309
+
+> <TD50_Rat_mmol>
+2.00488699314965
+
+> <ActivityScore_CPDBAS_Rat>
+23
+
+> <TargetSites_Rat_Male>
+urinary bladder
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <NTP_TechnicalReport>
+TR 94
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-AMINO-2-NITROPHENOL.html
+
+$$$$
+
+
+
+ 15 16 0 0 0 0 0 0 0 0 2 V2000
+ 3.1238 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3406 -2.2222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0747 -1.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0747 -0.4827 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3406 -0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4535 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1184 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4480 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1129 -1.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4480 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1184 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4426 -1.1475 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 9.1074 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 9.1074 -2.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 2 0 0 0 0
+ 1 7 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 6 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 12 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 2 0 0 0 0
+M CHG 2 13 1 14 -1
+M END
+> <DSSTox_RID>
+20065
+
+> <DSSTox_CID>
+65
+
+> <DSSTox_Generic_SID>
+39238
+
+> <DSSTox_FileID>
+66_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H7N3O2S
+
+> <STRUCTURE_MolecularWeight>
+221.2332
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-4-(p-nitrophenyl)thiazole
+
+> <TestSubstance_CASRN>
+2104-09-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-(4-nitrophenyl)-1,3-thiazol-2-amine
+
+> <STRUCTURE_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1
+
+> <STRUCTURE_InChI>
+InChI=1/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)/f/h10H2
+
+> <STRUCTURE_InChIKey>
+RIKJWJIWXCUKQV-GIMVELNWCN
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+9.95
+
+> <TD50_Mouse_mmol>
+4.49751664759177E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+43
+
+> <TargetSites_Mouse_Female>
+hematopoietic system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-4-(p-NITROPHENYL)THIAZOLE.html
+
+$$$$
+
+
+
+ 9 9 0 0 0 0 0 0 0 0 2 V2000
+ 5.1188 -0.2969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4533 -1.4486 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 3.1225 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3393 -2.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0749 -2.1141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0749 -0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3393 -0.3737 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1188 -2.6003 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 8 1 0 0 0 0
+M CHG 2 2 1 9 -1
+M END
+> <DSSTox_RID>
+20066
+
+> <DSSTox_CID>
+66
+
+> <DSSTox_Generic_SID>
+20066
+
+> <DSSTox_FileID>
+67_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C3H3N3O2S
+
+> <STRUCTURE_MolecularWeight>
+145.1398
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-5-nitrothiazole
+
+> <TestSubstance_CASRN>
+121-66-4
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-nitro-1,3-thiazol-2-amine
+
+> <STRUCTURE_SMILES>
+O=[N+](C1=CN=C(S1)N)[O-]
+
+> <STRUCTURE_Parent_SMILES>
+O=[N+](C1=CN=C(S1)N)[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)/f/h4H2
+
+> <STRUCTURE_InChIKey>
+MIHADVKEHAFNPG-LGEMBHMGCP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+44.6
+
+> <TD50_Rat_mmol>
+0.307289937012453
+
+> <ActivityScore_CPDBAS_Rat>
+31
+
+> <TargetSites_Rat_Male>
+no positive results; NTP assigned level of evidence positive
+
+> <TargetSites_Rat_Female>
+kidney; lung; mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <Note_CPDBAS>
+TargetSites_Rat_Male modified v3a
+
+> <NTP_TechnicalReport>
+TR 53; final call in CPDB differs due to additional data; NTP-assigned level of evidence of carcinogenicity is "positive" in male rat; noting that "these experiments were particularly difficult to evaluate".
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-NITROTHIAZOLE.html
+
+$$$$
+
+
+
+ 16 16 0 0 0 0 0 0 0 0 1 V2000
+ 3.1225 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3401 -3.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0740 -3.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.7911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0740 -1.6786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3401 -1.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7526 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4526 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1212 -1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4513 -1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.1128 -2.3401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4513 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1212 -3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.5493 -5.2563 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6944 -5.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3970 -5.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 13 2 0 0 0 0
+ 9 10 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20067
+
+> <DSSTox_CID>
+67
+
+> <DSSTox_Generic_SID>
+20067
+
+> <DSSTox_FileID>
+68_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H10MgN2O4
+
+> <STRUCTURE_MolecularWeight>
+234.494
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex Mg(OH)2
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Amino-5-phenyl-2-oxazolin-4-one + Mg(OH)2
+
+> <TestSubstance_CASRN>
+18968-99-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [2152-34-3]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-5-phenyl-1,3-oxazol-4(5H)-one - dihydroxymagnesium (1:1)
+
+> <STRUCTURE_SMILES>
+NC1=NC(C(C2=CC=CC=C2)O1)=O.O[Mg]O
+
+> <STRUCTURE_Parent_SMILES>
+NC1=NC(C(C2=CC=CC=C2)O1)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C9H8N2O2.Mg.2H2O/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;;;/h1-5,7H,(H2,10,11,12);;2*1H2/q;+2;;/p-2/fC9H8N2O2.Mg.2HO/h10H2;;2*1h/q;m;2*-1/rC9H8N2O2.H2MgO2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;2-1-3/h1-5,7H,(H2,10,11,12);2-3H/f/h10H2;
+
+> <STRUCTURE_InChIKey>
+JOPOQPCBCUIPFX-VWMXNRJTCY
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINO-5-PHENYL-2-OXAZOLIN-4-ONE%20+%20Mg(OH)2.html
+
+$$$$
+
+
+
+ 17 19 0 0 0 0 0 0 0 0 1 V2000
+ 3.3283 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3283 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9954 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3329 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9954 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3283 -4.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9907 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3236 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9861 -4.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9861 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3236 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9861 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3190 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9814 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3190 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 17 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20068
+
+> <DSSTox_CID>
+68
+
+> <DSSTox_Generic_SID>
+20068
+
+> <DSSTox_FileID>
+69_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H9NO2
+
+> <STRUCTURE_MolecularWeight>
+223.2268
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Aminoanthraquinone
+
+> <TestSubstance_CASRN>
+117-79-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-amino-9,10-anthraquinone
+
+> <STRUCTURE_SMILES>
+O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N
+
+> <STRUCTURE_InChI>
+InChI=1/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2
+
+> <STRUCTURE_InChIKey>
+XOGPDSATLSAZEK-UHFFFAOYAH
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+101
+
+> <TD50_Rat_mmol>
+0.452454633583423
+
+> <ActivityScore_CPDBAS_Rat>
+29
+
+> <TargetSites_Rat_Male>
+liver
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+1190
+
+> <TD50_Mouse_mmol>
+5.33090112835914
+
+> <ActivityScore_CPDBAS_Mouse>
+20
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+hematopoietic system; liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 144
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINOANTHRAQUINONE.html
+
+$$$$
+
+
+
+ 17 18 0 0 0 0 0 0 0 0 1 V2000
+ 2.6631 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9948 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6631 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9948 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6683 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6683 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9896 -2.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6579 -3.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9844 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6527 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9793 -2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6475 -3.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9793 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6527 -4.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9741 -3.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6475 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 10 15 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 12 17 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 16 1 0 0 0 0
+ 14 15 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20069
+
+> <DSSTox_CID>
+69
+
+> <DSSTox_Generic_SID>
+20069
+
+> <DSSTox_FileID>
+70_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H15N3
+
+> <STRUCTURE_MolecularWeight>
+225.289
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+o-Aminoazotoluene
+
+> <TestSubstance_CASRN>
+97-56-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-methyl-4-[(E)-(2-methylphenyl)diazenyl]aniline
+
+> <STRUCTURE_SMILES>
+CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C
+
+> <STRUCTURE_Parent_SMILES>
+CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C
+
+> <STRUCTURE_InChI>
+InChI=1/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+
+
+> <STRUCTURE_InChIKey>
+PFRYFZZSECNQOL-WUKNDPDIBU
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+4.04
+
+> <TD50_Rat_mmol>
+1.79325222270062E-02
+
+> <ActivityScore_CPDBAS_Rat>
+44
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+liver
+
+> <TargetSites_Rat_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/o-AMINOAZOTOLUENE.html
+
+$$$$
+
+
+
+ 9 8 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1544 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1544 -1.9939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3088 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4632 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6095 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7639 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9183 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0727 -0.6620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20070
+
+> <DSSTox_CID>
+70
+
+> <DSSTox_Generic_SID>
+20070
+
+> <DSSTox_FileID>
+71_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H13NO2
+
+> <STRUCTURE_MolecularWeight>
+131.1742
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+6-Aminocaproic acid
+
+> <TestSubstance_CASRN>
+60-32-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+6-aminohexanoic acid
+
+> <STRUCTURE_SMILES>
+OC(=O)CCCCCN
+
+> <STRUCTURE_Parent_SMILES>
+OC(=O)CCCCCN
+
+> <STRUCTURE_InChI>
+InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H
+
+> <STRUCTURE_InChIKey>
+SLXKOJJOQWFEFD-FZOZFQFYCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/6-AMINOCAPROIC%20ACID.html
+
+$$$$
+
+
+
+ 13 14 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.1562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3316 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9935 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3251 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9869 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3251 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9935 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3186 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9804 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3120 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9739 -1.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3120 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9804 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20071
+
+> <DSSTox_CID>
+71
+
+> <DSSTox_Generic_SID>
+20071
+
+> <DSSTox_FileID>
+72_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H11N
+
+> <STRUCTURE_MolecularWeight>
+169.2224
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Aminodiphenyl
+
+> <TestSubstance_CASRN>
+92-67-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+biphenyl-4-amine
+
+> <STRUCTURE_SMILES>
+NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_Parent_SMILES>
+NC1=CC=C(C=C1)C2=CC=CC=C2
+
+> <STRUCTURE_InChI>
+InChI=1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2
+
+> <STRUCTURE_InChIKey>
+DMVOXQPQNTYEKQ-UHFFFAOYAX
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Mouse_mg>
+2.1
+
+> <TD50_Mouse_mmol>
+1.24097046253924E-02
+
+> <ActivityScore_CPDBAS_Mouse>
+50
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver; urinary bladder
+
+> <TargetSites_Mouse_Female>
+liver; urinary bladder
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.html
+
+$$$$
+
+
+
+ 15 15 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3339 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9969 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3308 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9937 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3308 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9969 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3276 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9906 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3245 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9875 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3245 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9906 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3308 -3.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6567 -3.6343 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 8 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 2 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20072
+
+> <DSSTox_CID>
+72
+
+> <DSSTox_Generic_SID>
+20072
+
+> <DSSTox_FileID>
+73_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H12ClN
+
+> <STRUCTURE_MolecularWeight>
+205.6865
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+4-Aminodiphenyl.HCl
+
+> <TestSubstance_CASRN>
+2113-61-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [92-67-1]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+biphenyl-4-amine hydrochloride
+
+> <STRUCTURE_SMILES>
+NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+NC1(=CC=C(C=C1)C2=CC=CC=C2)
+
+> <STRUCTURE_InChI>
+InChI=1/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1H
+
+> <STRUCTURE_InChIKey>
+GUHXYHYUBFCYGJ-UHFFFAOYAT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+0.98
+
+> <TD50_Rat_mmol>
+4.76453243163747E-03
+
+> <ActivityScore_CPDBAS_Rat>
+50
+
+> <TargetSites_Rat_Female>
+mammary gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.HCl.html
+
+$$$$
+
+
+
+ 14 16 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -2.8880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.0775 -2.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2943 -2.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3645 -1.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6692 -2.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3363 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6630 -0.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3301 -2.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6630 -3.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3363 -3.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.4420 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.2326 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9382 -0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 14 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 12 2 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20073
+
+> <DSSTox_CID>
+73
+
+> <DSSTox_Generic_SID>
+39239
+
+> <DSSTox_FileID>
+74_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C12H9NO
+
+> <STRUCTURE_MolecularWeight>
+183.2092
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2-Aminodiphenylene oxide
+
+> <TestSubstance_CASRN>
+3693-22-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+dibenzo[b,d]furan-2-amine
+
+> <STRUCTURE_SMILES>
+NC3=CC1=C(C=C3)OC2=C1C=CC=C2
+
+> <STRUCTURE_Parent_SMILES>
+NC3=CC1=C(C=C3)OC2=C1C=CC=C2
+
+> <STRUCTURE_InChI>
+InChI=1/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2
+
+> <STRUCTURE_InChIKey>
+FFYZMBQLAYDJIG-UHFFFAOYAK
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+4.24
+
+> <TD50_Mouse_mmol>
+0.023142942603319
+
+> <ActivityScore_CPDBAS_Mouse>
+47
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable
+
+> <TargetSites_Mouse_Male>
+liver; urinary bladder
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2-AMINODIPHENYLENE%20OXIDE.html
+
+$$$$
+
+
+
+ 12 12 0 0 0 0 0 0 0 0 1 V2000
+ 4.0663 -4.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6134 -2.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3039 -2.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7568 -1.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0663 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.9228 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5241 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3039 -4.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1519 -4.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -4.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1519 -2.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 12 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20074
+
+> <DSSTox_CID>
+74
+
+> <DSSTox_Generic_SID>
+20074
+
+> <DSSTox_FileID>
+75_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H17NO2
+
+> <STRUCTURE_MolecularWeight>
+171.2388
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-(Aminomethyl)cyclohexaneacetic acid
+
+> <TestSubstance_CASRN>
+60142-96-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+[1-(aminomethyl)cyclohexyl]acetic acid
+
+> <STRUCTURE_SMILES>
+NCC1(CC(=O)O)CCCCC1
+
+> <STRUCTURE_Parent_SMILES>
+NCC1(CC(=O)O)CCCCC1
+
+> <STRUCTURE_InChI>
+InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H
+
+> <STRUCTURE_InChIKey>
+UGJMXCAKCUNAIE-WXRBYKJCCG
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+5850
+
+> <TD50_Rat_mmol>
+34.1628182397914
+
+> <ActivityScore_CPDBAS_Rat>
+10
+
+> <TargetSites_Rat_Male>
+pancreas
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <Note_CPDBAS>
+Rat added v3a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-(AMINOMETHYL)CYCLOHEXANEACETIC%20ACID.html
+
+$$$$
+
+
+
+ 19 18 0 0 0 0 0 0 0 0 1 V2000
+ 1.3251 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3129 -4.5673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9543 -2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2829 -3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2829 -1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -3.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3129 -2.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9543 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3129 -6.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9877 -4.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9666 -8.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4827 -6.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1133 -5.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4827 -5.3448 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.8343 -5.3448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4827 -3.9754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 12 1 0 0 0 0
+ 1 14 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 4 6 2 0 0 0 0
+ 5 7 1 0 0 0 0
+ 5 9 1 0 0 0 0
+ 6 8 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 13 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 17 1 0 0 0 0
+ 17 18 2 0 0 0 0
+ 17 19 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20075
+
+> <DSSTox_CID>
+75
+
+> <DSSTox_Generic_SID>
+20075
+
+> <DSSTox_FileID>
+76_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H18N2O6S
+
+> <STRUCTURE_MolecularWeight>
+294.3247
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex H2SO4
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+2,2'-[(4-Aminophenyl)imino]bisethanol sulfate
+
+> <TestSubstance_CASRN>
+54381-16-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [7575-35-1]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2,2'-[(4-aminophenyl)imino]diethanol sulfate (salt)
+
+> <STRUCTURE_SMILES>
+OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1
+
+> <STRUCTURE_Parent_SMILES>
+OCCN(CCO)c1ccc(N)cc1
+
+> <STRUCTURE_InChI>
+InChI=1/C10H16N2O2.H2O4S/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14;1-5(2,3)4/h1-4,13-14H,5-8,11H2;(H2,1,2,3,4)/f/h;1-2H
+
+> <STRUCTURE_InChIKey>
+KMCFMEHSEWDYKG-ATDHBCBACR
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+Rat added v2a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/2,2'-[(4-AMINOPHENYL)IMINO]BISETHANOL%20SULFATE.html
+
+$$$$
+
+
+
+ 6 6 0 0 0 0 0 0 0 0 1 V2000
+ 1.3304 -1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1104 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 -0.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3767 -1.7390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1104 -2.1509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.0738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 5 2 0 0 0 0
+ 1 6 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20076
+
+> <DSSTox_CID>
+76
+
+> <DSSTox_Generic_SID>
+20076
+
+> <DSSTox_FileID>
+77_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C2H4N4
+
+> <STRUCTURE_MolecularWeight>
+84.08
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+3-Aminotriazole
+
+> <TestSubstance_CASRN>
+61-82-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+tautomers
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1H-1,2,4-triazol-3-amine
+
+> <STRUCTURE_SMILES>
+C1(N=CNN=1)N
+
+> <STRUCTURE_Parent_SMILES>
+C1(N=CNN=1)N
+
+> <STRUCTURE_InChI>
+InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h5H,3H2
+
+> <STRUCTURE_InChIKey>
+KLSJWNVTNUYHDU-YPUDGCQOCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse; hamster
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+9.94
+
+> <TD50_Rat_mmol>
+0.118220742150333
+
+> <ActivityScore_CPDBAS_Rat>
+35
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+thyroid gland
+
+> <TargetSites_Rat_Female>
+pituitary gland; thyroid gland
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+25.3
+
+> <TD50_Mouse_mmol>
+0.300903901046622
+
+> <ActivityScore_CPDBAS_Mouse>
+34
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+liver
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityScore_CPDBAS_Hamster>
+0
+
+> <TD50_Hamster_Note>
+no positive results
+
+> <TargetSites_Hamster_Male>
+no positive results
+
+> <TargetSites_Hamster_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Hamster>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/3-AMINOTRIAZOLE.html
+
+$$$$
+
+
+
+ 14 13 0 0 0 0 0 0 0 0 1 V2000
+ 1.1352 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2703 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4055 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5680 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7032 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.8383 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9735 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1086 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.2712 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.4063 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.5415 -1.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1352 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.6766 -2.0241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 1 12 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 14 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20077
+
+> <DSSTox_CID>
+77
+
+> <DSSTox_Generic_SID>
+20077
+
+> <DSSTox_FileID>
+78_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C11H23NO2
+
+> <STRUCTURE_MolecularWeight>
+201.3058
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+11-Aminoundecanoic acid
+
+> <TestSubstance_CASRN>
+2432-99-7
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+11-aminoundecanoic acid
+
+> <STRUCTURE_SMILES>
+OC(=O)CCCCCCCCCCN
+
+> <STRUCTURE_Parent_SMILES>
+OC(=O)CCCCCCCCCCN
+
+> <STRUCTURE_InChI>
+InChI=1/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)/f/h13H
+
+> <STRUCTURE_InChIKey>
+GUOSQNAUYHMCRU-NDKGDYFDCZ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+1100
+
+> <TD50_Rat_mmol>
+5.46432343231044
+
+> <ActivityScore_CPDBAS_Rat>
+18
+
+> <TargetSites_Rat_Male>
+liver; urinary bladder
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active
+
+> <NTP_TechnicalReport>
+TR 216
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/11-AMINOUNDECANOIC%20ACID.html
+
+$$$$
+
+
+
+ 6 4 0 0 0 0 0 0 0 0 2 V2000
+ 2.6600 -2.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6600 -1.3320 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.3280 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6600 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9880 -1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.3320 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+M CHG 2 2 1 6 -1
+M END
+> <DSSTox_RID>
+20078
+
+> <DSSTox_CID>
+78
+
+> <DSSTox_Generic_SID>
+20078
+
+> <DSSTox_FileID>
+79_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+H4ClN
+
+> <STRUCTURE_MolecularWeight>
+53.4915
+
+> <STRUCTURE_ChemicalType>
+inorganic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ammonium chloride
+
+> <TestSubstance_CASRN>
+12125-02-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+ammonium chloride
+
+> <STRUCTURE_SMILES>
+[H][N+]([H])([H])[H].[Cl-]
+
+> <STRUCTURE_InChI>
+InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1
+
+> <STRUCTURE_InChIKey>
+NLXLAEXVIDQMFP-DWOZJLMICO
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMMONIUM%20CHLORIDE.html
+
+$$$$
+
+
+
+ 15 12 0 0 0 0 0 0 0 0 2 V2000
+ 2.3011 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3011 -3.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1505 -3.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.3253 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.1505 -5.3204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6312 -1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.2963 -3.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6312 -4.2963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6264 -3.1457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3011 -0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4583 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 1.1505 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.9710 -1.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.7932 -6.6506 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1.4631 -6.6506 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 10 1 0 0 0 0
+ 1 13 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 5 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 9 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 10 12 2 0 0 0 0
+M CHG 4 4 -1 11 -1 14 1 15 1
+M END
+> <DSSTox_RID>
+20079
+
+> <DSSTox_CID>
+79
+
+> <DSSTox_Generic_SID>
+20079
+
+> <DSSTox_FileID>
+80_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H14N2O7
+
+> <STRUCTURE_MolecularWeight>
+226.1858
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex 2NH4
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ammonium citrate
+
+> <TestSubstance_CASRN>
+3012-65-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [77-92-9]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+diammonium 2-(carboxymethyl)-2-hydroxybutanedioate
+
+> <STRUCTURE_SMILES>
+C(CC([O-])=O)(CC(O)=O)(C([O-])=O)O.[N+].[N+]
+
+> <STRUCTURE_Parent_SMILES>
+C(CC(O)=O)(CC(O)=O)(C(O)=O)O
+
+> <STRUCTURE_InChI>
+InChI=1/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3/fC6H6O7.2H4N/h7H;2*1H/q-2;2*+1
+
+> <STRUCTURE_InChIKey>
+YXVFQADLFFNVDS-JYGIMERMCP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMMONIUM%20CITRATE.html
+
+$$$$
+
+
+
+ 2 0 0 0 0 0 0 0 0 0 2 V2000
+ 10.0000 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.3600 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+M CHG 2 1 1 2 -1
+M END
+> <DSSTox_RID>
+20080
+
+> <DSSTox_CID>
+80
+
+> <DSSTox_Generic_SID>
+20080
+
+> <DSSTox_FileID>
+81_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+H5NO
+
+> <STRUCTURE_MolecularWeight>
+35.0458
+
+> <STRUCTURE_ChemicalType>
+inorganic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ammonium hydroxide
+
+> <TestSubstance_CASRN>
+1336-21-6
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+ammonium hydroxide
+
+> <STRUCTURE_SMILES>
+[N+].[O-]
+
+> <STRUCTURE_InChI>
+InChI=1/H3N.H2O/h1H3;1H2/fH4N.HO/h1H;1h/q+1;-1
+
+> <STRUCTURE_InChIKey>
+VHUUQVKOLVNVRT-QBBVKLOVCT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMMONIUM%20HYDROXIDE.html
+
+$$$$
+
+
+
+ 16 16 0 0 0 0 0 0 0 0 1 V2000
+ 3.1752 -3.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3269 -3.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3269 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4787 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4787 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6305 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6305 -3.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.7823 -3.9923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.4787 -3.9923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.0195 -2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1635 -1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.8560 -1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.3969 -2.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.8756 -0.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5604 -0.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 9 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 10 1 0 0 0 0
+ 3 15 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 7 9 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 12 14 1 0 0 0 0
+ 15 16 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20081
+
+> <DSSTox_CID>
+81
+
+> <DSSTox_Generic_SID>
+20081
+
+> <DSSTox_FileID>
+82_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C11H18N2O3
+
+> <STRUCTURE_MolecularWeight>
+226.2748
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Amobarbital
+
+> <TestSubstance_CASRN>
+57-43-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione
+
+> <STRUCTURE_SMILES>
+N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O
+
+> <STRUCTURE_Parent_SMILES>
+N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O
+
+> <STRUCTURE_InChI>
+InChI=1/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H
+
+> <STRUCTURE_InChIKey>
+VIROVYVQCGLCII-BAINRFMOCW
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMOBARBITAL.html
+
+$$$$
+
+
+
+ 25 24 0 0 0 0 0 0 0 0 1 V2000
+ 1.3247 -4.6461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3247 -3.3214 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6591 -3.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3247 -1.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1331 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9837 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9837 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1331 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2922 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2922 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4415 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5908 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5908 -0.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7402 -2.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1331 -6.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9837 -5.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9837 -4.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.1331 -3.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2922 -4.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.2922 -5.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4415 -6.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5908 -5.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.5908 -4.6461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7402 -6.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 2 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 11 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 1 0 0 0 0
+ 13 15 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 21 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 18 19 2 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 2 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 23 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20082
+
+> <DSSTox_CID>
+82
+
+> <DSSTox_Generic_SID>
+20082
+
+> <DSSTox_FileID>
+83_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C18H28N2O4S
+
+> <STRUCTURE_MolecularWeight>
+368.4909
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex bis H2SO4
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+dl-Amphetamine sulfate
+
+> <TestSubstance_CASRN>
+60-13-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+racemic mixture of L- [51-62-7] and D- [51-63-8], parent [300-62-9], structure shown without stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-phenylpropan-2-amine sulfate (2:1)
+
+> <STRUCTURE_SMILES>
+O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C
+
+> <STRUCTURE_Parent_SMILES>
+C1=CC=CC=C1CC(N)C
+
+> <STRUCTURE_InChI>
+InChI=1/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/f/h;;1-2H
+
+> <STRUCTURE_InChIKey>
+PYHRZPFZZDCOPH-IPLSSONACD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 387
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/dl-AMPHETAMINE%20SULFATE.html
+
+$$$$
+
+
+
+ 29 28 0 0 1 0 0 0 0 0 1 V2000
+ 7.0899 -2.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4012 -3.9801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4012 -2.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0899 -3.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6776 -4.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.4667 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6776 -2.2627 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4244 -1.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.0783 -1.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7439 -2.6573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6038 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.6038 -4.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.0837 -5.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.3834 -5.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1902 -6.6606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1384 -4.9432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2976 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2976 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1372 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1372 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4463 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4463 -3.9801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6067 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6067 -0.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0232 -7.1248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9727 -7.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7132 -7.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 1 0 0 0 0
+ 1 9 1 6 0 0 0
+ 1 10 1 1 0 0 0
+ 2 4 1 0 0 0 0
+ 2 5 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 3 8 1 6 0 0 0
+ 4 16 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 5 13 1 6 0 0 0
+ 6 7 1 0 0 0 0
+ 6 11 1 0 0 0 0
+ 6 12 1 0 0 0 0
+ 10 25 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 13 15 1 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 19 2 0 0 0 0
+ 18 20 2 0 0 0 0
+ 18 23 1 0 0 0 0
+ 19 21 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 21 22 2 0 0 0 0
+ 23 24 1 6 0 0 0
+ 23 25 1 0 0 0 0
+ 25 26 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20083
+
+> <DSSTox_CID>
+83
+
+> <DSSTox_Generic_SID>
+20083
+
+> <DSSTox_FileID>
+84_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C16H25N3O7S
+
+> <STRUCTURE_MolecularWeight>
+403.4506
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex 3H2O
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Ampicillin trihydrate
+
+> <TestSubstance_CASRN>
+7177-48-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem; parent [69-53-4]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate
+
+> <STRUCTURE_SMILES>
+[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O
+
+> <STRUCTURE_Parent_SMILES>
+[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1/f/h18,22H;;;
+
+> <STRUCTURE_InChIKey>
+RXDALBZNGVATNY-FQLIROBNDT
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <Note_CPDBAS>
+structure modified v5b
+
+> <NTP_TechnicalReport>
+TR 318
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMPICILLIN%20TRIHYDRATE.html
+
+$$$$
+
+
+
+ 11 10 0 0 0 0 0 0 0 0 1 V2000
+ 1.1536 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3071 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3071 -2.0006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4607 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6062 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7598 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9133 -2.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0669 -2.6621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1536 -2.6621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4607 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 11 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 9 10 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20084
+
+> <DSSTox_CID>
+84
+
+> <DSSTox_Generic_SID>
+20084
+
+> <DSSTox_FileID>
+85_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H13N3O2
+
+> <STRUCTURE_MolecularWeight>
+159.1876
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+1-Amyl-1-nitrosourea
+
+> <TestSubstance_CASRN>
+10589-74-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-nitroso-1-pentylurea
+
+> <STRUCTURE_SMILES>
+O=C(N(CCCCC)N=O)N
+
+> <STRUCTURE_Parent_SMILES>
+O=C(N(CCCCC)N=O)N
+
+> <STRUCTURE_InChI>
+InChI=1/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)/f/h7H2
+
+> <STRUCTURE_InChIKey>
+YYTNAQDGJQPZFU-IAUQMDSZCI
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+0.555
+
+> <TD50_Rat_mmol>
+3.48645246237772E-03
+
+> <ActivityScore_CPDBAS_Rat>
+51
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+hematopoietic system; lung; stomach
+
+> <TargetSites_Rat_Female>
+hematopoietic system; lung; mammary gland; stomach; uterus
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <Note_CPDBAS>
+TD50_Rat modified v5a
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/1-AMYL-1-NITROSOUREA.html
+
+$$$$
+
+
+
+ 0 0 0 0 0 0 0 0 0 0 1 V2000
+M END
+> <DSSTox_RID>
+20085
+
+> <DSSTox_Generic_SID>
+20085
+
+> <DSSTox_FileID>
+86_CPDBAS_v5c
+
+> <STRUCTURE_ChemicalType>
+no structure
+
+> <STRUCTURE_Shown>
+no structure
+
+> <TestSubstance_ChemicalName>
+Amylopectin sulfate
+
+> <TestSubstance_CASRN>
+9047-13-6
+
+> <TestSubstance_Description>
+macromolecule
+
+> <ChemicalNote>
+non-linear polymer of glucose (Merck - amylopectic)
+
+> <STRUCTURE_InChI>
+InChI=1//
+
+> <STRUCTURE_InChIKey>
+MOSFIJXAXDLOML-UHFFFAOYAM
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <TD50_Rat_mg>
+283
+
+> <ActivityScore_CPDBAS_Rat>
+50
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active
+
+> <TargetSites_Rat_Male>
+large intestine
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <Note_CPDBAS>
+TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/AMYLOPECTIN%20SULFATE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 0.6773 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6640 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9921 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6561 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9842 -1.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6482 -2.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9842 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6561 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9763 -2.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6403 -3.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20086
+
+> <DSSTox_CID>
+86
+
+> <DSSTox_Generic_SID>
+20086
+
+> <DSSTox_FileID>
+87_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H12O
+
+> <STRUCTURE_MolecularWeight>
+148.2017
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+representative isomer in mixture
+
+> <TestSubstance_ChemicalName>
+Anethole
+
+> <TestSubstance_CASRN>
+104-46-1
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+mixture of Z [25679-28-1], E [4180-23-8] isomers, structure shown Z, stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-(methyloxy)-4-[(1Z)-prop-1-en-1-yl]benzene
+
+> <STRUCTURE_SMILES>
+CC=CC1=CC=C(C=C1)OC
+
+> <STRUCTURE_Parent_SMILES>
+CC=CC1=CC=C(C=C1)OC
+
+> <STRUCTURE_InChI>
+InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3-
+
+> <STRUCTURE_InChIKey>
+RUVINXPYWBROJD-ARJAWSKDBC
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANETHOLE.html
+
+$$$$
+
+
+
+ 11 11 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3316 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9934 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3249 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9867 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3183 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9801 -1.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3183 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9867 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3116 -1.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9734 -2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 7 8 1 0 0 0 0
+ 7 10 1 0 0 0 0
+ 8 9 2 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20087
+
+> <DSSTox_CID>
+87
+
+> <DSSTox_Generic_SID>
+20087
+
+> <DSSTox_FileID>
+88_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C10H12O
+
+> <STRUCTURE_MolecularWeight>
+148.2017
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+trans-Anethole
+
+> <TestSubstance_CASRN>
+4180-23-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene
+
+> <STRUCTURE_SMILES>
+C/C=C/C1=CC=C(C=C1)OC
+
+> <STRUCTURE_Parent_SMILES>
+C/C=C/C1=CC=C(C=C1)OC
+
+> <STRUCTURE_InChI>
+InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
+
+> <STRUCTURE_InChIKey>
+RUVINXPYWBROJD-ONEGZZNKBR
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/trans-ANETHOLE.html
+
+$$$$
+
+
+
+ 17 18 0 0 1 0 0 0 0 0 1 V2000
+ 3.5180 -1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.5813 -0.9143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9254 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.6745 -1.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.2571 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9962 -1.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3403 -3.7465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.1403 -4.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.2559 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.2522 -2.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9776 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3937 -2.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.6658 -3.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.9378 -3.7962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.0732 -2.1068 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.2484 -4.6310 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 1 0 0 0
+ 1 3 1 0 0 0 0
+ 1 9 1 0 0 0 0
+ 2 4 1 0 0 0 0
+ 3 5 1 0 0 0 0
+ 3 8 1 1 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 6 0 0 0
+ 5 7 1 6 0 0 0
+ 6 13 1 0 0 0 0
+ 7 13 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 9 11 1 1 0 0 0
+ 10 12 1 0 0 0 0
+ 13 14 1 6 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 17 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20088
+
+> <DSSTox_CID>
+88
+
+> <DSSTox_Generic_SID>
+20088
+
+> <DSSTox_FileID>
+89_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H11Cl3O6
+
+> <STRUCTURE_MolecularWeight>
+309.52834
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Anhydroglucochloral
+
+> <TestSubstance_CASRN>
+15879-93-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+Chlorlose-alpha, stereochem
+
+> <STRUCTURE_ChemicalName_IUPAC>
+1,2-O-[(1R)-2,2,2-trichloroethylidene]-alpha-D-glucofuranose
+
+> <STRUCTURE_SMILES>
+O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2
+
+> <STRUCTURE_Parent_SMILES>
+O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2
+
+> <STRUCTURE_InChI>
+InChI=1/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1
+
+> <STRUCTURE_InChIKey>
+OJYGBLRPYBAHRT-IPQSZEQABF
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <Note_CPDBAS>
+structure modified v5b
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANHYDROGLUCOCHLORAL.html
+
+$$$$
+
+
+
+ 16 17 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -3.9909 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1529 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3058 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4587 -1.9995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4587 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3058 -3.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6036 -3.9909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7565 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7565 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9094 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0623 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0623 -3.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9094 -3.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9094 -5.3211 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3058 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 4 16 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 8 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 14 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20089
+
+> <DSSTox_CID>
+89
+
+> <DSSTox_Generic_SID>
+20089
+
+> <DSSTox_FileID>
+90_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C9H5Cl3N4
+
+> <STRUCTURE_MolecularWeight>
+275.5218
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Anilazine
+
+> <TestSubstance_CASRN>
+101-05-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine
+
+> <STRUCTURE_SMILES>
+ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl
+
+> <STRUCTURE_Parent_SMILES>
+ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl
+
+> <STRUCTURE_InChI>
+InChI=1/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)/f/h13H
+
+> <STRUCTURE_InChIKey>
+IMHBYKMAHXWHRP-NDKGDYFDCD
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 104
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANILAZINE.html
+
+$$$$
+
+
+
+ 7 7 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.1496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3292 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9958 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9916 -1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3250 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9958 -2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20090
+
+> <DSSTox_CID>
+90
+
+> <DSSTox_Generic_SID>
+20090
+
+> <DSSTox_FileID>
+91_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H7N
+
+> <STRUCTURE_MolecularWeight>
+93.1265
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aniline
+
+> <TestSubstance_CASRN>
+62-53-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+aniline
+
+> <STRUCTURE_SMILES>
+NC1=CC=CC=C1
+
+> <STRUCTURE_Parent_SMILES>
+NC1=CC=CC=C1
+
+> <STRUCTURE_InChI>
+InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
+
+> <STRUCTURE_InChIKey>
+PAYRUJLWNCNPSJ-UHFFFAOYAP
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANILINE.html
+
+$$$$
+
+
+
+ 9 8 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -1.1525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3279 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9939 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3219 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9878 -1.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3219 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9939 -2.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3279 -3.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6599 -3.6329 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20091
+
+> <DSSTox_CID>
+91
+
+> <DSSTox_Generic_SID>
+20091
+
+> <DSSTox_FileID>
+92_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C6H8ClN
+
+> <STRUCTURE_MolecularWeight>
+129.5874
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aniline.HCl
+
+> <TestSubstance_CASRN>
+142-04-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [62-53-3]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+aniline hydrochloride
+
+> <STRUCTURE_SMILES>
+NC1=CC=CC=C1[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+NC1=CC=CC=C1
+
+> <STRUCTURE_InChI>
+InChI=1/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H
+
+> <STRUCTURE_InChIKey>
+MMCPOSDMTGQNKG-UHFFFAOYAJ
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <TD50_Rat_mg>
+269
+
+> <TD50_Rat_mmol>
+2.07581909969642
+
+> <ActivityScore_CPDBAS_Rat>
+22
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results
+
+> <TargetSites_Rat_Male>
+peritoneal cavity; spleen; vascular system
+
+> <TargetSites_Rat_Female>
+peritoneal cavity
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <NTP_TechnicalReport>
+TR 130
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANILINE.HCl.html
+
+$$$$
+
+
+
+ 11 10 0 0 0 0 0 0 0 0 1 V2000
+ 1.9960 -2.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6614 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9921 -1.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6574 -2.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9921 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6614 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9960 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6653 -2.3024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.5988 -4.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.9247 -4.7867 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 6 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20092
+
+> <DSSTox_CID>
+92
+
+> <DSSTox_Generic_SID>
+20092
+
+> <DSSTox_FileID>
+93_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H10ClNO
+
+> <STRUCTURE_MolecularWeight>
+159.6134
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+o-Anisidine.HCl
+
+> <TestSubstance_CASRN>
+134-29-2
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [90-04-0]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-methoxyaniline hydrochloride
+
+> <STRUCTURE_SMILES>
+C1(=C(C=CC=C1)N)OC.[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+C1(=C(C=CC=C1)N)OC
+
+> <STRUCTURE_InChI>
+InChI=1/C7H9NO.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H
+
+> <STRUCTURE_InChIKey>
+XCZCWGVXRBJCCD-UHFFFAOYAX
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+29.7
+
+> <TD50_Rat_mmol>
+0.186074602758916
+
+> <ActivityScore_CPDBAS_Rat>
+33
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_Male>
+kidney; thyroid gland; urinary bladder
+
+> <TargetSites_Rat_Female>
+urinary bladder
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+966
+
+> <TD50_Mouse_mmol>
+6.0521234432698
+
+> <ActivityScore_CPDBAS_Mouse>
+19
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+urinary bladder
+
+> <TargetSites_Mouse_Female>
+urinary bladder
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active; multispecies active
+
+> <NTP_TechnicalReport>
+TR 89
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/o-ANISIDINE.HCl.html
+
+$$$$
+
+
+
+ 11 10 0 0 0 0 0 0 0 0 1 V2000
+ 1.9927 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6569 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9913 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6555 -1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9839 -1.1489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9913 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6569 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6642 -1.1489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3936 -3.6322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7220 -3.6322 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 1 7 1 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 10 11 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20093
+
+> <DSSTox_CID>
+93
+
+> <DSSTox_Generic_SID>
+20093
+
+> <DSSTox_FileID>
+94_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H10ClNO
+
+> <STRUCTURE_MolecularWeight>
+159.6134
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+p-Anisidine.HCl
+
+> <TestSubstance_CASRN>
+20265-97-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [104-94-9]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+4-(methyloxy)aniline hydrochloride
+
+> <STRUCTURE_SMILES>
+C1(=CC=C(N)C=C1)OC.[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+C1(=CC=C(N)C=C1)OC
+
+> <STRUCTURE_InChI>
+InChI=1/C7H9NO.ClH/c1-9-7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H
+
+> <STRUCTURE_InChIKey>
+VQYJLACQFYZHCO-UHFFFAOYAH
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 116
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/p-ANISIDINE.HCl.html
+
+$$$$
+
+
+
+ 10 10 0 0 0 0 0 0 0 0 1 V2000
+ 2.6582 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9971 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6582 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9971 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6657 -3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.6657 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9896 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6553 -1.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6553 -3.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 2 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 2 0 0 0 0
+ 5 6 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 8 9 2 0 0 0 0
+ 8 10 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20094
+
+> <DSSTox_CID>
+94
+
+> <DSSTox_Generic_SID>
+20094
+
+> <DSSTox_FileID>
+95_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C7H7NO2
+
+> <STRUCTURE_MolecularWeight>
+137.136
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Anthranilic acid
+
+> <TestSubstance_CASRN>
+118-92-3
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-aminobenzoic acid
+
+> <STRUCTURE_SMILES>
+NC1=C(C=CC=C1)C(=O)O
+
+> <STRUCTURE_Parent_SMILES>
+NC1=C(C=CC=C1)C(=O)O
+
+> <STRUCTURE_InChI>
+InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H
+
+> <STRUCTURE_InChIKey>
+RWZYAGGXGHYGMB-BGGKNDAXCO
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Rat>
+0
+
+> <TD50_Rat_Note>
+no positive results
+
+> <TargetSites_Rat_Male>
+no positive results
+
+> <TargetSites_Rat_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Rat>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive; multispecies inactive
+
+> <NTP_TechnicalReport>
+TR 36
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANTHRANILIC%20ACID.html
+
+$$$$
+
+
+
+ 16 18 0 0 0 0 0 0 0 0 1 V2000
+ 0.0000 -4.6544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1503 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3006 -4.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4576 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6079 -4.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6079 -5.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4576 -6.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3006 -5.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4576 -2.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6079 -1.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3006 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1503 -2.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1503 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3006 -0.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 2 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 12 1 0 0 0 0
+ 3 4 2 0 0 0 0
+ 3 8 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 4 9 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 9 10 2 0 0 0 0
+ 9 11 1 0 0 0 0
+ 11 12 2 0 0 0 0
+ 11 16 1 0 0 0 0
+ 12 13 1 0 0 0 0
+ 13 14 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 15 16 2 0 0 0 0
+M END
+> <DSSTox_RID>
+20095
+
+> <DSSTox_CID>
+95
+
+> <DSSTox_Generic_SID>
+20095
+
+> <DSSTox_FileID>
+96_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C14H8O2
+
+> <STRUCTURE_MolecularWeight>
+208.2121
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+9,10-Anthraquinone
+
+> <TestSubstance_CASRN>
+84-65-1
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+9,10-anthraquinone
+
+> <STRUCTURE_SMILES>
+O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3
+
+> <STRUCTURE_Parent_SMILES>
+O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3
+
+> <STRUCTURE_InChI>
+InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
+
+> <STRUCTURE_InChIKey>
+RZVHIXYEVGDQDX-UHFFFAOYAA
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TD50_Mouse_Note>
+no positive results
+
+> <TargetSites_Mouse_Male>
+no positive results
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+inactive
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/9,10-ANTHRAQUINONE.html
+
+$$$$
+
+
+
+ 33 30 0 0 0 0 0 0 0 0 2 V2000
+ 12.0104 -4.5373 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
+ 2.4492 -4.9297 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0
+ 15.6998 -6.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.6637 -7.5987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.3920 -6.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4779 -0.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3004 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.1543 -0.6908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3079 -7.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1461 -7.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -7.7086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.8281 -7.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.7994 -7.7086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.0287 -3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.4055 -4.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.7414 -3.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3379 -5.2123 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3175 -4.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3018 -5.9816 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 4.7100 -7.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.3898 -5.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9973 -7.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.9598 -3.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2472 -3.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.5987 -4.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.6868 -4.4588 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 8.5250 -5.1966 0.0000 Sb 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.4574 -5.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8656 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.5612 -5.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.1530 -7.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.1107 -2.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.6738 -2.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 1 0 0 0 0
+ 9 10 1 0 0 0 0
+ 10 11 1 0 0 0 0
+ 12 31 2 0 0 0 0
+ 13 20 2 0 0 0 0
+ 14 15 1 0 0 0 0
+ 14 16 1 0 0 0 0
+ 14 23 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 16 18 1 0 0 0 0
+ 16 33 2 0 0 0 0
+ 17 18 1 0 0 0 0
+ 17 21 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 22 1 0 0 0 0
+ 21 22 1 0 0 0 0
+ 22 29 1 0 0 0 0
+ 23 24 1 0 0 0 0
+ 23 25 1 0 0 0 0
+ 24 26 1 0 0 0 0
+ 24 32 2 0 0 0 0
+ 25 27 1 0 0 0 0
+ 27 28 1 0 0 0 0
+ 27 30 1 0 0 0 0
+ 28 29 1 0 0 0 0
+ 29 31 1 0 0 0 0
+ 30 31 1 0 0 0 0
+M CHG 4 1 1 2 1 19 -1 26 -1
+M END
+> <DSSTox_RID>
+20096
+
+> <DSSTox_CID>
+96
+
+> <DSSTox_Generic_SID>
+39240
+
+> <DSSTox_FileID>
+97_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H10K2O15Sb2
+
+> <STRUCTURE_MolecularWeight>
+667.8726
+
+> <STRUCTURE_ChemicalType>
+organometallic
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Antimony potassium tartrate
+
+> <TestSubstance_CASRN>
+28300-74-5
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1~4,7~]tetradecane-3,9-dicarboxylate trihydrate
+
+> <STRUCTURE_SMILES>
+[K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O
+
+> <STRUCTURE_InChI>
+InChI=1/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/f2C4H2O6.2K.3H2O.2Sb/q2*-4;2m;;;;2m/rC8H6O12Sb2.2K.3H2O/c9-5(10)1-3-7(13)19-22(17-3)16-2(6(11)12)4-8(14)20-21(15-1)18-4;;;;;/h1-4H,(H,9,10)(H,11,12);;;3*1H2/q;2*+1;;;/p-2/fC8H4O12Sb2.2K.3H2O/q-2;2m;;;
+
+> <STRUCTURE_InChIKey>
+WBTCZEPSIIFINA-DYFLWLNICK
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+inactive
+
+> <ActivityScore_CPDBAS_Mouse>
+0
+
+> <TargetSites_Mouse_BothSexes>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+inactive
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+inactive
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ANTIMONY%20POTASSIUM%20TARTRATE.html
+
+$$$$
+
+
+
+ 21 21 0 0 0 0 0 0 0 0 1 V2000
+ 8.0682 -5.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.0682 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.9285 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.7737 -3.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6190 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4642 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3095 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.3095 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4642 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.6190 -1.8146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.1547 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.8146 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.4949 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.2230 -3.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3777 -3.8092 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
+ 10.3777 -5.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 11.5325 -3.1493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 12.6872 -3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 13.8420 -3.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 14.9967 -3.8092 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 2 15 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 2 0 0 0 0
+ 5 10 1 0 0 0 0
+ 6 7 1 0 0 0 0
+ 7 8 2 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 1 0 0 0 0
+ 9 10 2 0 0 0 0
+ 11 12 1 0 0 0 0
+ 11 13 1 0 0 0 0
+ 11 14 1 0 0 0 0
+ 15 16 1 0 0 0 0
+ 16 17 2 0 0 0 0
+ 16 18 1 0 0 0 0
+ 18 19 1 0 0 0 0
+ 19 20 1 0 0 0 0
+ 20 21 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20097
+
+> <DSSTox_CID>
+97
+
+> <DSSTox_Generic_SID>
+20097
+
+> <DSSTox_FileID>
+98_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C15H23ClO4S
+
+> <STRUCTURE_MolecularWeight>
+334.8587
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+parent
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Aramite
+
+> <TestSubstance_CASRN>
+140-57-8
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <STRUCTURE_ChemicalName_IUPAC>
+2-chloroethyl 2-{[4-(1,1-dimethylethyl)phenyl]oxy}-1-methylethyl sulfite
+
+> <STRUCTURE_SMILES>
+CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl
+
+> <STRUCTURE_Parent_SMILES>
+CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl
+
+> <STRUCTURE_InChI>
+InChI=1/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3
+
+> <STRUCTURE_InChIKey>
+YKFRAOGHWKADFJ-UHFFFAOYAL
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat; mouse
+
+> <TD50_Rat_mg>
+96.7
+
+> <TD50_Rat_mmol>
+0.288778520611828
+
+> <ActivityScore_CPDBAS_Rat>
+31
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Rat_BothSexes>
+liver
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <TD50_Mouse_mg>
+158
+
+> <TD50_Mouse_mmol>
+0.471840809272687
+
+> <ActivityScore_CPDBAS_Mouse>
+32
+
+> <TargetSites_Mouse_Male>
+liver
+
+> <TargetSites_Mouse_Female>
+no positive results
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multispecies active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ARAMITE.html
+
+$$$$
+
+
+
+ 13 12 0 0 0 0 0 0 0 0 1 V2000
+ 4.6515 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3171 -1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6482 -1.1556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3137 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.6482 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.3171 -3.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.3137 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3278 -2.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6622 -3.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3278 -4.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6622 -1.1556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -2.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.3311 -2.3477 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 6 2 0 0 0 0
+ 1 8 1 0 0 0 0
+ 2 3 1 0 0 0 0
+ 3 4 1 0 0 0 0
+ 3 7 1 0 0 0 0
+ 4 5 1 0 0 0 0
+ 5 6 1 0 0 0 0
+ 8 9 1 0 0 0 0
+ 8 11 2 0 0 0 0
+ 9 10 1 0 0 0 0
+ 12 13 1 0 0 0 0
+M END
+> <DSSTox_RID>
+20098
+
+> <DSSTox_CID>
+98
+
+> <DSSTox_Generic_SID>
+20098
+
+> <DSSTox_FileID>
+99_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C8H14ClNO2
+
+> <STRUCTURE_MolecularWeight>
+191.6571
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+complex HCl
+
+> <STRUCTURE_Shown>
+tested chemical
+
+> <TestSubstance_ChemicalName>
+Arecoline.HCl
+
+> <TestSubstance_CASRN>
+61-94-9
+
+> <TestSubstance_Description>
+single chemical compound
+
+> <ChemicalNote>
+parent [63-75-2]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride
+
+> <STRUCTURE_SMILES>
+O=C(OC)C1=CCCN(C)C1.[H]Cl
+
+> <STRUCTURE_Parent_SMILES>
+O=C(OC)C1=CCCN(C)C1
+
+> <STRUCTURE_InChI>
+InChI=1/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H
+
+> <STRUCTURE_InChIKey>
+LQSWCSYIDIBGRR-UHFFFAOYAO
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+mouse
+
+> <TD50_Mouse_mg>
+39.5
+
+> <TD50_Mouse_mmol>
+0.206097243462413
+
+> <ActivityScore_CPDBAS_Mouse>
+36
+
+> <TD50_Mouse_Note>
+TD50 is harmonic mean of more than one positive test
+
+> <TargetSites_Mouse_Male>
+lung; stomach; vascular system
+
+> <TargetSites_Mouse_Female>
+lung; vascular system
+
+> <ActivityOutcome_CPDBAS_Mouse>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisite active; multisex active
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ARECOLINE.HCl.html
+
+$$$$
+
+
+
+ 26 28 0 0 0 0 0 0 0 0 2 V2000
+ 4.6012 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9551 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.4264 -7.5675 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
+ 4.6012 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6530 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9032 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 6.5493 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.9551 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 5.9032 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0069 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.6530 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.0069 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.3564 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.1244 -7.5675 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 2.2516 -0.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 4.0725 -8.6933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 3.3089 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8416 -4.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.7147 -5.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 2.5258 -6.2361 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
+ 6.5493 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4975 -5.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
+ 7.8416 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 8.4975 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 9.7897 -5.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0000 -3.4949 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 9 2 0 0 0 0
+ 2 4 2 0 0 0 0
+ 2 5 1 0 0 0 0
+ 3 14 1 0 0 0 0
+ 3 16 2 0 0 0 0
+ 4 8 1 0 0 0 0
+ 4 6 1 0 0 0 0
+ 5 10 2 0 0 0 0
+ 5 12 1 0 0 0 0
+ 6 7 2 0 0 0 0
+ 6 21 1 0 0 0 0
+ 7 9 1 0 0 0 0
+ 7 18 1 0 0 0 0
+ 8 13 1 0 0 0 0
+ 8 11 2 0 0 0 0
+ 10 11 1 0 0 0 0
+ 11 15 1 0 0 0 0
+ 12 19 2 0 0 0 0
+ 12 20 1 0 0 0 0
+ 13 17 1 0 0 0 0
+ 15 17 1 0 0 0 0
+ 18 22 1 0 0 0 0
+ 18 24 2 0 0 0 0
+ 21 23 2 0 0 0 0
+ 22 25 1 0 0 0 0
+ 23 24 1 0 0 0 0
+M CHG 4 3 1 14 -1 20 -1 26 1
+M END
+> <DSSTox_RID>
+20099
+
+> <DSSTox_CID>
+99
+
+> <DSSTox_Generic_SID>
+20099
+
+> <DSSTox_FileID>
+100_CPDBAS_v5c
+
+> <STRUCTURE_Formula>
+C17H10NNaO7
+
+> <STRUCTURE_MolecularWeight>
+363.2536
+
+> <STRUCTURE_ChemicalType>
+defined organic
+
+> <STRUCTURE_TestedForm_DefinedOrganic>
+salt Na
+
+> <STRUCTURE_Shown>
+representative component in mixture
+
+> <TestSubstance_ChemicalName>
+Aristolochic acid, sodium salt (77% AA I, 21% AA II)
+
+> <TestSubstance_CASRN>
+10190-99-5
+
+> <TestSubstance_Description>
+mixture or formulation
+
+> <ChemicalNote>
+structure shown AA I, parent [313-67-7]; AA II 6-Nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, sodium salt, AA II parent [475-80-9]
+
+> <STRUCTURE_ChemicalName_IUPAC>
+sodium 8-(methyloxy)-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylate
+
+> <STRUCTURE_SMILES>
+[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+]
+
+> <STRUCTURE_Parent_SMILES>
+[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O
+
+> <STRUCTURE_InChI>
+InChI=1/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1/fC17H10NO7.Na/q-1;m
+
+> <STRUCTURE_InChIKey>
+BQVOPWJSBBMGBR-KEMNOBITCY
+
+> <StudyType>
+Carcinogenicity
+
+> <Endpoint>
+TD50; Tumor Target Sites
+
+> <Species>
+rat
+
+> <ActivityOutcome_CPDBAS_Mutagenicity>
+active
+
+> <TD50_Rat_mg>
+0.0141
+
+> <ActivityScore_CPDBAS_Rat>
+50
+
+> <TD50_Rat_Note>
+TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active
+
+> <TargetSites_Rat_Male>
+stomach
+
+> <TargetSites_Rat_Female>
+stomach
+
+> <ActivityOutcome_CPDBAS_Rat>
+active
+
+> <ActivityOutcome_CPDBAS_SingleCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall>
+active
+
+> <ActivityOutcome_CPDBAS_MultiCellCall_Details>
+multisex active
+
+> <Note_CPDBAS>
+kidney and urinary bladder were additional target sites but experiments too short to meet the inclusion rules of the CPDB; Rat added v2a; Mutagenicity_SAL_CPDB added v3a; TD50_Rat_mmol conversion from mg value not provided due to substance being a mixture
+
+> <ChemicalPage_URL>
+http://potency.berkeley.edu/chempages/ARISTOLOCHIC%20ACID,%20SODIUM%20SALT%20(77%25%20AA%20I,%2021%25%20AA%20I.html
+
+$$$$
diff --git a/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv
new file mode 100644
index 0000000..a726ad8
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv
@@ -0,0 +1,436 @@
+STRUCTURE_SMILES,TD50_Mouse_mmol
+ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,0.000000485
+ClC1=C(Cl)C(Cl)=CC2=C1OC3=C(C=C(Cl)C(Cl)=C3Cl)O2,0.00000366
+CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C,0.000077
+OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,0.000146
+N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,0.000317
+CC1=C2C=CC=CC2=C(C3=CC=C4C(=C13)C=CC=C4)C,0.000328
+ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,0.000437
+OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,0.000491
+BrC2=C(C=C(Br)C(Br)=C2)C1=C(Br)C=C(Br)C(Br)=C1,0.000529
+N(NC)C.[H]Cl.[H]Cl,0.000857
+O=C(O[C@@H]5CC([C@@](CC5)(C)[C@]([H])3CC4)=CC[C@@]3([H])[C@@]2([H])[C@@]4(C)[C@]([C@H](C)CCCC(C)C)([H])CC2)CC1=CC=C(N(CCCl)CCCl)C=C1,0.000955
+[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,0.00103
+S=P(N1CC1)(N1CC1)N1CC1,0.00118
+NC(=O)OC=C,0.00142
+ClCOCCl,0.00158
+ClCCN(CCCl)C1=CC=C(CC(OC3=CC=C(C4=C3)[C@]2([H])[C@](CC4)([H])[C@@](CC[C@@H]5OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)([H])[C@]5(C)CC2)=O)C=C1,0.00184
+CC(C)CC(=O)O[C@H]1C[C@]2(COC(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O[C@@H]2/C=C1/C)[C@]34CO3,0.00189
+ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,0.002
+ClC(C1=CC=CC=C1)(Cl)Cl,0.00203
+CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl,0.00216
+[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[Se+4],0.00222
+Cl[C@@]1(C(C)2C)C(Cl)(Cl)C(Cl)([C@](Cl)(C2=C)C1Cl)Cl,0.00234
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,0.00239
+CN(N=O)C,0.00255
+ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,0.00266
+CC/C(=C/CC)[N+](=O)[O-],0.00268
+O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O,0.00269
+O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC,0.0028
+ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl,0.00324
+ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12,0.00334
+ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2,0.00348
+O=NN1CCCCCC1,0.00412
+Brc1c(c(Br)c(Br)c(Br)c1Br)c2c(Br)cc(Br)c(Br)c2Br,0.00418
+OCCNN,0.00522
+O=C(N)C1=C(N=CN1)/N=N/N(C)C,0.0053
+[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,0.00564
+C[Hg]Cl,0.00578
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],0.00584
+ClCC(Cl)CCl,0.00593
+ClC#CCl,0.00605
+O[C@]1(C(C)2C)[C@]2([H])[C@@](C=C(CO)C4)([H])[C@]([C@@](C=C3C)([H])[C@@]4(O)C3=O)(O)[C@H](C)[C@H]1O,0.00606
+O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],0.00607
+NC1=CC=C(C=C1)C2=CC=C(C=C2)F,0.00609
+O=C(N(CCO)N=O)N,0.00615
+O=NN1CCCC1,0.00678
+O=NN(CCCC)CCCC,0.00689
+CC/C(C2=CC=CC=C2)=C(C1=CC=CC=C1)/C(C=C3)=CC=C3OCCN(C)C.OC(C(CC(O)=O)(O)CC(O)=O)=O,0.00779
+O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC,0.00824
+O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC,0.00825
+C1CN1,0.00875
+O=C(C[C@@H]([C@@](O)=O)CC(O)=O)O[C@H]([C@@H](C)CCCC)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@@H](N)C)OC(C[C@@H]([C@@](O)=O)CC(O)=O)=O,0.00941
+O=NN1CCCCC1,0.0114
+BrC(CCl)CBr,0.0115
+CN(C(=O)N)N=O,0.0119
+ClC/C=C/CCl,0.0122
+NC1=CC=C(C=C1)C2=CC=CC=C2,0.0124
+C1=CC(=CC=C1COCCl)COCCl,0.0132
+C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5,0.0138
+N=C(N(N=O)C)N[N+](=O)[O-],0.0138
+C(C(COCCl)OCCl)OCCl,0.0145
+CCCCC/C=N/N(C=O)C,0.0149
+CC(C/C=N/N(C=O)C)C,0.0157
+ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,0.0158
+O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O,0.0159
+O=C1CCO1,0.0172
+N=C(N(CC)N=O)N[N+]([O-])=O,0.0176
+CN(N)C=O,0.0185
+N(C)[N+].S(=O)(=O)([O-])O,0.0189
+ClCCN[P]1(=O)OCCCN1CCCl,0.0194
+S=P(SCN1C(=O)SC(=N1)OC)(OC)OC,0.02
+C1=C2C=CC3=CC=CC=C3C2=CC4=CC=C5C(=C14)C=CC=C5,0.0211
+[K+].C1(=CC=C2C(=N1)N(C=C(C2=O)C([O-])=O)C)/C=C/C3=CC=C(O3)[N+]([O-])=O,0.0212
+ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl,0.0214
+ClCCN(CCCl)[P]1(=O)NCCCO1,0.0228
+O=C1C(=CNC(=O)N1)F,0.0228
+Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,0.0228
+NC3=CC1=C(C=C3)OC2=C1C=CC=C2,0.0231
+CCCC/C=N/N(C=O)C,0.0241
+O=NN1CCN(N=O)CC1,0.025
+CC=NN(C)C=O,0.0251
+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,0.026
+CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,0.0265
+N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,0.0272
+C(COCCl)OCCl,0.0291
+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,0.0317
+N(N)(CC)C=O,0.0318
+[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,0.0322
+O=C1C23C4C5C6(C(=O)C7=C(O)C(C)=CC(=C7C(C6=C(C2C5O)O)=O)O)C(C4O)C(=C3C(=O)C8=C1C(O)=C(C)C=C8O)O,0.0324
+[O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,0.0325
+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0.0334
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,0.034
+O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,0.0357
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,0.0361
+NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,0.0373
+ClC1=CC(C2=CC(Cl)=C(N)C=C2)=CC=C1N.Cl.Cl,0.0377
+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,0.0391
+O=[O+1][O-1],0.0392
+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,0.0393
+BrCCBr,0.0397
+C1=COC=C1,0.04
+O=C1C(C2=C(C(O)=C3C)C(O)=C(NC(\C(C)=C/C=C/[C@@H]5C)=O)C(/C=N/N4CCN(C)CC4)=C2O)=C3O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]5O,0.0408
+O=C2C(CO)NC(=O)CC(NC(=O)C(CO)NC(=O)C(NC(=O)C1C(Cl)C(Cl)CN12)CC)c3ccccc3,0.0412
+CCCCCNN.[H]Cl,0.0423
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,0.0425
+O=[Mo](=O)=O,0.0426
+NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1,0.0437
+NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,0.0449
+NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,0.045
+CC1=CC(=C(C=C1C)N)C,0.0453
+O=C1C=CC(=O)C=C1,0.0469
+O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,0.0484
+N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,0.049
+O=C(N(C)C)Cl,0.0499
+ClC1C(C(C(Cl)C(C1Cl)Cl)Cl)Cl,0.0509
+O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1,0.0525
+C1(N=C(SC=1)NN)C2=CC=C(C=C2)N,0.0548
+OS(=O)(=O)O.NN,0.0583
+O=NN(C)C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,0.059
+NC1=CC=C(OC2=CC=C(N)C=C2)C=C1N,0.0618
+C1(=CC=CC=C1)CCNN.S(O)(O)(=O)=O,0.0623
+CN(C)N,0.0659
+CC=CCl,0.066
+CCNN.[H]Cl,0.0679
+O=C(C1=CC=CC=C1)NN,0.0704
+S(CC)(=O)(=O)C1C2=C(C(=CC=1)S(N)(=O)=O)C=CC=C2,0.0705
+N#[N+]C1=CC=CC=C1.O=S([O-])(O)=O,0.0712
+NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O,0.0725
+NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12,0.073
+C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl,0.0766
+C1(C(=CC=C(C=1)C)N)C.[H]Cl,0.0787
+ClCCOCCCl,0.0818
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,0.0824
+NN(C=O)CCC,0.0861
+[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,0.0863
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.0864
+N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,0.0869
+C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1,0.0883
+OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,0.0888
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.0901
+NN,0.0914
+NC1=C5C(C=C(S(=O)([O-])=O)C(/N=N/C6=CC=CC=C6)=C5O)=CC(S(=O)([O-])=O)=C1/N=N/C2=CC=C(C3=CC=C(/N=N/C4=C(N)C=C(N)C=C4)C=C3)C=C2.[Na+].[Na+],0.0916
+C=C(Cl)C=C,0.0923
+Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,0.0956
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,0.0959
+Cl.CCCCNN,0.0971
+CC(C)N(C(=O)SCC(\Cl)=C\Cl)C(C)C,0.0988
+NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,0.0989
+C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl,0.1
+COC1=C(O)C=CC(=C1)C=NNC(=O)C2=CC=NC=C2,0.101
+O=NN(C)C1=NC=NC2=C1N=CN2,0.101
+Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,0.106
+NC1=CC=C(C2=CC=C(N)C=C2)C=C1,0.108
+O(C)c1cc(CC=C)ccc1OC,0.108
+C1=C(C=CC=C1OCC2CO2)OCC3CO3,0.109
+CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,0.114
+C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+],0.117
+CC(=S)N,0.117
+[O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O,0.118
+C=CC#N,0.119
+C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl,0.119
+C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2,0.12
+ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1,0.122
+OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O,0.123
+OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(O)=O)c(c1)c2ccccc2,0.125
+ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,0.125
+N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,0.127
+N=C(N)NCCC[C@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)C=O,0.131
+CC(=O)NN,0.133
+CC(C=O)Cl,0.139
+N(C1=CC=CC=C1)NC2=CC=CC=C2,0.141
+C1(=CC(=CC(=C1N)C)C)C.[H]Cl,0.144
+C1(=C(C=CC(=C1)Cl)N)C.[H]Cl,0.145
+C(=C/C=O)\[O-].[Na+],0.15
+N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O,0.15
+C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N,0.153
+O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],0.155
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,0.156
+C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,0.159
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.161
+CNN,0.164
+C\C(C)=C/Cl,0.165
+N(N)(CCCC)C=O,0.166
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,0.168
+S=C(N(CCO)CCO)[S-].[K+],0.172
+C=CF,0.176
+N(NCC=C)CC=C.[H]Cl.[H]Cl,0.183
+O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,0.183
+S=C(N(CC)CC)SCC(=C)Cl,0.189
+NC(=O)OCC,0.19
+CC(CC1=CC2=C(C=C1)OCO2)S(=O)CCCCCCCC,0.192
+ClC1(=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N).[H]Cl.[H]Cl,0.196
+O=C(C1=CC=NC=C1)NN,0.198
+O=C(OC)C1=CCCN(C)C1.[H]Cl,0.206
+N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,0.206
+C1=COC2=C1C=CC=C2,0.212
+N(NCCCC)CCCC.Cl.Cl,0.213
+ClC(Cl)(Cl)Cl,0.218
+NC1=C(C=CC(=C1)N)C,0.219
+[Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,0.222
+ClC(C(Cl)Cl)Cl,0.228
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.229
+S=C1NCCN1,0.23
+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],0.23
+NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,0.233
+O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1,0.234
+NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,0.238
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-],0.241
+ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,0.243
+C=CC=C,0.257
+O=C(NCO)C=C,0.263
+N(N)(CC=C)CC=C,0.264
+NC1=CC=C(C=C1OC)/N=N/C2=CC=CC=C2,0.265
+C1=C(C(=CC(=C1N)C)C)C.[H]Cl,0.265
+NC1C=CC2=C(N=1)NC3=CC=CC=C23,0.272
+NC1=CC2=C(C=CC=C2)C=C1,0.275
+ClC(C(Cl)Cl)(Cl)Cl,0.283
+NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,0.285
+OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC,0.289
+CS(=O)(=O)OC,0.289
+ClC(Cl)Br,0.291
+C1(N=CNN=1)N,0.301
+C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,0.308
+N1=CC=CC=C1,0.308
+NN(CCCC)CCCC,0.313
+O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,0.313
+C=CCNN.HCl,0.315
+C=CCC1=CC=C2C(=C1)OCO2,0.316
+O=P(OC=C(Cl)Cl)(OC)OC,0.319
+Br(=O)(=O)[O-].[K+],0.322
+C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,0.338
+C1(NNC(C)=O)=CC=CC=C1,0.341
+C1(=C(C(=C(C(=C1N)F)N)F)F)F.[H]Cl.[H]Cl,0.341
+C=CCl,0.349
+C=CCC1=CC=C(C=C1)OC,0.35
+C1(=C(C(=C(C=C1)C(C)=O)O)CCC)OCCCCC2NN=NN=2,0.352
+C=CC(C1=CC=C(C=C1)OC)O,0.352
+C=C(Cl)Cl,0.357
+ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,0.363
+C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl,0.371
+NC1=CC=C(/C=C/C2=CC(OC)=CC=C2OC)C=C1,0.376
+OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-],0.39
+NC1=CC(=CC=C1OC)C,0.396
+OC(C=C)C1=CC=C2OCOC2=C1,0.4
+ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],0.405
+NNCCC.[H]Cl,0.411
+ClC(CCl)Cl,0.412
+NC(=S)C1=CC(=NC=C1)CC,0.417
+O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC,0.425
+CC(C1=C(C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])(C)C,0.427
+O=C1NC(=S)NC=C1,0.429
+C1(=CC=CC=C1)CNN.[H]Cl.[H]Cl,0.437
+NC(CCSCC)C(=O)O,0.437
+O=C(CC(C)C)OCC=C,0.442
+Cl\C=C\CCl,0.447
+O=CCCl,0.46
+OCC1CO1,0.468
+NC1=CC=CC2=C1C=CC=C2,0.47
+CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,0.472
+ClCC1=CC=CC=C1,0.486
+NNC1=CC=CC=C1.[H]Cl,0.493
+NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1,0.504
+Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,0.505
+C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2,0.51
+OCC(CO)(CBr)CBr,0.523
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,0.528
+C1C(OC(O1)C(C)I)CO,0.535
+C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2,0.538
+C1(=CC=C(Cl)C=C1)N.[H]Cl,0.546
+OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC,0.547
+CC(NC(=O)C1=CC(=CC(=C1)Cl)Cl)(C#C)C,0.547
+C1(=CC=C(N)C=C1)C.[H]Cl,0.581
+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],0.584
+ClC(C(O)O)(Cl)Cl,0.604
+O=CNN,0.606
+OCCBr,0.609
+ClC1=CC(Cl)=C(/C(OP(=O)(OC)OC)=C/Cl)C=C1Cl,0.623
+[Se]=S,0.624
+ClC(Br)Br,0.667
+OCCN(CCO)CCO,0.67
+O=C1OC2=C(C=CC=C2)C=C1,0.705
+F/C(F)=C(\F)F,0.719
+C1(C(=CC=C(C=1)N)O)N.[H]Cl.[H]Cl,0.726
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,0.733
+CCCC1=CC2=C(C=C1)OCO2,0.761
+NC1=CC(S(=O)([O-])=O)=CC2=C1C(O[Cu]OC4=C(C=CC(C5=CC(O[Cu]OC7=C(C(S(=O)([O-])=O)=CC8=C7C(N)=CC(S(=O)([O-])=O)=C8)\N=N6)=C/6C=C5)=C4)\N=N3)=C/3C(S(=O)([O-])=O)=C2.[Na+].[Na+].[Na+].[Na+],0.788
+NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl,0.8
+CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,0.814
+O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O,0.837
+CC(=C)CCl,0.858
+CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,0.86
+CC(C)(C)NC(=O)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]1[C@H]3CC[C@H]2NC(=O)\C=C/[C@]12C,0.875
+OC(=O)C(Cl)Cl,0.923
+ClC(Cl)Cl,0.93
+[N+](=O)([O-])c1ccccc1C,0.933
+ClC(=C(Cl)Cl)Cl,0.953
+C=CC1CCC=CC1,0.98
+C12C3=C(C=CC=C3)NC1=CC=CC=2,0.981
+C1C(C2=CC=CC=C2)O1,0.982
+O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-],0.984
+N(NC(CC[C@H](N)C(=O)O)=O)C1C=CC(=CC=1)C(=O)O,0.985
+C1=CC=CC=C1,0.992
+ClC1=C(C=CC=C1)[N+](=O)[O-],0.996
+NC1=C2C(=CC=C1)C(=CC=C2)N,1.02
+NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,1.04
+Cl\C=C\CCl,1.06
+ClC(CCl)(Cl)Cl,1.08
+NC(=O)NNC1=CC=CC=C1,1.09
+C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,1.11
+CC(CCl)OC(C)CCl,1.12
+O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,1.14
+COC1=C(C=CC=C1)[N+](=O)[O-],1.16
+NC2=C(O)C=C(C=C2)C(C=C1O)=CC=C1N.Cl.Cl,1.22
+O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N,1.25
+C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23,1.27
+C1=C2C(=CC=C1)C=CC=C2,1.27
+NC1=C(C=C(C=C1Cl)Cl)Cl,1.32
+N(NC(C)=O)C1=CC=C(C=C1)CO,1.34
+NC(=O)NC1=CC=C(C=C1)C,1.37
+NC1=CC(=CC=C1C)Cl,1.38
+ClCCCl,1.39
+C1(=CC=CN=C1)CCl.[H]Cl,1.4
+ClC(C(Cl)(Cl)Cl)(Cl)Cl,1.43
+O=C=NC1=CC(N=C=O)=CC=C1C,1.44
+C1CO1,1.45
+C=O,1.46
+C12(C(=CC(=C(C=1/N=N/C3=C(C=C(C=C3)C)C)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+],1.49
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl,1.58
+C=CCOCC1CO1,1.59
+O=C(C1=CC=CN=C1)NN,1.66
+N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2,1.72
+O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC,1.79
+O=[N+](C1=CC(=C(C=C1)C)N)[O-],1.82
+,1.83
+N(NC(C)=O)C(C1=CC=NC=C1)=O,1.84
+FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1,1.84
+N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+],1.89
+O=S(=O)(C1=CC=C(C=C1)C(=O)O)N(CCC)CCC,1.89
+C(NN)(N)=O.Cl,2
+C=CC1=CC=CC=C1,2.02
+OC1=CC=C(C=C1)O,2.04
+O=CC1=CC=CO1,2.05
+ClC1=CC=C(C=C1)Cl,2.2
+NS(C1=C(Cl)C=C(NCC2=CC=CO2)C(C(O)=O)=C1)(=O)=O,2.21
+OC1=C(C=CC=C1)O,2.22
+O=[N+](C1=CC2=C(C=C1)NC=N2)[O-],2.28
+C1COCCO1,2.32
+O=P(OC)(OC)OC,2.39
+O=[N+](C1=CC=CC=C1)[O-],2.4
+O=C1C=C(NC(=S)N1)CCC,2.4
+CC(Cl)CCl,2.44
+ClC(=CCl)Cl,2.61
+C1=C(CO)OC=C1,2.68
+OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,2.96
+N1(C(=CN=C1C)[N+](=O)[O-])CCO,2.96
+C1(=CC=C(NN)C=C1)C(O)=O.[H]Cl,2.97
+O=[N+](C1=CC=C(C=C1)Cl)[O-],3
+CC(CON=O)C,3.01
+NC(=O)C1=C(C=CC=C1)OCC,3.11
+C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,3.14
+O=C(OCC)C=C,3.24
+O=C1N2CC3=CC=CC=C3C(=O)N2CC4C=CC=CC1=4,3.27
+C1(NS(=O)(=O)[O-])CCCCC1.[Na+],3.31
+O=P(OCCCl)(OCCCl)OCCCl,3.39
+[O-][N+](C1=CN=C(NC(NCC)=O)S1)=O,3.51
+ClC(C(=O)O)(Cl)Cl,3.57
+O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,3.68
+[N+].C1(N(N=O)[O-])=CC=CC=C1,3.77
+OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,3.79
+NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,3.83
+C1(C(=CC=C(C=1)C)C)N.[H]Cl,3.97
+NC1=C(C=C(C=C1)N)[N+](=O)[O-],4.01
+CC(=C)C=C,4.02
+C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,4.06
+CCCCOP(=O)(OCCCC)OCCCC,4.21
+NC1=C(C=C(C=C1Cl)N)Cl,4.54
+O=C1C(O)=COC(CO)=C1,4.63
+O=C1OC2=C(C=CC=C2)CC1,4.88
+CCBr,4.91
+O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl,5.23
+O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N,5.33
+OC1=C(C=C(C=C1Cl)Cl)Cl,5.42
+O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C,5.43
+C1(C2=C(C=CC=C2)N)(=CC=CC=C1).[H]Cl,5.45
+NC1=CC=CC(C)=C1.[H]Cl,5.85
+O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],5.88
+O=P(OCC(CCCC)CC)(OCC(CCCC)CC)OCC(CCCC)CC,5.89
+C1(=C(C=CC=C1)N)OC.[H]Cl,6.05
+CCC(C)=NO,6.13
+OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2,6.17
+O=C(CCC(=O)O)NN(C)C,6.43
+O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl,7.02
+O=CNNC=O,7.59
+[O-][N+](C)=O,7.68
+NC1=C(C=CC(=C1)N)Cl,8.63
+OC2=C(C)C1=C(C(C)=C2)OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CC1,8.66
+NC1=C(C=CC(=C1)Cl)N,9.4
+CC1=NC=CN1,9.52
+CC(=O)OCC1=CC=CC=C1,9.59
+C1=C(C=CC=C1N)C.[H]Cl,10
+C1=CC(=CC(=C1OCC)[N+]([O-])=O)NC(=O)C,10.1
+NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,10.2
+CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC,10.5
+C1(=CC=C(C=C1)O)NC(C)=O,10.7
+NC1=C(C=CC(=C1)NC(=O)C)OCC,10.7
+CC(=C)CCl,11
+CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)C,11.6
+CC(=O)NC1=CC=C(C=C1)OCC,11.9
+ClC(=CCl)Cl,12
+CCC(CCCC)CO,12.9
+ClCCl,13
+OC(=O)CN(CC(=O)O)CC(=O)O,13.9
+O=CC1=CC=CC=C1,14
+OC(COC(C)(C)C)C,14.1
+CCCCOCCO,14.5
+CCC1=CC=CC=C1,15.1
+CC1CO1,15.7
+NC(=O)CCCCC,16.9
+C1CCCO1,18
+O=C1N(CCC1)C,20.7
+O=[N+](C1=CC(=C(C=C1)OC)N)[O-],22.1
+O=C1NC(=O)NC=C1,24.5
+ClC1=C(C=C(C=C1C(=O)O)Cl)N,25.4
+OC1=C(C=CC(=C1)/C=C/C(=O)O)O,27.2
+CCCl,28.1
+OC1=CC=C(C=C1C(C)(C)C)OC,30.7
+C1=CC=CC=C1C(COC(N)=O)COC(N)=O,31.1
+OC1=CC2=C(C=C1)OCO2,32.5
+O=C(C3=CC=C6C2=C34)C1=CC=CC=C1C4=CC=C2C(C5=CC=CC=C56)=O,32.8
+CC(=O)OC=C,45.5
+CC(=O)N,51
+CC(OC)(C)C,74.3
+OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,116
+OO,222
+CC(C)(C)O,295
+CCCCCC,352
diff --git a/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv
new file mode 100644
index 0000000..7c8e38b
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv
@@ -0,0 +1,568 @@
+STRUCTURE_SMILES,TD50_Rat_mmol
+ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,0.000000073
+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,0.000000884
+ClC1=C(Cl)C(Cl)=CC2=C1OC3=C(C=C(Cl)C(Cl)=C3Cl)O2,0.00000152
+[N+](=N/CCC)(/CCC)[O-],0.00000185
+O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H],0.00000305
+O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC,0.00000786
+C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC,0.0000102
+[N+](=N\C(C)C)(/C(C)C)[O-],0.0000206
+C(C1)N1C(=CC(=O)C=2N(C3)C3)C(=O)C=2N(C4)C4,0.0000218
+ClCOCCl,0.0000311
+C1=CC=CC(=C1)CCN(C)N=O,0.0000608
+ClCCN(C)CCCl,0.0000731
+[Cl-].[Cd+2].[Cl-],0.0000742
+O=S(=O)([O-])[O-].[Cd+2],0.000104
+O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O,0.00012
+F[C@@]([C@](C=C4)(C)C3=CC4=O)2[C@@H](O)C[C@]([C@](C5)([H])[C@@]([H])2CC3)(C)[C@@]1([C@](CO)=O)[C@@H]5OC(C)(C)O1,0.000122
+CN(CC(C)=O)N=O,0.000148
+CN(C)P(=O)(N(C)C)N(C)C,0.000192
+N(CC(CO)O)(CC(C)=O)N=O,0.0002
+[O-]\[N+](CC)=N/CC,0.000215
+[O-]\[N+](CC)=N/C,0.000215
+CCN(CC)N=O,0.000259
+O=NN1CCCCCCC1,0.000266
+N(CC(CO)O)(CC(O)C)N=O,0.0003
+OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,0.000307
+O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O,0.000337
+[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,0.000341
+O=NN(CCN1N=O)CCC1,0.000389
+CC(O)CN(C)N=O,0.000392
+O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC,0.000469
+O=C(C1=CC=CN=C1)CCCN(N=O)C,0.000482
+O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O,0.000487
+C(CCCN(N=O)C)(O)C1C=NC=CC=1,0.000492
+O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC,0.000503
+BrC2=C(C=C(Br)C(Br)=C2)C1=C(Br)C=C(Br)C(Br)=C1,0.000513
+O=NN(CC=C1)CC1,0.000536
+N1C=CC=C(C=1)C2N(N=O)CCC2,0.00054
+CN(CC)N=O,0.000571
+N(C(=O)NCC(C)O)(N=O)C(C)Cl,0.000592
+O=C(N(CC)N=O)OCC,0.000619
+C[N+](=NC)[O-],0.000629
+[H][C@]14[C@@]([C@]3([H])CC[C@@](O)(C#C)[C@](C)3CC4)([H])CCC2=CC(O)=CC=C12,0.000675
+OCC(=O)[C@@]54OC(O[C@@H]5C[C@@H]1[C@]4(C)C[C@H](O)[C@@H]2[C@@]3(C)/C=C\C(=O)\C=C3\CC[C@@H]12)CCC,0.000676
+O=NN1CCC(=O)NC1=O,0.000687
+N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,0.000696
+O=C(N(C)N=O)C1=C(N(N=O)C)N=CN1C,0.000809
+O=C(O[C@@H]5CC([C@@](CC5)(C)[C@]([H])3CC4)=CC[C@@]3([H])[C@@]2([H])[C@@]4(C)[C@]([C@H](C)CCCC(C)C)([H])CC2)CC1=CC=C(N(CCCl)CCCl)C=C1,0.000811
+OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,0.000831
+S=P(N1CC1)(N1CC1)N1CC1,0.000867
+CN(C(=O)N)N=O,0.000899
+O=C(N(CCF)N=O)N,0.000925
+O=NN1CCOCC1,0.000939
+[H][C@]12N(CC=C2COC([C@@](O)(C(O)(C)C)[C@H](C)OC)=O)CC[C@@H]1OC(\C(C)=C/C)=O,0.000945
+O=C1C2=C(C3=C(C=C2OC)OC4C3C=CO4)OC5=C1C(=CC(=C5OC)OC)O,0.000947
+C1C(N(C(CN1N=O)C)C)C,0.00096
+CN(C1=CC=CC=C1)N=O,0.00104
+O=C(N(CC)N=O)NCC(=O)C,0.00105
+BrC(CCl)CBr,0.0011
+C1CCN(CN1N=O)N=O,0.00115
+[O-]C12[C@@H](CC[N+](C)1CC=C2COC([C@](OC(C)=O)(C)[C@@H](C)\C=C3C=C)=O)OC/3=O,0.00123
+CN(N=O)C,0.00129
+[O-][N+](=O)c1ccc2c3ccccc3Cc2c1,0.00135
+CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl,0.00136
+O=NN(CCC)CCC,0.00143
+CC(C)OC1=CC=CC=C1OC(=O)N(C)N=O,0.00153
+C1=CC=CC(=N1)N(N=O)C,0.00156
+CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O,0.00157
+CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-],0.0016
+[O-][N+](C2=CC=C(O2)C1=CSC(NN(C)C)=N1)=O,0.00161
+C1=CC(=CC=C1N(N=O)C)F,0.00165
+NC1=C5C(C=C(S(=O)([O-])=O)C(/N=N/C6=CC=CC=C6)=C5O)=CC(S(=O)([O-])=O)=C1/N=N/C2=CC=C(C3=CC=C(/N=N/C4=C(N)C=C(N)C=C4)C=C3)C=C2.[Na+].[Na+],0.00178
+O=C(N(CCO)N=O)NCCCl,0.00182
+O=C(N(CCO)N=O)N,0.00183
+CC1=C2C3=C(C=C4C(=C3CC2)C=CC5=CC=CC=C45)C=C1,0.00183
+O=S(C1=C(/N=N/C2=CC=C(C3=CC=C(\N=N/C4=C(S(=O)([O-])=O)C=C5C(C(N)=CC(S(=O)([O-])=O)=C5)=C4O)C=C3)C=C2)C(O)=C(C(N)=CC(S(=O)([O-])=O)=C6)C6=C1)([O-])=O.[Na+].[Na+].[Na+].[Na+],0.00185
+O=C(O[C@@H]1CC[N+]2([O-])[C@@]([H])1C3=CC2)\C(C[C@@H](C)[C@](O)(CO)C(OC3)=O)=C([H])/C,0.00195
+O=C(C[C@@H]([C@@](O)=O)CC(O)=O)O[C@H]([C@@H](C)CCCC)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@@H](N)C)OC(C[C@@H]([C@@](O)=O)CC(O)=O)=O,0.00208
+N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O,0.00212
+C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl,0.00221
+O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],0.00228
+O=NN(C)CCCCCCCCCCCC,0.00235
+N(CC(C)=O)(CC=C)N=O,0.00236
+ClC/C=C/CCl,0.00238
+CN(N=O)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2,0.00242
+CN1CC[C@H]2OC(=O)C3(C[C@@H](C)[C@@](C)(O)C(=O)OC\C(=C\C1)C2=O)O[C@@H]3C,0.00242
+O=C(O[C@@H]1CCN2[C@@]([H])1C3=CC2)\C(C[C@@H](C)[C@](O)(CO)C(OC3)=O)=C([H])/C,0.00245
+CC1SC(SC(N1N=O)C)C,0.00251
+N(CCCCO)(CCCC)N=O,0.00262
+NC(=O)N(CC=C)N=O,0.00264
+O=C1OC(O)C(C(Cl)Cl)=C1Cl,0.00268
+OC1=C(C([O-])=O)C=C(N=NC2=CC=C(C3=CC=C(N=NC4=C([O-])C(/N=N/C(C=C(S([O-])(=O)=O)C=C5)=C5[O-])=CC=C4O)C=C3)C=C2)C=C1.[Na+].[Na+].[Cu+2],0.00272
+N(CCCC(F)(F)F)(CCCC(F)(F)F)N=O,0.00281
+NC1=CC=C(/C=C/C2=CC(OC)=CC=C2OC)C=C1,0.00282
+ClCCN[P]1(=O)OCCCN1CCCl,0.00283
+ClC13C5(Cl)C2(Cl)C4C(Cl)(C(Cl)(Cl)C12Cl)C3(Cl)C4(Cl)C5(Cl)Cl,0.00286
+O=C1O[C@@H]3CCN2C\C=C(\COC(=O)[C@](C)(O)[C@](C)(O)[C@H]1C)[C@@H]23,0.00289
+ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,0.00295
+O=C(N(CCCCCC)N=O)N,0.00296
+O=NN(CCN(C)C)C(=O)[NH2+]CC.[O-]N=O,0.00299
+O=NN(CC(=O)C)CC(=O)C,0.0031
+NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1,0.00312
+ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,0.0032
+CC1=C(C2=C(C=CC(=C2)OC)N1C(=O)C3=CC=C(C=C3)Cl)CC(=O)O,0.00321
+O=C(N(CC)N=O)NCCO,0.00324
+ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,0.00324
+NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,0.00328
+C1N(C(OC1)=O)N=O,0.00332
+O=C(N(CCCCC)N=O)N,0.00349
+O=C(N(CCO)N=O)NCC,0.00349
+O=C(N(CCCC)N=O)N,0.00356
+CN(N=O)C(=O)NCCC[C@H](N)C(O)=O,0.00361
+[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,0.00363
+N(CC=C)(CCO)N=O,0.00377
+C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5,0.00379
+O=C(N)C1=C(N=CN1)/N=N/N(C)C,0.0039
+O=C(NC2=C(Cl)C=NC=C2Cl)C1=CC(OC3CCCC3)=C(OC)C=C1,0.00404
+NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,0.0041
+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,0.00413
+O=C(N(CC(C)O)N=O)NCCCl,0.00416
+[C@]13([C@@](C(=O)CO)(CC[C@H]1[C@@H]2CCC=4[C@@]([C@H]2[C@H](C3)O)(\C=C/C(C=4)=O)C)O)C,0.00424
+O=NN(CCCC)CCCC,0.00437
+CC(NC1=CC=C(C2=CC=C(F)C=C2)C=C1)=O,0.00441
+[N+](CCCl)(CCCl)(C)[O-],0.00444
+C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,0.00453
+O=C(OC[C@@H](C(=O)O)N)C=[N+]=[N-],0.00458
+O=C1[C@H](OC(\C(C[C@@]([H])(C)[C@](C)2O)=C/C)=O)CCN(C)C/C=C1/COC2=O,0.00465
+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+],0.00468
+NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl,0.00476
+O=C(N(C)N=O)NC1=NC2=C(S1)C=CC=C2,0.00478
+N(CC(CO)O)(C)N=O,0.00482
+C1(N=C(SC=1)NN)C2=CC=C(C=C2)N,0.00499
+CC(C)C(O)(C(C)O)C(=O)OC\C1=C\CN2CC[C@@H](OC(=O)C(\C)=C\C)[C@@H]12,0.00501
+CN(N=O)C1=C(C(NC)=O)N(C)C=N1,0.00507
+N(CC(CO)O)(CC=C)N=O,0.00515
+O=NN(CC(C)O)CC(C)O,0.00522
+O=C(N(CCCCC)N=O)OCC,0.00537
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,0.00546
+N=C(N(N=O)C)N[N+](=O)[O-],0.00546
+O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,0.00549
+C1=CC=C2C(=C1)NC(NC2=O)C3=CC=C(S3)[N+]([O-])=O,0.00556
+CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2,0.00559
+N#CN(C)N=O,0.00564
+C1=COC=C1,0.00582
+O=C(C(F)(F)F)NC1=CC3=C(C2=CC=CC=C2C3)C=C1,0.00584
+OCCNC2=C1C=CC=CC1=NC(C3=CC=C([N+]([O-])=O)S3)=N2,0.00591
+[O-][N+](C=C2)=CC=C2/N=N/C1=CC=C(N(CC)CC)C=C1,0.00603
+ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,0.00603
+[O-][N+](=O)N(C)C,0.00607
+N(CC(C)O)(CC=C)N=O,0.00608
+N(CCCCCCCCCC)(C)N=O,0.00629
+C1(=CC(=NC(=N1)C2=CC=C(O2)[N+]([O-])=O)C)C,0.00634
+N(CCCCCCCCCCCCCC)(C)N=O,0.00643
+O=C(N(CCCO)N=O)N,0.00665
+O=C(CCCN(C)N=O)O,0.00672
+ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl,0.00681
+N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,0.00683
+N(CC(C)O)(CCO)N=O,0.00688
+CC/C(C2=CC=CC=C2)=C(C1=CC=CC=C1)/C(C=C3)=CC=C3OCCN(C)C.OC(C(CC(O)=O)(O)CC(O)=O)=O,0.00703
+N1/C(=N\C2=C(C1=S)N=CN2[C@]3(C([C@@]([C@](O3)(CO)[H])(O)[H])([H])[H])[H])N,0.00741
+N=C(N(CCC)N=O)N[N+](=O)[O-],0.00748
+NC1=NC(=NC(=N1)C2=CC=C(O2)[N+]([O-])=O)N,0.0077
+CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,0.00778
+O=C(NC2=C1C=C(C3=NNC(CC3)=O)C=C2)C1(C)C,0.00781
+C1=CC(=CC=C1N(C)N=O)N=O,0.00787
+O=NN1CCCC1,0.00798
+BrCCBr,0.00809
+NC(=O)N(CC)N=O,0.0081
+ClCCN(CCCl)[P]1(=O)NCCCO1,0.00846
+C1=CC=C2C(=C1)N=C(N=C2N(CCO)CCO)C3=CC=C(S3)[N+]([O-])=O,0.00871
+O=C(/C=C(C(C1=CC=C(C=C1)OC)=O)/Br)[O-].[Na+],0.00902
+ClCC(Cl)CCl,0.00916
+NC1=CC=C(C2=CC=C(N)C=C2)C=C1,0.00939
+N/1C(N(\C=C\1)C)=S,0.00999
+CN(CCCCCCCCCCC)N=O,0.0111
+[Hg+2].[Cl-].[Cl-],0.0115
+O=C(C)CN(N=O)CCO,0.0123
+CN(CCO)N=O,0.0124
+O=NN1CCCCC1,0.0125
+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0.0135
+NC1=CC=C2C3=C(C=CC=C3)OC2=C1,0.0135
+O=[N+](C1=CC=C2C3=C4C(=CC=C13)C=CC=C4C=C2)[O-],0.0135
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.0136
+NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,0.0136
+CN(C1=CC=C(C=C1)/N=N/C2=CC(=CC=C2)C)C,0.0137
+NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C.[H]Cl,0.014
+NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O,0.0141
+N(N(CCCO)C)=O,0.0141
+O=S(N1C[C@@H](C)C[C@H](C1)C)(C2=CC(C(O)=O)=C(Cl)C=C2)=O,0.0146
+CN(C1=CC=C(C=C1)/N=N/C2=CC=CC=C2)C,0.0147
+C1=CC=C2C(=C1)N=C(N=C2N3CCOCC3)C4=CC=C(S4)[N+]([O-])=O,0.0147
+CN(C)/N=N/C1=CC=CC=C1,0.0155
+O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC,0.0157
+N(CC(F)(F)F)(CC)N=O,0.0161
+C1=C(C=CC=C1OCC2CO2)OCC3CO3,0.017
+C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N,0.0172
+O=[N+]([O-])C3=CC=C(O3)/C=N/N1C(O[C@@H](CN2CCOCC2)C1)=O.Cl,0.0175
+ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1,0.0177
+O=[Cr](=O)(O[Cr](=O)(=O)[O-])[O-].[Na+].[Na+],0.0177
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,0.0178
+CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C,0.0179
+CNNCC1=CC=C(C=C1)C(=O)NC(C)C,0.0181
+NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1,0.0182
+O=NN(C)CCOS(C1=CC=C(C)C=C1)(=O)=O,0.0186
+O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N,0.0187
+O=P(OC=C(Cl)Cl)(OC)OC,0.0188
+NN,0.0191
+C(C1C=CC=CC=1)(=O)N(N=O)C,0.0197
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,0.0199
+NC1=C(C=CC(=C1)N)C,0.0202
+CCC(CC)[N+]([O-])=O,0.0202
+O=C1CCO1,0.0203
+O=P(N1C(C1)C)(N1C(C1)C)N1C(C1)C,0.0207
+O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,0.021
+O=C(N(CCCC)N=O)NCCCC,0.0213
+O=NN(CCCCC)CCCCC,0.0216
+[O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,0.0221
+C1(NC(CN1/N=C/C2=CC=C(O2)[N+](=O)[O-])C)=O,0.0224
+C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-],0.0227
+NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,0.0227
+[O-][N+](=O)C1=CC=C(O1)C=NN2CCNC2=O,0.0235
+O=NN(CCO)CCO,0.0236
+N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,0.0237
+N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,0.0259
+[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,0.026
+O=C(C)NC3=CC=C(C2=C3)C1=C(C2=O)C=CC=C1,0.026
+Clc1nc(NCC)nc(NC(C)(C)C#N)n1,0.0263
+O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,0.0272
+NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,0.0277
+C12C(=CC(=C(C=1O)/N=N/C3=C(C=C(C=C3)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S(=O)(=O)[O-])N)S(=O)(=O)[O-])OC)OC)S(=O)(=O)[O-])C=C(C=C2N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],0.0277
+CC(CC)[N+]([O-])=O,0.0277
+O=NN(C(=O)N)CCC,0.0287
+N(C(=O)N)(N=O)CC(=O)O,0.0293
+[C@]24([C@@](C(COC(=O)CCCc1ccc(cc1)N(CCCl)CCCl)=O)(CC[C@H]2[C@@H]3CCC=5[C@@]([C@H]3[C@H](C4)O)(\C=C/C(C=5)=O)C)O)C,0.0297
+CC1=C2C(=CO[C@H]([C@@H]2C)C)C(=C(C1=O)C(=O)O)O,0.0299
+C1(=CC(=CC(=C1N)C)C)C.[H]Cl,0.0301
+N(C1=CC=CC=C1)NC2=CC=CC=C2,0.0303
+N[C@@H](CCSCC)C(=O)O,0.0304
+C(N)(=O)OC(C#C)(C1C=CC=CC=1)C2C=CC(=CC=2)Cl,0.0307
+CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,0.0307
+O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.[Mg+2],0.0314
+O=S1(=O)CCCO1,0.0314
+ClCC1CO1,0.032
+CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,0.0326
+O=C(N(CC(C)C)N=O)N,0.0326
+N1=C(N=C(N(CO)CO)N=C1N(CO)CO)N(CO)CO,0.0333
+O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O,0.0334
+[N+](=O)([O-])c1ccccc1C,0.034
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.0341
+CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,0.0348
+O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],0.0352
+CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,0.0354
+N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,0.0362
+N(CC(CO)O)(CCO)N=O,0.0364
+N#CN(CC)N=O,0.0371
+ClC#CCl,0.0377
+Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,0.0385
+[O-][N+](C2=CC=C(O2)C1=CSC=N1)=O,0.0391
+N1(CC(N(C(C1)C)C(C2C=CC=CC=2)=O)C)N=O,0.0391
+C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1,0.0399
+O=NN1CCSCC1,0.0408
+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],0.0435
+OC2=NN=C(O2)C1=CC=C([N+]([O-])=O)O1,0.0437
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.044
+O=[C@@]([C@@H]1C=C([C@]4([H])N(C)C1)C3=C2C(C4)=C(NC2=CC=C3)Br)N[C@@]5([C@H](C)C)C(N([C@@H](CC(C)C)C(N7CCC[C@@]67[H])=O)[C@@]6(O)O5)=O.O=S(O)(C)=O,0.0449
+C=O,0.045
+C1(=NC(=NC(=N1)NC(C)=O)C2=CC=C(O2)[N+](=O)[O-])NC(C)=O,0.046
+C1(=CC=C(Cl)C=C1)N.[H]Cl,0.0465
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,0.0475
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.0492
+O=NN(CCCCCC1)CCCCCC1,0.0513
+NC(=O)C=C,0.0528
+[N+].C1(N(N=O)[O-])=CC=CC=C1,0.0538
+O=[N+](C1=CC=CC2=CC=CN=C12)[O-],0.0564
+OCC1CO1,0.0578
+Br(=O)(=O)[O-].[K+],0.0588
+[O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O,0.0593
+NC(CCSCC)C(=O)O,0.0598
+O=C/C=C/C,0.0599
+N(N1CCCCC1C2=CC=CN=C2)=O,0.0622
+O=[N+]([O-])C1=CC=C(O1)/C=N/N2C(N(CCO)CC2)=O,0.0623
+CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,0.0645
+C1(CCN(C1)N=O)O,0.0659
+CC/C(=C/CC)[N+](=O)[O-],0.067
+ClCOC,0.0683
+O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,0.0701
+[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,0.0703
+CC(N(C1=CC=CC2=C1CC3=C2C=CC=C3)C(C)=O)=O,0.0716
+[Se]=S,0.0721
+ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N,0.0722
+C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl,0.0738
+O=NN(CCN1)CC1,0.0763
+CC(=O)N(CC)CC,0.0768
+S=C1NCCN1,0.0796
+CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2,0.0802
+O=C1C=C(NC(=S)N1)CCC,0.0805
+C[As](=O)(C)O,0.0826
+ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,0.0885
+O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,0.0896
+O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N,0.0902
+C1(C)=CSC(=N1)NNC=O,0.0916
+O=C1NC(=S)NC=C1,0.0929
+C=CCl,0.0978
+C1=C(CO)OC=C1,0.0979
+COC1=C(C=CC=C1)[N+](=O)[O-],0.102
+OC(C=C)C1=CC=C2OCOC2=C1,0.103
+C1CCC[C@@H](N1N=O)C,0.103
+ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,0.105
+O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,0.108
+O=C1N(C=C)CCC1,0.108
+ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N,0.111
+O(C)c1cc(CC=C)ccc1OC,0.111
+O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C,0.114
+S=C(N(CC)CC)SCC(=C)Cl,0.117
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,0.118
+C1(N=CNN=1)N,0.118
+OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2,0.118
+C1(N(C(C)=NC=1)C)[N+](=O)[O-],0.12
+O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N,0.121
+C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,0.122
+[O-]\[N+](C)=N/CC,0.131
+C1(/N=N/C2=CC=CC=C2)=CC=CC=C1,0.132
+S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2],0.133
+NC1=C(C=C2C3=C(C=CC=C3)OC2=C1)OC,0.136
+C=C(Cl)C=C,0.141
+C([O-])(C)=O.[Pb+2].[O-]C(C)=O,0.143
+ClCCCl,0.148
+CC(=O)O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3,0.15
+COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,0.15
+CC(=S)N,0.153
+C1CCC[C@H](N1N=O)C,0.159
+CC1CC(=O)O1,0.16
+ClC(C(C)=C2)=CC(S(=O)([O-])=O)=C2/N=N/C1=C3C(C=CC=C3)=CC=C1O.ClC(C(C)=C5)=CC(S(=O)([O-])=O)=C5/N=N/C4=C6C(C=CC=C6)=CC=C4O.[Ba+2],0.164
+CC(=NO)C,0.166
+OC(C1=CC=C(C(=C1)CO)O)CNC(C)(C)C,0.167
+CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NC(C)=O)C=C2,0.167
+ClC1=NC(=NC(=N1)NC(C)C)NCC,0.17
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl,0.171
+C1=C2C(=CC=C1)C=CC=C2,0.172
+C=CBr,0.173
+Cl.CC(=O)O[C@@H](CC)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2,0.174
+C[As](C)(C)=O,0.177
+ClC(Cl)(Cl)Cl,0.181
+S=C(NCC)NCC,0.182
+C1(=C(C=CC=C1)N)OC.[H]Cl,0.186
+C1(/C=C(\C=C/C1=O)CCN)=[N+]=[N-].[H]Cl,0.188
+O=C=NC1=CC(N=C=O)=CC=C1C,0.194
+O=C3C[C@@H]4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](C)(O)CC[C@@H]12)[C@@]4(C)C\C3=C\O,0.201
+O=[N+](C1=CC=CC=C1)[O-],0.207
+C1CCCN(O1)N=O,0.209
+C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2,0.21
+S=C(N(C)C)NC,0.218
+C1(C(N\C(=N/C1=O)[O-])=O)(CC)CC.[Na+],0.222
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.222
+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],0.224
+C=CC1=CC=CC=C1,0.224
+CN[N+](=O)[O-],0.229
+N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,0.23
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,0.232
+ClC(C(Cl)(Cl)Cl)(Cl)Cl,0.234
+O=C(C)NCC1=NC(=NO1)C2=CC=C(O2)[N+]([O-])=O,0.236
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,0.239
+COC1C=C(C=CC=1C2NC3=CN=CC=C3N=2)S(C)=O,0.245
+CC1=CC(=C(C=C1C)N)C,0.249
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,0.25
+Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,0.252
+N1C=NN(C=1)CC(CN2N=CN=C2)(C3=C(C=C(C=C3)F)F)O,0.263
+O=C1OC2=C(C=CC=C2)C=C1,0.268
+C=CCN(CC=C)N=O,0.269
+CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,0.289
+O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3,0.29
+O(C1=CC=CC=C1)CC2CO2,0.293
+O=C(C[C@@H](C[C@@H](/C=C/C1=C(C2=C(N1C(C)C)C=CC=C2)C3=CC=C(C=C3)F)O)O)O,0.304
+NC1=CC=CC(C)=C1.[H]Cl,0.304
+O=P(OCCCl)(OCCCl)OCCCl,0.304
+O=[N+](C1=CN=C(S1)N)[O-],0.307
+OS(=O)(=O)O.NN,0.314
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],0.317
+C=CC#N,0.318
+O=[N+](C1=CC(=C(C=C1)OC)N)[O-],0.321
+C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+],0.338
+C1(NC(CN1N=O)=O)=O,0.339
+O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C,0.345
+OC1=C(C=CC=C1OC)O,0.348
+C\C(C)=C/Cl,0.351
+S=C(N1CCOCC1)SN1CCOCC1,0.366
+CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)C)C)C)C,0.381
+C1C(OC(O1)C(C)I)CO,0.391
+FCCl,0.402
+O\N=C1\CCCC1,0.413
+O=C1C2=C(C=CC=C2C(=O)C3=C1C=CC=C3)O,0.417
+CC1=C(C=CC=C1)N=O,0.419
+OCC(CO)(CBr)CBr,0.424
+NC1=CC2=C(C=CC=C2)C=C1,0.43
+C=CF,0.434
+NC1=C2C(=CC=C1)C(=CC=C2)N,0.44
+ClC(Cl)Br,0.443
+O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N,0.452
+C1C(C2=CC=CC=C2)O1,0.461
+NC(=O)OCC,0.464
+C1CO1,0.484
+C1=CC=CC=C1C(O)C(N(C)N=O)C,0.49
+CC(CON=O)C,0.525
+C1=C(C(=CC(=C1N)C)C)C.[H]Cl,0.574
+O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N,0.582
+[Mn+2].[S-]C(=S)NCCNC(=S)[S-],0.592
+[O-][N+](C1=CN=C(NC(NCC)=O)S1)=O,0.606
+O=C1C2=CC3=C(C=C2N(C=C1C(=O)O)CC)OCO3,0.639
+,0.647
+OC1=C(C=CC=C1)O,0.649
+O=C(N(C)C)NC1=CC=C(C=C1)Cl,0.659
+[O-][N+](C)=O,0.662
+CCC1=CC=CC=C1,0.684
+O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],0.684
+CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C,0.696
+COC2=CC=C(C=C2)CN(CCN(C)C)C1=NC=CC=C1.OC(\C=C/C(O)=O)=O,0.697
+NC1=CC(=CC=C1OC)C,0.714
+CCCCOP(=O)(OCCCC)OCCCC,0.717
+O=[N+](C1=CC(=C(C=C1)N)O)[O-],0.72
+C(CCl)(F)(F)F,0.737
+OC1=CC=C(C=C1)O,0.752
+NC(=O)OC,0.754
+ON=C1C=CC(=NO)C=C1,0.767
+NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,0.775
+C1/C=C\CN(O1)N=O,0.794
+O=[N+](OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[O-],0.806
+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=C(C=C5)N(C)C.[Na+],0.834
+O=NN(C1=CC=CC=C1)C2=CC=CC=C2,0.842
+Cl\C=C\CCl,0.847
+N1=CC=CC=C1,0.851
+CCC(C)=NO,0.855
+C12(C(=CC(=C(C=1/N=N/C3=C(C=C(C=C3)C)C)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+],0.864
+O=C(CC(C)C)OCC=C,0.865
+O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC,0.866
+CCCC1=CC2=C(C=C1)OCO2,0.871
+CC(C)(C)O,0.872
+ClC(=C(Cl)Cl)Cl,0.874
+Cl\C=C\CCl,0.901
+S=C([S-])NCCNC([S-])=S.[Zn+2],0.925
+C1(C(=CC=C(C=1)C)C)N.[H]Cl,0.964
+C=CCN=C=S,0.968
+CC1=C(C=C(C=C1)C)OCCCC(C(=O)O)(C)C,0.987
+N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2,1.01
+O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O,1.02
+CN(C1=CC=CC=C1)C,1.03
+CC1=CC(C)=C(/N=N/C2=C(C(S([O-])(=O)=O)=CC3=C2C=CC(S([O-])(=O)=O)=C3)O)C=C1C.[Na+].[Na+],1.05
+F/C(F)=C(\F)F,1.07
+O=C(C1=CC=NC=C1)NN,1.09
+NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl,1.1
+O=C(OCC)C=C,1.19
+NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,1.21
+CC(=C)CCl,1.25
+OC(=O)C(Cl)Cl,1.25
+O=P(H)(OC)OC,1.26
+CC1CO1,1.28
+NC(=S)N,1.29
+C(=C/C=O)\[O-].[Na+],1.3
+Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2,1.33
+N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O,1.34
+OC1=C(C=CC=C1)C2=CC=CC=C2,1.36
+CCBr,1.37
+C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,1.37
+OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,1.41
+NC1=CC(S(=O)([O-])=O)=CC2=C1C(O[Cu]OC4=C(C=CC(C5=CC(O[Cu]OC7=C(C(S(=O)([O-])=O)=CC8=C7C(N)=CC(S(=O)([O-])=O)=C8)\N=N6)=C/6C=C5)=C4)\N=N3)=C/3C(S(=O)([O-])=O)=C2.[Na+].[Na+].[Na+].[Na+],1.44
+ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],1.48
+NC1=C(C=CC(=C1)Cl)N,1.5
+CC(=C)[C@@H]1CCC(=CC1)C,1.5
+OC1=C(C=CC(=C1)/C=C/C(=O)O)O,1.65
+OC(=O)C1=CC=C(C=C1)[N+](=O)[O-],1.72
+CC(C)(C)NCC(O)C1=CC(O)=CC(=C1)O,1.82
+O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC,1.83
+O=N(=O)c1ccc(C)cc1,1.87
+CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,1.87
+NC2=NC(C3=CC=CC=C3)=C(CCOCC)C1=NC=NN12,1.93
+OC1=C(C=C(C=C1)N)[N+](=O)[O-],2
+OC1=C(C=CC(=C1)C)O,2
+OC1=C(C=C(C=C1Cl)Cl)Cl,2.05
+SC1=NC2=C(C=CC=C2)S1,2.06
+NC1=CC=CC=C1[H]Cl,2.08
+O(CC1(C)C)C1=O,2.11
+C1=CC=CC=C1,2.16
+ClC1=CC=CC=C1,2.19
+ClC(Cl)Cl,2.19
+NC1=C(C=CC(=C1)N)Cl,2.21
+OC1=CC=C(C=C1C(C)(C)C)OC,2.25
+O=N[O-].[Na+],2.42
+C12(C(=CC(=C(C=1/N=N/C3=C4C(=C(C=C3)S(=O)(=O)[O-])C=CC=C4)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+].[Na+],2.43
+BrC(Br)Br,2.56
+C1(=CC=CN=C1)CCl.[H]Cl,2.64
+[K+].[I-],2.65
+O=C2c1ccccc1C(=O)c3c2c(O)cc(O)c3O,2.65
+C=CCC1=CC=C2C(=C1)OCO2,2.72
+C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,2.75
+O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,2.83
+NC(NC1=CC=C(C=C1)OCC)=O,2.98
+C1COCCO1,3.03
+CC(=O)N,3.05
+CCC1CO1,3.05
+P(=O)(OC)(OC)N1CCOCC1,3.15
+N1(C(=CN=C1C)[N+](=O)[O-])CCO,3.17
+C1(=CC=C(C=C1)O)NC(C)=O,3.27
+OC1=C(O)C=C4C(C[C@](COC2=C3C=CC(O)=C2O)([C@@]34[H])O)=C1,3.31
+C1(=C(C=CC=C1)C(OCCCC)=O)C(OCC2=CC=CC=C2)=O,3.33
+COC1=CC(=C(C=C1)N)C,3.43
+CC=O,3.47
+BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,3.48
+[Na+].[O-]C1=C(C=CC=C1)C2=CC=CC=C2,3.5
+C1=COC2=C1C=CC=C2,3.59
+C1=CC=C(C(O)C)C=C1,3.75
+O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,3.76
+[Na+].C1(=C(C=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-])NC3=CC=CC=C3,3.78
+OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,3.81
+FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1,3.82
+CC(=O)OC=C,3.96
+C(CCC)(CCC)C(=O)[O-].C(CCC)(CCC)C(=O)[O-].[Ca+2],3.98
+C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,3.99
+CC1CC(OC(O1)C)OC(=O)C,4.11
+C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2,4.14
+ClC1=CC=C(C=C1)Cl,4.38
+C1=CC=CC=C1C(COC(N)=O)COC(N)=O,4.58
+CC(=C)C=C,4.6
+C=CC=C,4.83
+ClC(=CCl)Cl,5.08
+COC1=CC=C(C=C1)O,5.3
+O=[N+](C1=CC(=C(C=C1)O)N)[O-],5.44
+OC(=O)CCCCCCCCCCN,5.46
+COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,5.5
+CP(=O)(OC)OC,5.64
+C1CCCO1,5.64
+NC1=NC(=NC(=N1)N)N,5.83
+O=C1NC(=O)NC=C1,5.99
+Cl.Cl.Cl.Cc1ccc(cn1)C\C2=C\N/C(=N\C2=O)NCCSCc3ccc(CN(C)C)o3,6.43
+CN1N(C2=CC=CC=C2)C(=O)C=C1C,6.53
+O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl,6.92
+CC(=O)NC1=CC=C(C=C1)OCC,6.97
+O=CC1=CC=CO1,7.11
+O=S(=O)(C1=CC=C(C=C1)/C(=C2\C=C/C(=[N+](/CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)C=C2)C4=CC=C(C=C4)N(CC5=CC(=CC=C5)S(=O)(=O)[O-])CC)[O-].[Na+].[Na+],7.11
+CC(OC)(C)C,7.96
+ClCCl,8.52
+ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N,8.54
+CC1(CC(=CC(=O)C1)C)C,8.75
+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+],8.77
+OC(=O)CN(CC(=O)O)CC(=O)O,9.26
+OC1=CC2=C(C=C1)OCO2,9.77
+[Al+3].[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC,10.3
+O=C1[N-]S(=O)(=O)C2=CC=CC=C12.[Na+],10.4
+CC1=NC=CN1,10.6
+O=C(OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC,11.7
+N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1,15.1
+ClC(Cl)C(F)(F)F,15.5
+O=C(CCC(=O)O)NN(C)C,15.6
+OCCOCCO,15.6
+O=S(C1=C3C(C=CC=C3)=C(O)C(/N=N/C2=CC(S(=O)([O-])=O)=C(C)C=C2C)=C1)([O-])=O.[Na+].[Na+],16.9
+O=C1OC2=C(C=CC=C2)CC1,20
+CC1=C(C=CC=C1)S(=O)(=O)N,23.1
+CC1=CC=CC(C)=C1,29.3
+CC1=CC=CC=C1,33.2
+NCC1(CC(=O)O)CCCCC1,34.2
+CC1=C(C=CC(=C1)C)C,36.2
+C12(C(=CC(=CC=1S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC(=C2/N=N/C3=C4C(=C(C=C3)S(=O)(=O)[O-])C=CC=C4)O).[Na+].[Na+].[Na+],40.5
+C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,43.4
+CC(Cl)(Cl)F,45
+NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,47.8
+CC(C)=C,63.3
+C(O)(=O)[O-].[K+],130
+CCO,198
+FCC(F)(F)F,293
+NCC(O)=O,342
diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv
new file mode 100644
index 0000000..c0e8158
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv
@@ -0,0 +1,87 @@
+STRUCTURE_SMILES,ActivityOutcome_CPDBAS_Hamster
+O=C(N(CC(C)=O)N=O)NCCCl,active
+CN(C)N,active
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,active
+N(NC)C.[H]Cl.[H]Cl,active
+N(CC(CO)O)(CC(C)=O)N=O,active
+O=C(N(C)C)Cl,active
+N(CC(CO)O)(CC(O)C)N=O,active
+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,active
+O=C(N(CC)N=O)NCCO,active
+O=C(N(CC)N=O)NCC(=O)C,active
+N(CC(CO)O)(C)N=O,active
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,active
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
+ClCOC,active
+N(C(=O)N)(N=O)CC(C)=O,active
+C=CCN(CC=C)N=O,active
+C=CCl,active
+C1(CN(N=O)CC(O1)C)C,active
+N(CC(C)=O)(CC=C)N=O,active
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,active
+NC(=O)OCC,active
+O=C(C)CN(N=O)CCO,active
+C1C(N(C(CN1N=O)C)C)C,active
+O=NN1CCCCC1,active
+N1C=CC=C(C=1)C2N(N=O)CCC2,active
+C1(CN(CC(N1N=O)C)N=O)C,active
+N(CCN(C)C)(C)N=O,active
+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,active
+[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,active
+CCOC(=O)N(C)N=O,active
+NN,active
+O=NN1CCC1,active
+O=NN1CCCC1,active
+OS(=O)(=O)O.NN,active
+O1C(N(CC1C)N=O)=O,active
+C1N(COC1)N=O,active
+O=NN1CCOCC1,active
+OCC1CO1,active
+Br(=O)(=O)[O-].[K+],active
+CC1=CC(=O)NC(=S)N1,active
+CNN,active
+CN(N)C=O,active
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,active
+O=C(N(CCC1=CC=CC=C1)N=O)N,active
+CC=O,active
+O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,inactive
+C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,inactive
+ClC(=CCl)Cl,inactive
+O=C1OC2=C(C=CC=C2)C=C1,inactive
+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,inactive
+C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,inactive
+[Cl-].[Cd+2].[Cl-],inactive
+C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,inactive
+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,inactive
+OC1=CC=C(C=C1C(C)(C)C)OC,inactive
+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,inactive
+O=S(=O)([O-])[O-].[Cd+2],inactive
+CCO,inactive
+O=C(NC1=CC=CC=C1)OC(C)C,inactive
+C1(=CC(=C(O)C=C1)O)C(O)=O,inactive
+O=CC1=CC=CO1,inactive
+O=C(C(=C)C)OC,inactive
+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,inactive
+O=N[O-].[Na+],inactive
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,inactive
+O=C(C1=CC=CN=C1)CCCN(N=O)C,inactive
+OC(=O)C1=CC=NC=C1,inactive
+O=C(C1=CC=NC=C1)NN,inactive
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,inactive
+CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,inactive
+O=C(NC1=CC=CC(=C1)Cl)OC(C)C,inactive
+C=O,inactive
+C1(CCN=C=S)=CC=CC=C1,inactive
+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],inactive
+O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,inactive
+C=C(Cl)C=C,inactive
+Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,inactive
+CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,inactive
+N(CC(CO)O)(CCO)N=O,inactive
+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,inactive
+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],inactive
+C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,inactive
+F[B-](F)(F)F.[Na+],inactive
+N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,inactive
+C1(N=CNN=1)N,inactive
+OCCNN,inactive
diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv
new file mode 100644
index 0000000..d1583c2
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv
@@ -0,0 +1,978 @@
+STRUCTURE_SMILES,ActivityOutcome_CPDBAS_Mouse
+ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,active
+ClC(Cl)Cl,active
+ClC(Cl)Br,active
+ClC#CCl,active
+ClC(C(Cl)Cl)(Cl)Cl,active
+ClC(CCl)(Cl)Cl,active
+CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC,active
+ClC(Cl)(Cl)Cl,active
+C(COCCl)OCCl,active
+ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12,active
+O=C1C23C4C5C6(C(=O)C7=C(O)C(C)=CC(=C7C(C6=C(C2C5O)O)=O)O)C(C4O)C(=C3C(=O)C8=C1C(O)=C(C)C=C8O)O,active
+O=C1CCO1,active
+O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N,active
+C1=CC(=CC(=C1OCC)[N+]([O-])=O)NC(=O)C,active
+CC1=CC(=C(C=C1C)N)C,active
+ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl,active
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
+NN,active
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl,active
+ClC(=CCl)Cl,active
+O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,active
+ClC(C(=O)O)(Cl)Cl,active
+BrC(CCl)CBr,active
+O=NN(C)C1=NC=NC2=C1N=CN2,active
+ClC(=C(Cl)Cl)Cl,active
+O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],active
+ClC(CC(Cl)C(Cl)CCC(Cl)CC)C(Cl)C(Cl)CCl,active
+ClC(C(Cl)Cl)Cl,active
+ClC/C=C/CCl,active
+ClC(C1=CC=CC=C1)(Cl)Cl,active
+C(=C/C=O)\[O-].[Na+],active
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,active
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,active
+ClC(C(Cl)(Cl)Cl)(Cl)Cl,active
+O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl,active
+ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1,active
+NC1C=CC2=C(N=1)NC3=CC=CC=C23,active
+ClC1C(C(C(Cl)C(C1Cl)Cl)Cl)Cl,active
+O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1,active
+O=[N+](C1=CC2=C(C=C1)NC=N2)[O-],active
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],active
+O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],active
+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,active
+ClCCl,active
+O=C1C(=CNC(=O)N1)F,active
+N=C(N(CC)N=O)N[N+]([O-])=O,active
+O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1,active
+ClCC1=CC=CC=C1,active
+ClC2(Cl)C1(Cl)C(=C)C(CCl)(CCl)C2(Cl)C(Cl)C1Cl,active
+C=CCC1=CC=C2C(=C1)OCO2,active
+C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1,active
+O=[N+](C1=CC(=C(C=C1)OC)N)[O-],active
+O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC,active
+ClC1=C(C=CC=C1)[N+](=O)[O-],active
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,active
+ClC1=C(Cl)C(Cl)=CC2=C1OC3=C(C=C(Cl)C(Cl)=C3Cl)O2,active
+ClC1=C(C=C(C=C1C(=O)O)Cl)N,active
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,active
+N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2,active
+O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O,active
+O=C1C(C2=C(C(O)=C3C)C(O)=C(NC(\C(C)=C/C=C/[C@@H]5C)=O)C(/C=N/N4CCN(C)CC4)=C2O)=C3O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]5O,active
+NC1=CC=C(C=C1)C2=CC=C(C=C2)F,active
+O=C1C=C(NC(=S)N1)CCC,active
+C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,active
+O=C1C(O)=COC(CO)=C1,active
+ClC1=CC(Cl)=C(/C(OP(=O)(OC)OC)=C/Cl)C=C1Cl,active
+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,active
+ClC1=CC=C(C=C1)Cl,active
+O=C1C=CC(=O)C=C1,active
+O=NN(CCCC)CCCC,active
+C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2,active
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-],active
+C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl,active
+O=NN(C)C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,active
+CC/C(=C/CC)[N+](=O)[O-],active
+NC1=CC=CC2=C1C=CC=C2,active
+O=NN1CCCCC1,active
+Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,active
+NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,active
+C1=C(CO)OC=C1,active
+CCC(CCCC)CO,active
+CCC(C)=NO,active
+O=CNNC=O,active
+O=S(=O)(C1=CC=C(C=C1)C(=O)O)N(CCC)CCC,active
+NC(=O)NNC1=CC=CC=C1,active
+O=CNN,active
+CC(OC)(C)C,active
+N1(C(=CN=C1C)[N+](=O)[O-])CCO,active
+S=C(N(CCO)CCO)[S-].[K+],active
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
+CC(=O)NN,active
+O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,active
+CC(CON=O)C,active
+CC(C1=C(C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])(C)C,active
+COC1=C(C=CC=C1)[N+](=O)[O-],active
+O=NN1CCN(N=O)CC1,active
+O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1,active
+CC=NN(C)C=O,active
+O=NN1CCCCCC1,active
+OCCNN,active
+CC/C(C2=CC=CC=C2)=C(C1=CC=CC=C1)/C(C=C3)=CC=C3OCCN(C)C.OC(C(CC(O)=O)(O)CC(O)=O)=O,active
+CC=CCl,active
+O=P(OC)(OC)OC,active
+OO,active
+Cl.CCCCNN,active
+Cl[C@@]1(C(C)2C)C(Cl)(Cl)C(Cl)([C@](Cl)(C2=C)C1Cl)Cl,active
+O=C1OC2=C(C=CC=C2)C=C1,active
+O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,active
+CCCCC/C=N/N(C=O)C,active
+NC1=C(C=CC(=C1)NC(=O)C)OCC,active
+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,active
+O=C1N2CC3=CC=CC=C3C(=O)N2CC4C=CC=CC1=4,active
+O=C1NC(=O)NC=C1,active
+ClCCN(CCCl)[P]1(=O)NCCCO1,active
+O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,active
+O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC,active
+O=C1NC(=S)NC=C1,active
+C=CCOCC1CO1,active
+CCCC1=CC2=C(C=C1)OCO2,active
+CCCC/C=N/N(C=O)C,active
+NNCCC.[H]Cl,active
+CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,active
+[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,active
+O=CCCl,active
+OC2=C(C)C1=C(C(C)=C2)OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CC1,active
+CCC1=CC=CC=C1,active
+O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N,active
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N),active
+O=C4C=C2[C@@](CC4)([H])[C@]1([H])[C@](CC2)([H])[C@@](CC3)([H])[C@@](CC1)(C)[C@]3(OC(C)=O)C#C,active
+C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2,active
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,active
+O=CC1=CC=CC=C1,active
+N(N)(CCCC)C=O,active
+CCCl,active
+CCCCOP(=O)(OCCCC)OCCCC,active
+NC1=CC(=CC=C1OC)C,active
+NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,active
+NC1=C(C=CC(=C1)N)Cl,active
+NC1=C5C(C=C(S(=O)([O-])=O)C(/N=N/C6=CC=CC=C6)=C5O)=CC(S(=O)([O-])=O)=C1/N=N/C2=CC=C(C3=CC=C(/N=N/C4=C(N)C=C(N)C=C4)C=C3)C=C2.[Na+].[Na+],active
+NC1=C2C(=CC=C1)C(=CC=C2)N,active
+O=C(C[C@@H]([C@@](O)=O)CC(O)=O)O[C@H]([C@@H](C)CCCC)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@@H](N)C)OC(C[C@@H]([C@@](O)=O)CC(O)=O)=O,active
+OC1=CC=C(C=C1C(C)(C)C)OC,active
+NC1=C(C=CC(=C1)N)C,active
+NC1=C(C=CC(=C1)Cl)N,active
+O[C@]1(C(C)2C)[C@]2([H])[C@@](C=C(CO)C4)([H])[C@]([C@@](C=C3C)([H])[C@@]4(O)C3=O)(O)[C@H](C)[C@H]1O,active
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,active
+ClC(Br)Br,active
+NC1=CC=C(C2=CC=C(N)C=C2)C=C1,active
+NC1=CC=C(C=C1OC)/N=N/C2=CC=CC=C2,active
+NC1=CC=C(/C=C/C2=CC(OC)=CC=C2OC)C=C1,active
+CC(=O)OC=C,active
+NC1=CC=C(C=C1)C2=CC=CC=C2,active
+CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,active
+NC(=O)CCCCC,active
+NC(=O)OC=C,active
+O=C(C1=CC=CC=C1)NN,active
+FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1,active
+NC(=O)OCC,active
+NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,active
+O=C(C1=CC=NC=C1)NN,active
+NC(=O)NC1=CC=C(C=C1)C,active
+NC1=C(C=C(C=C1Cl)Cl)Cl,active
+ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl,active
+NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,active
+NC1=C(C=C(C=C1)N)[N+](=O)[O-],active
+O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC,active
+NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,active
+O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,active
+NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12,active
+O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl,active
+O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],active
+O(C)c1cc(CC=C)ccc1OC,active
+O=[N+](C1=CC=C(C=C1)Cl)[O-],active
+NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,active
+C\C(C)=C/Cl,active
+CC(CC1=CC2=C(C=C1)OCO2)S(=O)CCCCCCCC,active
+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],active
+O=[N+](C1=CC=CC=C1)[O-],active
+O=[Mo](=O)=O,active
+ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,active
+O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-],active
+C=CC(C1=CC=C(C=C1)OC)O,active
+CC(=O)NC1=CC=C(C=C1)OCC,active
+NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,active
+ClC2=C(C=CC(Cl)=C2Cl)C1=C(Cl)C(Cl)=CC=C1,active
+C1(C(=CC=C(C=1)C)C)N.[H]Cl,active
+O=[N+](C1=CC(=C(C=C1)C)N)[O-],active
+CNN,active
+NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1,active
+NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,active
+NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,active
+NC1=CC=CC(C)=C1.[H]Cl,active
+NC1=CC=C(OC2=CC=C(N)C=C2)C=C1N,active
+NC1=CC2=C(C=CC=C2)C=C1,active
+C1CCCO1,active
+NS(C1=C(Cl)C=C(NCC2=CC=CO2)C(C(O)=O)=C1)(=O)=O,active
+O=[O+1][O-1],active
+C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+],active
+CCCCOCCO,active
+NNC1=CC=CC=C1.[H]Cl,active
+NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl,active
+NC2=C(O)C=C(C=C2)C(C=C1O)=CC=C1N.Cl.Cl,active
+O=C=NC1=CC(N=C=O)=CC=C1C,active
+NC3=CC1=C(C=C3)OC2=C1C=CC=C2,active
+Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,active
+CS(=O)(=O)OC,active
+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,active
+F/C(F)=C(\F)F,active
+CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl,active
+CCCCCNN.[H]Cl,active
+O=C(O[C@@H]5CC([C@@](CC5)(C)[C@]([H])3CC4)=CC[C@@]3([H])[C@@]2([H])[C@@]4(C)[C@]([C@H](C)CCCC(C)C)([H])CC2)CC1=CC=C(N(CCCl)CCCl)C=C1,active
+COC1=C(O)C=CC(=C1)C=NNC(=O)C2=CC=NC=C2,active
+O=C(CCC(=O)O)NN(C)C,active
+O=C(N)C1=C(N=CN1)/N=N/N(C)C,active
+N(C1=CC=CC=C1)NC2=CC=CC=C2,active
+N(N)(CC)C=O,active
+CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)C,active
+OC1=C(C=C(C=C1Cl)Cl)Cl,active
+CN(N=O)C,active
+N(C)[N+].S(=O)(=O)([O-])O,active
+[K+].C1(=CC=C2C(=N1)N(C=C(C2=O)C([O-])=O)C)/C=C/C3=CC=C(O3)[N+]([O-])=O,active
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,active
+ClCCN[P]1(=O)OCCCN1CCCl,active
+CN(C(=O)N)N=O,active
+ClCOCCl,active
+ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,active
+ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,active
+ClCCN(CCCl)C1=CC=C(CC(OC3=CC=C(C4=C3)[C@]2([H])[C@](CC4)([H])[C@@](CC[C@@H]5OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)([H])[C@]5(C)CC2)=O)C=C1,active
+NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O,active
+N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,active
+CN(N)C=O,active
+C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N,active
+CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,active
+NC(=S)C1=CC(=NC=C1)CC,active
+CN(C)N,active
+CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,active
+O=C(OCC)C=C,active
+CC(=S)N,active
+N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,active
+O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC,active
+ClCCCl,active
+ClC(=CCl)Cl,active
+NC1=CC(S(=O)([O-])=O)=CC2=C1C(O[Cu]OC4=C(C=CC(C5=CC(O[Cu]OC7=C(C(S(=O)([O-])=O)=CC8=C7C(N)=CC(S(=O)([O-])=O)=C8)\N=N6)=C/6C=C5)=C4)\N=N3)=C/3C(S(=O)([O-])=O)=C2.[Na+].[Na+].[Na+].[Na+],active
+N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,active
+C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
+N1=CC=CC=C1,active
+NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1,active
+NC(=O)C1=C(C=CC=C1)OCC,active
+O=C(CC(C)C)OCC=C,active
+O=C(C3=CC=C6C2=C34)C1=CC=CC=C1C4=CC=C2C(C5=CC=CC=C56)=O,active
+O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O,active
+N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,active
+CC(C)(C)NC(=O)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]1[C@H]3CC[C@H]2NC(=O)\C=C/[C@]12C,active
+CC(Cl)CCl,active
+N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O,active
+O=C(N(CCO)N=O)N,active
+N(NC(CC[C@H](N)C(=O)O)=O)C1C=CC(=CC=1)C(=O)O,active
+N(NCCCC)CCCC.Cl.Cl,active
+N(NCC=C)CC=C.[H]Cl.[H]Cl,active
+CCCCCC,active
+N(N)(CC=C)CC=C,active
+N(NC(C)=O)C1=CC=C(C=C1)CO,active
+N(NC(C)=O)C(C1=CC=NC=C1)=O,active
+C1(C2=C(C=CC=C2)N)(=CC=CC=C1).[H]Cl,active
+N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,active
+N=C(N)NCCC[C@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)C=O,active
+N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+],active
+CC(NC(=O)C1=CC(=CC(=C1)Cl)Cl)(C#C)C,active
+N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,active
+N#[N+]C1=CC=CC=C1.O=S([O-])(O)=O,active
+N=C(N(N=O)C)N[N+](=O)[O-],active
+NC1=CC(=CC=C1C)Cl,active
+C1(=C(C=CC(=C1)Cl)N)C.[H]Cl,active
+OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2,active
+C1(=C(C=CC=C1)N)OC.[H]Cl,active
+O=C1OC2=C(C=CC=C2)CC1,active
+OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,active
+C1(=C(C(=C(C(=C1N)F)N)F)F)F.[H]Cl.[H]Cl,active
+C1(=C(C(OCCCCCCC(C)C)=O)C=CC=C1)C(OCCCCCCC(C)C)=O,active
+O=C(OC)C1=CCCN(C)C1.[H]Cl,active
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
+OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC,active
+C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
+OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,active
+C=CCC1=CC=C(C=C1)OC,active
+C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,active
+C=CC#N,active
+C=CC=C,active
+ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,active
+OC1=CC=C(C=C1)O,active
+C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,active
+C=C(Cl)C=C,active
+C=C(Cl)Cl,active
+C=CCl,active
+OC1=C(C=CC(=C1)/C=C/C(=O)O)O,active
+C=O,active
+OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O,active
+C=CC1=CC=CC=C1,active
+C=CC1CCC=CC1,active
+OC1=C(C=CC=C1)O,active
+OC(C=C)C1=CC=C2OCOC2=C1,active
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
+C1=C(C(=CC(=C1N)C)C)C.[H]Cl,active
+C1(=CC=C(Cl)C=C1)N.[H]Cl,active
+C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23,active
+C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl,active
+NN(C=O)CCC,active
+C1COCCO1,active
+C1=C(C=CC=C1OCC2CO2)OCC3CO3,active
+S=C1NCCN1,active
+OC(=O)CN(CC(=O)O)CC(=O)O,active
+C1(N=CNN=1)N,active
+C1(NNC(C)=O)=CC=CC=C1,active
+C1(NS(=O)(=O)[O-])CCCCC1.[Na+],active
+C1(=CC=C(N)C=C1)C.[H]Cl,active
+[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,active
+OC(COC(C)(C)C)C,active
+C1(=CC(=CC(=C1N)C)C)C.[H]Cl,active
+O=C(NCO)C=C,active
+C1(=CC=C(C=C1)O)NC(C)=O,active
+ClC(C(O)O)(Cl)Cl,active
+NC1=C(C=C(C=C1Cl)N)Cl,active
+N(NC)C.[H]Cl.[H]Cl,active
+CC1=C2C=CC=CC2=C(C3=CC=C4C(=C13)C=CC=C4)C,active
+C1(=CC=CC=C1)CCNN.S(O)(O)(=O)=O,active
+C1(=CC=CN=C1)CCl.[H]Cl,active
+O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,active
+[O-][N+](C1=CN=C(NC(NCC)=O)S1)=O,active
+[O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O,active
+CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,active
+[Se]=S,active
+S=P(N1CC1)(N1CC1)N1CC1,active
+[O-][N+](C)=O,active
+ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,active
+O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,active
+OS(=O)(=O)O.NN,active
+Br(=O)(=O)[O-].[K+],active
+O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C,active
+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],active
+CC(=O)N,active
+OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC,active
+O=P(OC=C(Cl)Cl)(OC)OC,active
+O=C(NC1=CC=C(C=C1)OCC)CC(C)O,active
+ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],active
+C1C(OC(O1)C(C)I)CO,active
+S=P(SCN1C(=O)SC(=N1)OC)(OC)OC,active
+[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,active
+C1=CC=CC=C1C(COC(N)=O)COC(N)=O,active
+[Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,active
+ClCCOCCCl,active
+CC(=O)OCC1=CC=CC=C1,active
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,active
+[N+](=O)([O-])c1ccccc1C,active
+C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl,active
+CC(CCl)OC(C)CCl,active
+C1(C(=CC=C(C=1)N)O)N.[H]Cl.[H]Cl,active
+[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,active
+ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,active
+C1(=C(C(=C(C=C1)C(C)=O)O)CCC)OCCCCC2NN=NN=2,active
+OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,active
+O=CC1=CC=CO1,active
+C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2,active
+OC1=CC2=C(C=C1)OCO2,active
+OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,active
+C[Hg]Cl,active
+C1(C(=CC=C(C=1)C)N)C.[H]Cl,active
+O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC,active
+OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,active
+C(NN)(N)=O.Cl,active
+BrC2=C(C=C(Br)C(Br)=C2)C1=C(Br)C=C(Br)C(Br)=C1,active
+BrCCBr,active
+C=CF,active
+OCCN(CCO)CCO,active
+S=C(N(CC)CC)SCC(=C)Cl,active
+O=C2C(CO)NC(=O)CC(NC(=O)C(CO)NC(=O)C(NC(=O)C1C(Cl)C(Cl)CN12)CC)c3ccccc3,active
+O=C1N(CCC1)C,active
+C(C(COCCl)OCCl)OCCl,active
+CC1CO1,active
+C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl,active
+ClC1(=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N).[H]Cl.[H]Cl,active
+Brc1c(c(Br)c(Br)c(Br)c1Br)c2c(Br)cc(Br)c(Br)c2Br,active
+C1CO1,active
+OCC(CO)(CBr)CBr,active
+OCCBr,active
+CC(C)N(C(=O)SCC(\Cl)=C\Cl)C(C)C,active
+O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O,active
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,active
+CCNN.[H]Cl,active
+CC(C)CC(=O)O[C@H]1C[C@]2(COC(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O[C@@H]2/C=C1/C)[C@]34CO3,active
+C12C3=C(C=CC=C3)NC1=CC=CC=2,active
+C1(N=C(SC=1)NN)C2=CC=C(C=C2)N,active
+[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[Se+4],active
+ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2,active
+C1=C2C=CC3=CC=CC=C3C2=CC4=CC=C5C(=C14)C=CC=C5,active
+C1=COC=C1,active
+CC(C=O)Cl,active
+S(CC)(=O)(=O)C1C2=C(C(=CC=1)S(N)(=O)=O)C=CC=C2,active
+C1=COC2=C1C=CC=C2,active
+[N+].C1(N(N=O)[O-])=CC=CC=C1,active
+C12(C(=CC(=C(C=1/N=N/C3=C(C=C(C=C3)C)C)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+],active
+NN(CCCC)CCCC,active
+O=C(N(C)C)Cl,active
+OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,active
+CC(C/C=N/N(C=O)C)C,active
+NC(CCSCC)C(=O)O,active
+CC(=C)CCl,active
+CC(=C)CCl,active
+CC(=C)C=C,active
+C=CCNN.HCl,active
+C1=C2C(=CC=C1)C=CC=C2,active
+Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,active
+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,active
+CC1=NC=CN1,active
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,active
+CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C,active
+C1CN1,active
+C1=C(C=CC=C1N)C.[H]Cl,active
+CC(C)(C)O,active
+Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,active
+C1(=CC=CC=C1)CNN.[H]Cl.[H]Cl,active
+ClC1=CC(C2=CC(Cl)=C(N)C=C2)=CC=C1N.Cl.Cl,active
+O=NN1CCCC1,active
+C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,active
+O=P(OCCCl)(OCCCl)OCCCl,active
+C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5,active
+O=C(C1=CC=CN=C1)NN,active
+NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,active
+C1C(C2=CC=CC=C2)O1,active
+O=P(OCC(CCCC)CC)(OCC(CCCC)CC)OCC(CCCC)CC,active
+[O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,active
+C1(=CC=C(NN)C=C1)C(O)=O.[H]Cl,active
+OCC1CO1,active
+OC(=O)C(Cl)Cl,active
+OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-],active
+ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,active
+OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(O)=O)c(c1)c2ccccc2,active
+CCBr,active
+C1=CC(=CC=C1COCCl)COCCl,active
+ClCC(Cl)CCl,active
+ClC(CCl)Cl,active
+C1=CC=CC=C1,active
+C1([C@H](CNC)O)(=CC(=CC=C1)O).[H]Cl,inactive
+O=C(C1=CC(=CC=C1O)/N=N/C2=CC=C(C=C2)C(=O)O)O,inactive
+O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-],inactive
+O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-],inactive
+O=C(C1=CC=CC=C1)CCl,inactive
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],inactive
+OCCOCCOC1=CC=C(CCCCCCCCC)C=C1,inactive
+CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)COC(=O)C)S[Au]=P(CC)(CC)CC)OC(=O)C,inactive
+S(=O)(=O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,inactive
+P(=O)(OC)(OC)N1CCOCC1,inactive
+S=C(NCC)NCC,inactive
+S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC,inactive
+O=S(=O)([O-])[O-].O.O.O.O.O.O.[Ni+2],inactive
+O=S(=O)(C1=CC=C(C=C1)/C(=C2\C=C/C(=[N+](/CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)C=C2)C4=CC=C(C=C4)N(CC5=CC(=CC=C5)S(=O)(=O)[O-])CC)[O-].[Na+].[Na+],inactive
+O=NN(C1=CC=CC=C1)C2=CC=CC=C2,inactive
+O=NN(C)C2=NC1=CC=C(Cl)C=C1C(C3=CC=CC=C3)=[N+]([O-])C2,inactive
+O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC,inactive
+O=S(=O)(C1=CC(=C(C=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl,inactive
+O=C(C1=C(C=CC=C1)C(=O)OCC=C)OCC=C,inactive
+C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,inactive
+O=C(C1=CC(=C(C(=C1)O)O)O)OCCC,inactive
+NNC1=CC=CC=C1,inactive
+S=P(SCC(=O)NC)(OC)OC,inactive
+SC1=NC2=C(C=CC=C2)S1,inactive
+O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2,inactive
+C1(=C(/C=C/C2=C(S(=O)(=O)[O-])C=C(C=C2)N)C=CC(=C1)N)S(=O)(=O)[O-].[Na+].[Na+],inactive
+Se(=O)=O,inactive
+O=C(CC(/C=C/C2=CC=C(O)C(OC)=C2)=O)/C=C/C1=CC=C(O)C(OC)=C1,inactive
+OCC1=CC=CC=C1,inactive
+OCC1=C(C(=C(C(=C1)/N=N/C2=C3C=CC=CC3=C(C=C2)S(=O)(=O)[O-])O)/N=N/C4=C5C=CC=CC5=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],inactive
+CC(=O)[C@]2(CC[C@H]3[C@@H]4/C=C(/Cl)\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C)OC(C)=O,inactive
+O=C(C1=CC=CC=C1)OOC(=O)C2=CC=CC=C2,inactive
+CCC1CO1,inactive
+O=C(C1=CC=C(C=C1)C(=O)OC)OC,inactive
+O=NN(/C(=N\C#N)NCCSCC1=C(N=CN1)C)C,inactive
+S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC,inactive
+O=C(C3)C(C(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)=C2)=C2O[C@@H]3[C@@]1=CC(OC)=C(OC)C=C1,inactive
+OCCN.O=C(C1=C(C=CC(=C1)Cl)O)NC2=CC=C(C=C2Cl)[N+](=O)[O-],inactive
+O=[N+](C1=C2C(=CC=C1)C=CC=C2)[O-],inactive
+[Na+].[F-],inactive
+O=N[O-].[Na+],inactive
+OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)/C=C\[C@]1(C)[C@H]4C(=O)C[C@@]23C,inactive
+OC1=CC=C(C=C1)C2=CC=CC=C2,inactive
+S=C(N(C)C)SSC(=S)N(C)C,inactive
+S=C(N(CC)CC)SSC(=S)N(CC)CC,inactive
+S=C=NC1=CC=CC=C1,inactive
+OC(=O)CC1=C2C(=CC=C1)C=CC=C2,inactive
+S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC,inactive
+S=C(N(C)C)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C,inactive
+O=P(OC(=C(C(=O)N(CC)CC)Cl)C)(OC)OC,inactive
+BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,inactive
+S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC,inactive
+C(CCCCCCCC)CCCNC(N)=N.CC(=O)O,inactive
+O=C(OCC)C4=C(C=CC=C4)C(C(C=C(C)C(NCC)=C3)=C3O1)=C(C=C2C)C1=C/C2=N/CC.Cl,inactive
+O=S([N-]C1=O)(OC(C)=C1)=O.[K+],inactive
+O=[N+](C1=CC(=C(C=C1)N)O)[O-],inactive
+O=[Nb](=O)[O-].[Na+],inactive
+C[C@H](C\C=C\C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C,inactive
+O=[N+](C1=CN=C(S1)N)[O-],inactive
+S=C(S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC)N(CC)CC,inactive
+O=C([C@H](CO)[C@]2=CC=CC=C2)O[C@@H]1C[C@H](N4C)[C@@H](O3)[C@@H]3[C@@H]4C1.Br.O.O.O,inactive
+C1(=CC(=CC=C1[O-])[N+](=O)[O-])[N+](=O)[O-].[Na+],inactive
+C12(C(=C(/N=N/C3=C(C4=C(C(=C3)S(=O)(=O)[O-])C=CC=C4)O)C=CC=1S(=O)(=O)[O-])C=CC=C2).[Na+].[Na+],inactive
+N1C=NN(C=1)CC(CN2N=CN=C2)(C3=C(C=C(C=C3)F)F)O,inactive
+CCCOC(=O)[CH]1[CH](C)CC2=C(C=C3OCOC3=C2)[CH]1C(=O)OCCC,inactive
+O=P(OC2=CC=C(C)C=C2)(OC3=CC=C(C)C=C3)OC1=CC=C(C)C=C1,inactive
+O=S(=O)([O-])[O-].[Na+].[Na+],inactive
+O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC,inactive
+O=S(=O)(C1=C(C=CC=C1)/C(=C2\C=C/C(=[N+](/CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)C=C2)C4=CC=C(C=C4)N(CC5=CC(=CC=C5)S(=O)(=O)[O-])CC)[O-].[Na+].[Na+],inactive
+O=[N+](C1=CC(=C(C=C1)N)N)[O-],inactive
+O=C(C(CCC([O-])=O)N)O.[Na+],inactive
+O=S(O)(O)=O.O[C@@H]([C@H](C)NC)[C@@]1=CC=CC=C1.O[C@@H]([C@H](C)NC)[C@@]2=CC=CC=C2,inactive
+C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl,inactive
+O=S(=O)([O-])[O-].O.[Mn+2],inactive
+S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Cu+2],inactive
+S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2],inactive
+NC(=O)C1=CC=CN=C1,inactive
+O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C,inactive
+S=C([S-])NCCNC([S-])=S.[Zn+2],inactive
+S=C([S-])NCCNC([S-])=S.[Zn+2],inactive
+O(CC1(C)C)C1=O,inactive
+ClC1=CC=CC=C1C=C(C#N)C#N,inactive
+O=[N+](C1=CC(=C(C=C1)O)N)[O-],inactive
+ClC1=C(C=CC=C1)Cl,inactive
+O=C(C(C1=CC=CC=C1)(C2=CC=CC=C2)CC(N(C)C)C)CC.[H]Cl,inactive
+O=S(=O)([O-])[O-].[Cd+2],inactive
+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,inactive
+O=C(C(=NOC(=O)NC)SC)N(C)C,inactive
+O=P(H)(OC)OC,inactive
+O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N,inactive
+O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC,inactive
+O=C1C2=C(C=CC=C2)C(=O)O1,inactive
+O=C(C1=CC=C(C=C1)N)NC2=CC=C(C=C2)N,inactive
+O=C1C(C(=O)OC(=C1)C)C(=O)C,inactive
+OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO,inactive
+O1C2=C(C=CC=C2)OC3=CC=CC=C13,inactive
+O=C(N(CCCC)CC)SCCC,inactive
+OC1(=C(O)C(=O)O[C@H]1[C@@H](C[O-])O).[Na+],inactive
+OC[P+](CO)(CO)CO.[O-]S([O-])(=O)=O.OC[P+](CO)(CO)CO,inactive
+S=C([S-])N(CC)CC.[S-]C(N(CC)CC)=S.[Zn+2],inactive
+OC(COC1=CC=CC2=C1C=CC=C2)CNC(C)C.[H]Cl,inactive
+O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,inactive
+O=C1N(C2=CC=C(C=C2C(=NC1)C3=CC=CC=C3)Cl)CC4CC4,inactive
+OC(=O)[C@@H]3[C@]51C[C@@](O)(CC[C@H]1[C@@]24\C=C/[C@H](O)[C@@](C)(C(=O)O2)[C@@H]34)C(=C)C5,inactive
+OC(OC(O)CC)CC,inactive
+[Se],inactive
+CC(=C)C#N,inactive
+OC1=C(C=C(C=C1)CC=C)OC,inactive
+O=C/C=C/C1=CC=CC=C1,inactive
+S=C(N1CCCCC1)SSSSSSC(=S)N1CCCCC1,inactive
+O=C2[C@@H](O)[C@]1(CO)[C@]([C@@H]4O)(C)[C@]3(OC3)[C@]([C@@H]4O)([H])O[C@@]([H])1C=C2C,inactive
+O=C(OCC)CBr,inactive
+O=C1OC(=O)CC1,inactive
+NC2=CC=C(C(OC)=C2)\N=N/C1=CC=CC=C1,inactive
+O=S1OCCO1,inactive
+O=C1[N-]S(=O)(=O)C2=CC=CC=C12.[Na+],inactive
+C1(=C(C=C(N)C=C1)[N+](=O)[O-])NCCO,inactive
+CN(CCO)C,inactive
+OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl,inactive
+OC(=O)C1=CC=CN=C1,inactive
+OC(=O)C1=CC=NC=C1,inactive
+OC(=O)CCl,inactive
+O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC,inactive
+IC(I)I,inactive
+OC(C)CCl,inactive
+OC(=O)CCCCCCCCCCN,inactive
+O=C1CCCO1,inactive
+Cl.CC(C)(C)NCC(O)CO/C1=C/N(C)C(=O)c2ccccc12,inactive
+OC(=O)CC[N+](=O)[O-],inactive
+O=C1CCCCC1,inactive
+CC(=O)O[C@H]\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@](CC[C@@H]23)(C#C)OC(C)=O,inactive
+O=C1CCCCCN1,inactive
+N#[N+][O-],inactive
+Cl.CC(=O)O[C@@H](CC)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2,inactive
+OC(CC(C1)C)C(C1)C(C)C,inactive
+C1(CCCCC1[N+]).O=S(=O)([O-])O,inactive
+OC(CNC(C)C)C1=CC=C(NS(=O)(C)=O)C=C1.[H]Cl,inactive
+O=C1C=CC(=O)NN1,inactive
+OC(CN(C1=CC=C(N=N1)NN)C)C.Cl.Cl,inactive
+O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N,inactive
+O=C1C2=C(C=CC=C2)C(=O)C(=C1Cl)Cl,inactive
+O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3,inactive
+OC(=O)C1=CC=C(C=C1)[N+](=O)[O-],inactive
+O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl,inactive
+OC(=O)C=CC=CC,inactive
+OC(=O)C1=C(C=CC=C1)OC(=O)C,inactive
+OB(O)O,inactive
+C1(C(OCC(C)C)=O)=CC=C(O)C=C1,inactive
+OC1=CC(O)=C(C[C@H]([C@@H]([C@]3=CC(O)=C(O)C(O)=C3)O2)OC(C4=CC(O)=C(O)C(O)=C4)=O)C2=C1,inactive
+O=S(C1=C3C(C=CC=C3)=C(O)C(/N=N/C2=CC(S(=O)([O-])=O)=C(C)C=C2C)=C1)([O-])=O.[Na+].[Na+],inactive
+O[As](=O)(C1=CC(=C(C=C1)O)[N+](=O)[O-])O,inactive
+C1COS(O1)(=O)=O,inactive
+O=CC(\Cl)=C(\Cl)C(O)=O,inactive
+O=C3[C@@]2(C)CC[C@]1([H])[C@](CC[C@H](OS(=O)(O)=O)C4)(C)C4=CC[C@]([H])1[C@@]([H])2CC3,inactive
+COC2=CC=C(C=C2)CN(CCN(C)C)C1=NC=CC=C1.OC(\C=C/C(O)=O)=O,inactive
+OC1=C(C=CC=C1)C2=CC=CC=C2,inactive
+O=C(O[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)C2=O)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@H](C)[C@H]([C@@](O)(C)C[C@H]2C)O[C@H]1[C@H](O)[C@@H]([N@H+](C)C)C[C@@H](C)O1.[O-]C(CCCCCCCCCCCCCCCCC)=O,inactive
+C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)O,inactive
+O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C,inactive
+O=C(N1)N(C2OCCC2)C=C(F)C1=O,inactive
+Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3,inactive
+O=C(CN1C(=O)CCC1)NC2=C(C=CC=C2C)C,inactive
+O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC,inactive
+O=C(COC1=C(Cl)C=C(Cl)C=C1)OCC(CC)CCCC,inactive
+OC2=C1[C@@](C=C(C)CC3)([H])[C@]3([H])C(C)(C)OC1=CC(CCCCC)=C2,inactive
+O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2,inactive
+Oc1ccc(C[C@](C)(N)C(O)=O)cc1O.OC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1.O.O.O,inactive
+O=CCBr,inactive
+O=C(N(C)C)NC1=CC=C(C=C1)Cl,inactive
+Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C,inactive
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
+[Cd+2].[O-]C(C)=O.[O-]C(C)=O,inactive
+OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2,inactive
+O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N,inactive
+[Ca+2].[N-2]C#N,inactive
+ClC(C(C1=CC=C(C=C1)CC)C2=CC=C(C=C2)CC)Cl,inactive
+ClC6C4(Cl)C3C1C5C(C3C2OC12)C4(Cl)C(Cl)(Cl)C56Cl,inactive
+OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl,inactive
+O=C(O[C@H](CC)C(/C=C(C)/C=C/C4=O)CO[C@H](O[C@H](C)[C@H]2O)[C@H](OC)[C@@H]2OC)C[C@@H](O)[C@H](C)[C@H]([C@@H](CC=O)C[C@H]4C)O[C@H]1[C@H](O)[C@@H](N(C)C)[C@H](O[C@H](O[C@@H](C)[C@@H]3O)C[C@@]3(C)O)[C@@H](C)O1.OC(C)C(O)=O,inactive
+O=C(OC)C1=C(C)NC(C)=C(C(OCCC3=CC=C(N4CCN(C(C6=CC=CC=C6)C5=CC=CC=C5)CC4)C=C3)=O)C1C2=CC([N+]([O-])=O)=CC=C2.Cl.Cl,inactive
+O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,inactive
+OC1=C(C=C(C=C1)N)[N+](=O)[O-],inactive
+O=C2C=1/N=C\NC=1N(C)C(=O)N2C,inactive
+ClCl,inactive
+OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-],inactive
+O=C(OC1=CC=CC=C1)OC2=CC=CC=C2,inactive
+CC#N,inactive
+O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C,inactive
+O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,inactive
+O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2,inactive
+NC1=CC=CC=C1[H]Cl,inactive
+O=C(NC1=CC=CC(=C1)Cl)OC(C)C,inactive
+O=C(NC1=CC=CC=C1)OC(C)C,inactive
+NC1=C(C=CC=C1)C(=O)O,inactive
+O=C(O)CC[C@@H](C)[C@]3([H])[C@](CC2)(C)[C@](CC3)([H])[C@@](CC4)([H])[C@@]2([H])[C@]1(C)[C@@]4([H])C[C@H](O)CC1,inactive
+O=C(O[C@@H]1[C@@](O[C@@H](O[C@H](COC(C)=O)[C@H]2OC(C(C)C)=O)[C@H](OC(C(C)C)=O)[C@H]2OC(C(C)C)=O)(COC(C)=O)O[C@H](COC(C(C)C)=O)[C@H]1OC(C(C)C)=O)C(C)C,inactive
+O=C(C(O)(C2=CC=CC=C2)C1CCCCC1)OC(C)(C)C#CCN(CC)CC.O.Cl,inactive
+NC(=O)NCCCC,inactive
+OC1=CC(=CC=C1)O,inactive
+OC1=C(C=CC(=C1)O)CCCCCC,inactive
+O=C(O)COC1=C(C)C=C(Cl)C=C1,inactive
+C1=CC=C(C(C(=O)OC)C2N(N=O)CCCC2)C=C1,inactive
+[Hg+2].[Cl-].[Cl-],inactive
+OC(CNC(C)C)COC1=CC=CC=C1OCC=C.Cl,inactive
+C12=C(C=CC(=C1)C(CNC(C)C)O)C=CC=C2.[H]Cl,inactive
+C1=CC=C(NC(=O)C(/N=N/C2=C(Cl)C=C(C3=CC(Cl)=C(/N=N/C(C(=O)NC4=CC=CC=C4)C(=O)C)C=C3)C=C2)C(=O)C)C=C1,inactive
+C1=CC=C(C(OC)C(=O)O)C=C1,inactive
+NC(=S)NN,inactive
+C1=C(C(=C(C=C1O)C)N(C)C)C,inactive
+C1=C2C(=CC=C1NC3=CC=C(C=C3)NC4=CC=C5C(=C4)C=CC=C5)C=CC=C2,inactive
+CC(=O)[O-].[O-]C(=O)C.[Ba+2],inactive
+CC3=CC=C(C=C3)\C(C2=CC=CC=N2)=C/CN1CCCC1.O.Cl,inactive
+C12=C(C(=O)NS1(=O)=O)C=CC=C2,inactive
+O=S(C1=CC=C2C(C=CC(O)=C2\N=N/C3=CC=C(S(=O)([O-])=O)C=C3)=C1)([O-])=O.[Na+].[Na+],inactive
+C1C(CC(CC1(OOC(C)(C)C)OOC(C)(C)C)(C)C)C,inactive
+C12C(=CC=CC=1NCCN)C=CC=C2.[H]Cl.[H]Cl,inactive
+C12C(=C(C=CC=1NC(C)=O)S(=O)(=O)[O-])C=C(C(=C2O)/N=N/C3=C4C(=C(C=C3)/N=N\C5=CC=C(C=C5)S(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],inactive
+S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC,inactive
+C1=CC=C2C(=C1)C=C(C=C2)C(CNC(C)C)O,inactive
+C12(=C(C=C(C=C1C=CC(=C2/N=N/C3=CC=CC=C3)O)S(=O)(=O)[O-])S(=O)(=O)[O-]).[Na+].[Na+],inactive
+CS(=O)(=O)OCCCNCCCOS(C)(=O)=O.[H]Cl,inactive
+[Cl-].[Cd+2].[Cl-],inactive
+O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+],inactive
+C1(=CC=CC=C1)C(=O)[O-].[Na+],inactive
+C1(=CC(=CC=C1N)N).[H]Cl.[H]Cl,inactive
+C1(CCNC(NC(N)=N)=N)=CC=CC=C1.[H]Cl,inactive
+C1(C(=CC=C(C=1)NC(C(C)=C)=O)Cl)Cl,inactive
+OC1=CC=CC2=CC=CN=C12,inactive
+O=C([O-])C(NN1C2=CC=C(S(=O)([O-])=O)C=C2)=C(/N=N/C3=CC=C(S(=O)([O-])=O)C=C3)C1=O.[Na+].[Na+].[Na+],inactive
+C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl,inactive
+S=C(N(CCCC)CCCC)S[Ni]SC(=S)N(CCCC)CCCC,inactive
+C1(=CC=C(N)C=C1)OC.[H]Cl,inactive
+C1(=CC(=CC=C1N)OC)OC.[H]Cl,inactive
+O=C1N(C2=CC=CC=C2)N(C(=C1N(C)C)C)C,inactive
+C1(C=CC=CN=1)CCl.Cl,inactive
+C(S)(=S)N(C)C.N(C)C,inactive
+CC(C)C=O,inactive
+C1(CSCCNC(NC)=NC#N)=C(C)NC=N1,inactive
+C1(C[C@H]([C@@H]([C@H]1CCCCCCC(=O)OC)/C=C/CC(O)(CCCC)C)O)=O,inactive
+C1(C(COCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCO)OC(OCCO)CC1OCCO,inactive
+[N+].[O-],inactive
+C1(C2=CC=C(C(=C2)Cl)N=NC(C(C)=O)C(=O)NC3=C(C=C(C(=C3)OC)Cl)OC)=CC(=C(C=C1)N=NC(C(C)=O)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl,inactive
+CC(C)NCC(O)COc1ccc(cc1)NC(C)=O,inactive
+CC(OC1=CC=C(C=C1)NC2=CC=CC=C2)C,inactive
+CC(Cl)Cl,inactive
+CC(C=NOC(=O)NC)(SC)C,inactive
+ClC1=C(OC(C)C(O)=O)C=CC(Cl)=C1,inactive
+CC=CC1=CC=C(C=C1)OC,inactive
+CC=C,inactive
+CC(C)\C1=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)C[C@@H]1O,inactive
+N1C2=C(C=CC=C2)SC3=CC=CC=C13,inactive
+CC(Cl)(Cl)Cl,inactive
+CC1=C(C(=CC(=C1)OC(=O)NC)C)N(C)C,inactive
+CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C,inactive
+CC1=C2C(=CC=C1)C=CC=C2,inactive
+CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C)C,inactive
+O=C1C2=C(N=CN2C)N(C(=O)N1C)C,inactive
+CC1=CC=CC(C=C)=C1,inactive
+CC1=CC=CC(C)=C1,inactive
+CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CC(=O)O)C)C)C,inactive
+CC(CC1=CC=CC=C1)NN.[H]Cl,inactive
+CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC,inactive
+CC1=C(C=C(C=C1)C)OCCCC(C(=O)O)(C)C,inactive
+CC1(CC(=CC(=O)C1)C)C,inactive
+FCC(F)(F)F,inactive
+CBr,inactive
+C([O-])(C)=O.[Pb+2].[O-]C(C)=O,inactive
+N1=C(SNC2CCCCC2)SC3=C1C=CC=C3,inactive
+CC(=O)[C@]2(CC[C@H]3[C@@H]4/C=C(/Cl)\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C)OC(C)=O,inactive
+O=C2C1=C(CCC2)C(OC[C@@H](O)CNC(C)(C)C)=CC=C1.Cl,inactive
+c1cccc2N\C=C/c12,inactive
+[Na+].[O-]Cl=O,inactive
+C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2,inactive
+C1N2CN3CN(C2)CN1C3,inactive
+O=C(O)Cc1ccc(cc1)NC(C)=O,inactive
+CC(=O)O[Sn](OC(=O)C)(CCCC)CCCC,inactive
+CNC1=NC=NC2=C1N=CN2,inactive
+CC(C)(C)c1cc(O)ccc1O,inactive
+CN(C1=CC=CC=C1)C,inactive
+S=C(N(C)C)NC,inactive
+O[C@H]1[C@H](OC[C@H]2O[C@@H](OC(/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)=O)=O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,inactive
+CC(=O)[O-].[O-]C(=O)C.[O-]C(=O)C.[Cr+3],inactive
+CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,inactive
+CC(=O)O[Hg]C1=CC=CC=C1,inactive
+CC(=O)NNC(=O)C,inactive
+[O-][N+](=O)C1=CC=CC(=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)/N=N/C4=CC(=CC=C4OC)[N+]([O-])=O,inactive
+[O-]C1=C(I)C=C(C(C2=C(C([O-])=O)C=CC=C2)=C3C=C(C(C(I)=C3O4)=O)I)C4=C1I.[Na+].[Na+],inactive
+ClCC(=O)C1=CC=C(NC(=O)C)C=C1,inactive
+BrC(Br)Br,inactive
+[O-][N+](C1=CC=CC(C2C(C(OC3CN(C(C5=CC=CC=C5)C4=CC=CC=C4)C3)=O)=C(NC(C)=C2C(OC(C)C)=O)N)=C1)=O,inactive
+O=CCCCC=O,inactive
+[Na+].C1(=C(C=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-])NC3=CC=CC=C3,inactive
+[Na+].[O-]C1=C(C=CC=C1)C2=CC=CC=C2,inactive
+[O-][N+](=O)C1=C(Cl)C(=C(Cl)C(=C1)[N+]([O-])=O)Cl,inactive
+[O-][N+](/C=C/C1=CC=CC=C1)=O,inactive
+ClC1=C(C=CC(=C1)Cl)O,inactive
+[Sn+2].[Cl-].[Cl-],inactive
+[O-]S(S(=O)[O-])(=O)=O.[K+].[K+],inactive
+O=[C@@]([C@@H]1C=C([C@]4([H])N(C)C1)C3=C2C(C4)=C(NC2=CC=C3)Br)N[C@@]5([C@H](C)C)C(N([C@@H](CC(C)C)C(N7CCC[C@@]67[H])=O)[C@@]6(O)O5)=O.O=S(O)(C)=O,inactive
+S=C(N(C)C)SC(=S)N(C)C,inactive
+BrC(C(=O)NC(=O)N)(CC)CC,inactive
+CCN(CC)C(=O)C1=CC=CC(C)=C1,inactive
+[O-][N+]1=CC=CC=C1C=C,inactive
+O=S1(=O)CC=CC1,inactive
+[S-]C1=NC(C=CC=C2)=C2S1.[S-]C3=NC(C=CC=C4)=C4S3.[Zn+2],inactive
+CC(C)=C,inactive
+[Cl-].OC[P+](CO)(CO)CO,inactive
+[Cl-].[Ba+2].[Cl-].O.O,inactive
+[Be+2].O=S(=O)([O-])[O-],inactive
+[Na+].[As](=O)[O-],inactive
+C1(=CC=C2C(=C1)N(C(\N=C/2C3=CC=CC=C3)=O)C(C)C)C,inactive
+[Fe+3].O=C([O-])CC(O)(CC(=O)[O-])C([O-])=O.O.O.O.O,inactive
+[As]21O[As]3O[As](O1)O[As](O2)O3,inactive
+O[C@@H]2C/C(C(CC2)=C)=C/C=C3/[C@@]1([H])[C@@](CCC3)(C)[C@]([C@H](C)/C=C/[C@H](C)C(C)C)([H])CC1,inactive
+O=S(=O)(C1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl,inactive
+[Cd+2].[Cd+2].[Cd+2].[O-]S(=O)(=O)[O-].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.O.O.O.O.O.O.O.O,inactive
+CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C,inactive
+CN(C)C(C)=O,inactive
+[Hg+].[Cl-],inactive
+[Na+].[Na+].S=C(NCCNC(=S)[S-])[S-],inactive
+[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,inactive
+N(C)(C)C([S-])=S.[Fe+3].[S-]C(=S)N(C)C.[S-]C(=S)N(C)C,inactive
+[H][N+]([H])([H])[H].[Cl-],inactive
+C=CC1=CC=C(C=C1)C,inactive
+[Mn+2].[S-]C(=S)NCCNC(=S)[S-],inactive
+[K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O,inactive
+C1=CC(=CC=C1NNC(CC[C@@H](C(O)=O)N)=O)CO,inactive
+C=CCCl,inactive
+C1(=C(C=CC=C1)C(OCCCC)=O)C(OCC2=CC=CC=C2)=O,inactive
+O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C,inactive
+C1(=C(C=CC(=C1)N(CCO)CCO)NCCO)[N+]([O-])=O,inactive
+NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl,inactive
+C=CCN=C=S,inactive
+C/C=C/C1=CC2=C(C=C1)OCO2,inactive
+C[N+](CCC(C1=CC=C(C=C1)Cl)C2=NC=CC=C2)C.C(\C(=C(/C(=O)[O-])[H])[H])(=O)O,inactive
+[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
+C=CC=O,inactive
+O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,inactive
+N1=CC=CC2=CC=CC(=C12)O[Cu]OC3=CC=CC4=CC=CN=C34,inactive
+ON=C1C=CC(=NO)C=C1,inactive
+C1(=C2C(=CC=C1N)C=CC=C2)S(=O)(O)=O,inactive
+C1(=C(C=CC=C1N)N).[H]Cl.[H]Cl,inactive
+C1(=C(C=CC(=C1)NC(N(CC)CC)=O)OCC(CNC(C)(C)C)O)C(C)=O,inactive
+OCCNC1=C(OCCO)C=C([N+]([O-])=O)C=C1,inactive
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl,inactive
+C1(SC2=C(C(=CC(=C2)Cl)Cl)[O-])(=C(C(=CC(=C1)Cl)Cl)[O-]).[Na+].[Na+],inactive
+O=[N],inactive
+C1(/N=N/C2=CC=CC=C2)=CC=CC=C1,inactive
+C(=O)(/C=C/C)OC1=C(C(CCCCCC)C)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O,inactive
+O=C1NCCN1,inactive
+C([O-])(C)=O.[O-]C(C)=O.[Ni+2],inactive
+C(N)(N)=O,inactive
+C(C1=CC=C(C=C1)O)(=O)OCCCC,inactive
+C(C(=O)[O-])(O[Ti](OC(C(=O)[O-])=O)=O)=O.[K+].[K+],inactive
+C([O-])(=O)CN(CC(=O)O)CCN(CC([O-])=O)CC([O-])=O.[Na+].[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H],inactive
+C([N+](C)(C)C)CO.[Cl-],inactive
+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+],inactive
+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=C(C=C5)N(C)C.[Na+],inactive
+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+],inactive
+C(CCOCCl)COCCl,inactive
+C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C,inactive
+S=C(NC1CCCCC1)NC1CCCCC1,inactive
+C[As](=O)(C)O,inactive
+C(NC)CC(OC1=CC=C(C=C1)C(F)(F)F)C2=CC=CC=C2.[H]Cl,inactive
+ClC1=NC(=NC(=N1)NC(C)C)NC(C)C,inactive
+O=C(C)OC/C=C(C)/CC/C=C(C)/C,inactive
+C(CCCCCOCCl)OCCl,inactive
+O=C(/C=C/C6=CC=C(O)C(OC)=C6)O[C@@H]4C(C)(C)[C@@]5([H])[C@]1(CC4)[C@]3([C@](CC5)([H])[C@]2(C)CC[C@@]([C@H](C)CC/C=C(C)\C)([H])[C@](C)2CC3)C1,inactive
+C(CC(=O)O)(CC(=O)O)(C(=O)O)O.C(=C(/Cl)C1=CC=CC=C1)(/C2=CC=C(C=C2)OCCN(CC)CC)C3=CC=CC=C3,inactive
+N1C(=NC2=C1C=CC=C2)C3=CSC=N3,inactive
+N1(C2C(SC3=C1C=CC=C3)=CC=CC=2)CC(N(C)C)C.[H]Cl,inactive
+NC(=S)NC1=C2C(=CC=C1)C=CC=C2,inactive
+O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O,inactive
+NC(=O)C1=C(C=CC=C1)C(=O)N,inactive
+N#CC(C1=CC=CC=C1)C2=CC=CC=C2,inactive
+C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4,inactive
+NC1=NC(=NC(=N1)N)C2=CC=CC=C2,inactive
+N1=C(SSC2=NC3=C(C=CC=C3)S2)SC4=C1C=CC=C4,inactive
+N1=C(SC2=C1C=CC=C2)SN3CCOCC3,inactive
+NC(=S)N,inactive
+NC(=O)CCCCC(=O)N,inactive
+NC(=S)NNC(=S)N,inactive
+C1=C(C=CC=C1)C2=CC=CC=C2,inactive
+NC(=S)NC1=CC=CC=C1,inactive
+NC(=O)CC1=C2C(=CC=C1)C=CC=C2,inactive
+NC(=O)C1=NC=CN=C1,inactive
+NC(=O)OC,inactive
+CC2=CC1=CC=CC=C1C=C2,inactive
+NC(=O)C1=CC=NC=C1,inactive
+OC(=O)C1=CC=C(C=C1)NN,inactive
+CP(=O)(OC)OC,inactive
+COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,inactive
+N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3,inactive
+FC(C(OC(F)F)Cl)(F)F,inactive
+FC(C(F)Cl)(OC(F)F)F,inactive
+OC(C)C,inactive
+COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,inactive
+COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3,inactive
+O.[Na+].O.O.CCN(CC)C([S-])=S,inactive
+COC1=CC(=C(C=C1)N)C,inactive
+O=C1C2=CC3=C(C=C2N(C=C1C(=O)O)CC)OCO3,inactive
+CC(=C)[C@@H]1CCC(=CC1)C,inactive
+S=C(N(C)C)SSC(=S)N(C)C,inactive
+N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O,inactive
+O=S(=O)([O-])[O-].[V+2]=O,inactive
+FC(F)Cl,inactive
+FC(F)(Cl)Cl,inactive
+N(C([S-])=S)(CC)CC.[S-]C(N(CC)CC)=S.[Cd+2],inactive
+N(=C(C=1)C)N(C(C)C)C=1OC(=O)N(C)C,inactive
+CC1=CC=CC=C1,inactive
+S=C([S-])N(CCCC)CCCC.[S-]C(N(CCCC)CCCC)=S.[Zn+2],inactive
+O.O.O.O.NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C(=O)N1)C\C2=C\N=C/N2,inactive
+O=C(/C=C(C(C1=CC=C(C=C1)OC)=O)/Br)[O-].[Na+],inactive
+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
+O[As](O)(C)=O,inactive
+OC1=CC=C(C=C1)OCC2=CC=CC=C2,inactive
+C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC,inactive
+O=C1c2c(O)cc(C)cc2C(=O)c3cc(O)cc(O)c13,inactive
+C12C(C3C(CC1C3)NC(N(C)C)=O)CCC2,inactive
+CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,inactive
+FC(Cl)(Cl)Cl,inactive
+O[C@H]([C@@H]2O)[C@@H](O[C@@H]2CO)N1C(N=CN=C3NC)=C3N=C1,inactive
+O[C@@H]1C(=O)C(\C)=C/[C@H]2O[C@@H]4[C@H](O)C[C@](C)([C@@]12CO)[C@@]34CO3,inactive
+C([N+](C)(C)C)CCl.[Cl-],inactive
+O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O,inactive
+O[C@H]1[C@@H](NC(CO)CO)C[C@](O)(CO)[C@@H](O)[C@@H]1O,inactive
+NC1=CC=C(C=C1)Cl,inactive
+O=C1N(C2=CC=CC=C2)N=C(C1)C,inactive
+O[C@@H]8[C@@H](O)[C@@H]1O[C@H](CO)[C@H]8O[C@H]7O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O1)[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O)[C,inactive
+.[Na+].[Cl-],inactive
+OC(=O)CCCC\C=C(\c1cccnc1)c2ccccc2,inactive
+C1=CC=C5C(=C1)N(CC2=CC=C(F)C=C2)C(NC4CCN(CCC3=CC=C(OC)C=C3)CC4)=N5,inactive
+O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,inactive
+NC1(=CC=C(C=C1)NC2=CC=CC=C2).[H]Cl,inactive
+NC1=NC(=NC(=N1)N)N,inactive
+NC1=CC(=CC=C1)N,inactive
+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,inactive
+S=C(S[Pb]SC(N(C)C)=S)N(C)C,inactive
+NC(C(=O)O)CCSC,inactive
+Cl.CC3CCCC(C)N3CCCC(O)(c1ccccc1)c2ccccn2,inactive
+C1(C(NCC2CCCCN2)=O)=C(C=CC(=C1)OCC(F)(F)F)OCC(F)(F)F.CC(=O)O,inactive
+Cl.O=C(c2cn(C)c1ccccc12)[C@H]3CC=4N\C=N/C=4CC3,inactive
+O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C,inactive
+Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O,inactive
+O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.Cl,inactive
+Nc1cc(Cl)c(N)cc1.OS(O)(=O)=O,inactive
+ClC1=NC(=NC(=N1)NCC)NCC,inactive
+OC(=O)CC[C@@H](C)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]2[C@H]3[C@H](O)C[C@@H]1C[C@H](O)CC[C@@]12C,inactive
+OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],inactive
+O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,inactive
+O[C@@H]1[C@@](O[C@@H](O[C@H](CO)[C@@H]2Cl)[C@H](O)[C@H]2O)(CCl)O[C@H](CCl)[C@H]1O,inactive
+O=C1C[C@H](C\C=C1\C)C(C)=C,inactive
+Cl/C2=C(\Cl)C3(Cl)C1C(Cl)OC(Cl)C1C2(Cl)C3(Cl)Cl,inactive
+Cl[Mg]Cl.O.O.O.O.O.O,inactive
+NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O,inactive
+C13CC(C4C3O4)C2C1C5C(O5)C2,inactive
+Cl\C2=C(/Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl,inactive
+O=[Ti]=O,inactive
+Cl.CN(C)[C@@H]2C(\O)=C(\C(N)=O)C(=O)[C@@]3(O)C(/O)=C4/C(=O)c1c(cccc1O)[C@@](C)(O)[C@H]4C[C@@H]23,inactive
+Cl.Cl.Cl.Cc1ccc(cn1)C\C2=C\N/C(=N\C2=O)NCCSCc3ccc(CN(C)C)o3,inactive
+O=CC=C(CCC=C(C)C)C,inactive
+Cl[C@@H]1[C@H](OCCO1)Cl,inactive
+Cl.O=P1(OCC(C)(C)CO1)C\4=C(/C)NC(/C)=C(/C(=O)OCCN(Cc2ccccc2)c3ccccc3)C/4c5cccc(c5)[N+]([O-])=O.CCO,inactive
+ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl,inactive
+O=C(CCCCCCCC/C=C/C(CCCCCC)=O)OC,inactive
+CC(=O)O[C@H]\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@](CC[C@@H]23)(C#C)OC(C)=O,inactive
+ClC1(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
+C(O)(=O)[O-].[Na+],inactive
+O=C(O)CC[C@H](N)C(O)=O,inactive
+ClC([N+](=O)[O-])(Cl)Cl,inactive
+C1=CC=C(C(O)C)C=C1,inactive
+ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
+ClC(C(C)=C2)=CC(S(=O)([O-])=O)=C2/N=N/C1=C3C(C=CC=C3)=CC=C1O.ClC(C(C)=C5)=CC(S(=O)([O-])=O)=C5/N=N/C4=C6C(C=CC=C6)=CC=C4O.[Ba+2],inactive
+CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)O,inactive
+OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,inactive
+CC1CC(OC(O1)C)OC(=O)C,inactive
+OC(=O)CC1=CNC2=C1C=CC=C2,inactive
+ClC1=C(C=C(C=C1)Cl)OC(C(=O)O)C,inactive
+O=N(=O)c1ccc(C)cc1,inactive
+CC1=CC=CC=C1OCC(O)CNCCN2/C=C(/C)C(=O)NC2=O.[H]Cl,inactive
+N1C2=C(C=CC=C2)N=N1,inactive
+CC2(C)OC1(C)CCC2CC1,inactive
+CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C,inactive
+ClC1=C(C=CC(=C1)Cl)OS(=O)(=O)C2=CC=CC=C2,inactive
+CCOP(=O)(C[CH]1CO1)OCC,inactive
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,inactive
+Cl.Cl.[O-][N+](=O)c1cccc(c1)C/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)OCCN3CCN(CC3)C(c4ccccc4)c5ccccc5,inactive
+NC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)N,inactive
+Cl.CC(C)(C)NCC(O)COc1cccc(C)c1C,inactive
+O=C(OCC2=CC=CC(C3=CC=CC=C3)=C2C)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F,inactive
+CCCCCl,inactive
+CCO,inactive
+[O-]S([O-])(=O)=O.S(=O)(=O)([O-])[O-].[Zr+4],inactive
+S=C(S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C)N(C)C,inactive
+O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1,inactive
+CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C,inactive
+ClC1=CC2=C(C=C1)OC3=C(C=CC(=C3)Cl)O2,inactive
+CN(CCC2)[C@@H]2[C@]1=CN=CC=C1.Cl,inactive
+C1(=C2/C(C3=CC(S(=O)(=O)[O-])=CC=C3N2)=O)/C(C4=CC(S(=O)(=O)[O-])=CC=C4N1)=O.[Na+].[Na+],inactive
+[Na+].CN(C)c1ccc(/N=N/S([O-])(=O)=O)cc1,inactive
+O=[N+](C1=CC=C(C=C1)N)[O-],inactive
+ClC1=CC=CC=C1,inactive
+Clc1c([N+]([O-])=O)c(Cl)c(Cl)c(OC)c1Cl,inactive
+ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl,inactive
+ClC1=NC(=NC(=N1)NC(C)C)NCC,inactive
+CN(C=O)C,inactive
+OC1=CC=CC=C1,inactive
+N12([C@@H]([C@@H](C1=O)NC(COC3=CC=CC=C3)=O)SC([C@@H]2C(=O)[O-])(C)C).[K+],inactive
+CN1C2=CC=C(C=C2C(=NC(C1=O)O)C3=CC=CC=C3)Cl,inactive
+CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3,inactive
+OC1=CC(C2=NC(N(C(C)C)C3=C2C=CC(C)=C3)=O)=CC=C1,inactive
+ClCC1CO1,inactive
+[O-][N+](OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O)=O,inactive
+CN(C)[C@@H]2/C=C\CC[C@@]2(c1ccccc1)C(=O)OCC.OC(=O)\C=C\C(O)=O,inactive
+S(NNC(N)=S)(=O)(=O)C1=CC=CC=C1,inactive
+ClC1=C(C=CC(=C1)Cl)OCC(=O)O,inactive
+C1(CCCCC1)N.[H]Cl,inactive
+ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O,inactive
+ClC1=CC(=CC=C1OCC(=O)OC(C)C)Cl,inactive
+O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].Cl[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],inactive
+ClC1=C(C=CC(=C1)Cl)OCC(=O)OCCCC,inactive
+Cl[O-].[Na+],inactive
+ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N,inactive
+[Na+].O=C([O-])[C@@H](N)CCC(O)=O,inactive
+ClC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],inactive
+ClC1=C(C=C(C(=C1)Cl)Cl)OC(C(=O)O)C,inactive
+ClC1=CC(=C(C=C1C2=C(C=C(C(=C2)Cl)N)Cl)Cl)N,inactive
+O=C(C(=C)C)OC,inactive
+C(CO)O,inactive
+ClC1=CC(Cl)=C(/N=N/C(C(=O)NC2=C(C=C(C3=CC(C)=C(NC(=O)C(/N=N/C4=C(Cl)C=C(Cl)C=C4)C(=O)C)C=C3)C=C2)C)C(=O)C)C=C1,inactive
+O[C@@H]1C2[C@@]34C5=C(C=CC(=C5O2)OC)CC(C3C=C1)N(C)CC4,inactive
+ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl,inactive
+ClC1=C(C=CC(=C1)N)C,inactive
+CC1=CC(=O)NC(=S)N1,inactive
+ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N,inactive
+ClC1=C(Cl)C=CC([C@H]2C3=C(C=CC=C3)[C@@H](NC)CC2)=C1.Cl,inactive
diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv
new file mode 100644
index 0000000..8f8bbf4
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv
@@ -0,0 +1,1120 @@
+STRUCTURE_SMILES,ActivityOutcome_CPDBAS_MultiCellCall
+NN,active
+C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl,active
+O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C,active
+N(NCCCC)CCCC.Cl.Cl,active
+N#[N+]C1=CC=CC=C1.O=S([O-])(O)=O,active
+O=NN(CC=C1)CC1,active
+N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,active
+CC(=C)C=C,active
+NNC1=CC=CC=C1.[H]Cl,active
+N(N)(CCCC)C=O,active
+N(NCC=C)CC=C.[H]Cl.[H]Cl,active
+N(NC)C.[H]Cl.[H]Cl,active
+O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H],active
+N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,active
+N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+],active
+[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,active
+N1=CC=CC=C1,active
+[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,active
+N1=C(N=C(N(CO)CO)N=C1N(CO)CO)N(CO)CO,active
+N=C(N(CC)N=O)N[N+]([O-])=O,active
+O=[N+](C1=CC(=C(C=C1)C)N)[O-],active
+N#CN(CC)N=O,active
+NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,active
+N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1,active
+N=C(N(N=O)C)N[N+](=O)[O-],active
+N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2,active
+N(C1=CC=CC=C1)NC2=CC=CC=C2,active
+N(C(=O)N)(N=O)CC(=O)O,active
+N(CC(C)O)(CC=C)N=O,active
+C(NN)(N)=O.Cl,active
+S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2],active
+NC1=CC=C(C2=CC=C(N)C=C2)C=C1,active
+O=C1N(CCC1)C,active
+F/C(F)=C(\F)F,active
+CCCCOCCO,active
+FCCl,active
+FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1,active
+N(CCN(C)C)(C)N=O,active
+N(CCCCO)(CCCC)N=O,active
+N(CCCCCCCCCCCCCC)(C)N=O,active
+N(N)(CC)C=O,active
+N(N(CCCO)C)=O,active
+C1(=CC=C(Cl)C=C1)N.[H]Cl,active
+N(CC(CO)O)(CC(O)C)N=O,active
+N(CC(CO)O)(CC(C)=O)N=O,active
+N(CC(CO)O)(C)N=O,active
+O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],active
+N(CCCC(F)(F)F)(CCCC(F)(F)F)N=O,active
+N(CC=C)(CCO)N=O,active
+[O-]\[N+](CC)=N/C,active
+NC1=CC=C(C=C1)C2=CC=CC=C2,active
+NC1=CC=C(C=C1)C2=CC=C(C=C2)F,active
+NC1=CC=CC(C)=C1.[H]Cl,active
+NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,active
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl,active
+NC1=CC(S(=O)([O-])=O)=CC2=C1C(O[Cu]OC4=C(C=CC(C5=CC(O[Cu]OC7=C(C(S(=O)([O-])=O)=CC8=C7C(N)=CC(S(=O)([O-])=O)=C8)\N=N6)=C/6C=C5)=C4)\N=N3)=C/3C(S(=O)([O-])=O)=C2.[Na+].[Na+].[Na+].[Na+],active
+NC1=CC(=CC=C1C)Cl,active
+NC1=C5C(C=C(S(=O)([O-])=O)C(/N=N/C6=CC=CC=C6)=C5O)=CC(S(=O)([O-])=O)=C1/N=N/C2=CC=C(C3=CC=C(/N=N/C4=C(N)C=C(N)C=C4)C=C3)C=C2.[Na+].[Na+],active
+BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,active
+NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,active
+NC1=CC=C(/C=C/C2=CC(OC)=CC=C2OC)C=C1,active
+C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl,active
+NC1C=CC2=C(N=1)NC3=CC=CC=C23,active
+NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1,active
+NC3=CC1=C(C=C3)OC2=C1C=CC=C2,active
+NC2=NC(C3=CC=CC=C3)=C(CCOCC)C1=NC=NN12,active
+O=NN(C)CCOS(C1=CC=C(C)C=C1)(=O)=O,active
+[O-][N+](C2=CC=C(O2)C1=CSC(NN(C)C)=N1)=O,active
+NC1=CC2=C(C=CC=C2)C=C1,active
+NC1=CC=CC=C1[H]Cl,active
+O=S(\N=C(NCCSCC2=CC=C(CNC)O2)/NCC(C1=CC=C(O)C=C1)O)(C)=O,active
+NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,active
+NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,active
+NC(=O)NNC1=CC=CC=C1,active
+O=[N+](C1=CC=CC2=CC=CN=C12)[O-],active
+NC(=O)N(CC=C)N=O,active
+NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12,active
+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=C(C=C5)N(C)C.[Na+],active
+NC(=O)OC=C,active
+N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O,active
+N1(C(=CN=C1C)[N+](=O)[O-])CCO,active
+O(C)c1cc(CC=C)ccc1OC,active
+CCBr,active
+NC(=O)C=C,active
+N/1C(N(\C=C\1)C)=S,active
+CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C,active
+NC1=C(C=CC(=C1)N)Cl,active
+NC1=C(C=CC(=C1)N)C,active
+NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,active
+NC1=C2C(=CC=C1)C(=CC=C2)N,active
+NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,active
+NC1=C(C=C(C=C1Cl)Cl)Cl,active
+O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.[Mg+2],active
+NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,active
+NC1=C(C=CC(=C1)Cl)N,active
+Cl\C=C\CCl,active
+NC1=C(C=C(C=C1Cl)N)Cl,active
+ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N,active
+ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N,active
+O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,active
+ClC1=C(C=CC=C1)[N+](=O)[O-],active
+[H][C@]12N(CC=C2COC([C@@](O)(C(O)(C)C)[C@H](C)OC)=O)CC[C@@H]1OC(\C(C)=C/C)=O,active
+ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],active
+ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl,active
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
+ClC#CCl,active
+ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,active
+CCN(CC)N=O,active
+OCC1CO1,active
+ClC1C(C(C(Cl)C(C1Cl)Cl)Cl)Cl,active
+O=C(N(CCCCC)N=O)OCC,active
+ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1,active
+C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
+ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,active
+ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12,active
+ClC1=CC=C(C=C1)Cl,active
+ClC1=C(Cl)C(Cl)=CC2=C1OC3=C(C=C(Cl)C(Cl)=C3Cl)O2,active
+O=NN(CCCCCC1)CCCCCC1,active
+C1(C(=CC=C(C=1)C)C)N.[H]Cl,active
+ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,active
+ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,active
+BrC(Br)Br,active
+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,active
+NC1=C(C=C2C3=C(C=CC=C3)OC2=C1)OC,active
+ClC(C(=O)O)(Cl)Cl,active
+ClC(=CCl)Cl,active
+ClC(=CCl)Cl,active
+C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23,active
+C1CCCO1,active
+O=[N+](C1=CC=C(C=C1)Cl)[O-],active
+Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,active
+Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,active
+Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,active
+ClC(Cl)(Cl)Cl,active
+CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C,active
+ClC(CC(Cl)C(Cl)CCC(Cl)CC)C(Cl)C(Cl)CCl,active
+ClC/C=C/CCl,active
+ClC(Cl)C(F)(F)F,active
+ClC(Cl)Br,active
+ClC(C(Cl)(Cl)Cl)(Cl)Cl,active
+NC(=O)OCC,active
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,active
+CCCC1=CC2=C(C=C1)OCO2,active
+C1=CC=CC=C1,active
+ClC(C(Cl)Cl)(Cl)Cl,active
+O=NN1CCCCCCC1,active
+CN(N=O)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2,active
+CN(N=O)C(=O)NCCC[C@H](N)C(O)=O,active
+C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC,active
+CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,active
+CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O,active
+CN(CCCCCCCCCCC)N=O,active
+CN(CC)N=O,active
+CN(CC(C)=O)N=O,active
+CN(N=O)C,active
+C1N(C(OC1)=O)N=O,active
+CN(CCO)N=O,active
+COC2=CC=C(C=C2)CN(CCN(C)C)C1=NC=CC=C1.OC(\C=C/C(O)=O)=O,active
+COC1C=C(C=CC=1C2NC3=CN=CC=C3N=2)S(C)=O,active
+O=C1NC(=O)NC=C1,active
+C=CC1=CC=CC=C1,active
+CS(=O)(=O)OC,active
+O=C1C(=CNC(=O)N1)F,active
+CNN,active
+CN1N(C2=CC=CC=C2)C(=O)C=C1C,active
+CN1CC[C@H]2OC(=O)C3(C[C@@H](C)[C@@](C)(O)C(=O)OC\C(=C\C1)C2=O)O[C@@H]3C,active
+COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,active
+COC1=C(O)C=CC(=C1)C=NNC(=O)C2=CC=NC=C2,active
+COC1=C(C=CC=C1)[N+](=O)[O-],active
+ClCC1=CC=CC=C1,active
+ClCC(Cl)CCl,active
+Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2,active
+ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,active
+ClCCl,active
+N(CC(CO)O)(CC=C)N=O,active
+ClC2=C(C=CC=C2Cl)C1=C(Cl)C=C(Cl)C=C1,active
+ClC2=C(C=CC(Cl)=C2Cl)C1=C(Cl)C(Cl)=CC=C1,active
+O=C(N(C)C)Cl,active
+ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,active
+ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,active
+O=C(NCO)C=C,active
+CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2,active
+CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,active
+NC(=O)N(CC)N=O,active
+CN(C1=CC=CC=C1)N=O,active
+ClC(C(Cl)Cl)Cl,active
+CN(C)N,active
+ClCCN[P]1(=O)OCCCN1CCCl,active
+ClCCN(CCCl)C1=CC=C(CC(OC3=CC=C(C4=C3)[C@]2([H])[C@](CC4)([H])[C@@](CC[C@@H]5OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)([H])[C@]5(C)CC2)=O)C=C1,active
+ClCCN(CCCl)[P]1(=O)NCCCO1,active
+CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,active
+CN(C(=O)N)N=O,active
+ClCOCCl,active
+SC1=NC2=C(C=CC=C2)S1,active
+O=NN1CCCCC1,active
+O=[N+](C1=CC2=C(C=C1)NC=N2)[O-],active
+O=NN1CCC(=O)NC1=O,active
+O=NN1CCOCC1,active
+CN[N+](=O)[O-],active
+O=NN1CCCCCC1,active
+O=C4C=C2[C@@](CC4)([H])[C@]1([H])[C@](CC2)([H])[C@@](CC3)([H])[C@@](CC1)(C)[C@]3(OC(C)=O)C#C,active
+O=NN(CCCC)CCCC,active
+O=NN(CCC)CCC,active
+O=NN(CCO)CCO,active
+S=C(N1CCOCC1)SN1CCOCC1,active
+O=NN(CCN(C)C)C(=O)[NH2+]CC.[O-]N=O,active
+Cl.CCCCNN,active
+NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C.[H]Cl,active
+O=P(OCCCl)(OCCCl)OCCCl,active
+O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N,active
+OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC,active
+ClC(Cl)Cl,active
+O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,active
+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,active
+O=NN1CCSCC1,active
+O=NN1CCN(N=O)CC1,active
+ClC(CCl)(Cl)Cl,active
+O=P(OC=C(Cl)Cl)(OC)OC,active
+O=P(H)(OC)OC,active
+O=C1OC2=C(C=CC=C2)CC1,active
+O=C1OC2=C(C=CC=C2)C=C1,active
+O=CC1=CC=CO1,active
+OC1=C(C=CC(=C1)/C=C/C(=O)O)O,active
+O=C3C[C@@H]4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](C)(O)CC[C@@H]12)[C@@]4(C)C\C3=C\O,active
+O=C1N2CC3=CC=CC=C3C(=O)N2CC4C=CC=CC1=4,active
+O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,active
+O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3,active
+O=C1OC(O)C(C(Cl)Cl)=C1Cl,active
+[K+].[I-],active
+O=C1NC(=S)NC=C1,active
+NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl,active
+O=NN(C)CCCCCCCCCCCC,active
+O=NN(C)C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,active
+O=NN(CC(C)O)CC(C)O,active
+O=NN(CC(=O)C)CC(=O)C,active
+O=NN(C1=CC=CC=C1)C2=CC=CC=C2,active
+C=C(Cl)C=C,active
+O=CC1=CC=CC=C1,active
+C1=C(CO)OC=C1,active
+C1(N=C(SC=1)NN)C2=CC=C(C=C2)N,active
+O=N[O-].[Na+],active
+O=CNNC=O,active
+[O-][N+](C2=CC=C(O2)C1=CSC=N1)=O,active
+OCC(CO)(CBr)CBr,active
+CC=NN(C)C=O,active
+O=C(OCC)C=C,active
+OCCBr,active
+ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N,active
+OC1=C(C=CC(=C1)C)O,active
+BrC2=C(C=C(Br)C(Br)=C2)C1=C(Br)C=C(Br)C(Br)=C1,active
+OC1=C(C=C(C=C1Cl)Cl)Cl,active
+OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,active
+OC1=CC=C(C=C1C(C)(C)C)OC,active
+OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O,active
+O=NN(CCN1)CC1,active
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,active
+O(CC1(C)C)C1=O,active
+S=P(N1CC1)(N1CC1)N1CC1,active
+ClCOC,active
+S=C(NCC)NCC,active
+CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,active
+O=C(/C=C(C(C1=CC=C(C=C1)OC)=O)/Br)[O-].[Na+],active
+OCCN(CCO)CCO,active
+P(=O)(OC)(OC)N1CCOCC1,active
+C[N+](=NC)[O-],active
+OS(=O)(=O)O.NN,active
+OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-],active
+N(CCCCCCCCCC)(C)N=O,active
+OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(O)=O)c(c1)c2ccccc2,active
+OC(=O)CN(CC(=O)O)CC(=O)O,active
+OC(=O)CCCCCCCCCCN,active
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,active
+[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,active
+Br(=O)(=O)[O-].[K+],active
+O(C1=CC=CC=C1)CC2CO2,active
+C1CO1,active
+O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N,active
+NNCCC.[H]Cl,active
+OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,active
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
+OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,active
+OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC,active
+BrCCBr,active
+N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,active
+CCC1=CC=CC=C1,active
+C1(/N=N/C2=CC=CC=C2)=CC=CC=C1,active
+O=C(CCC(=O)O)NN(C)C,active
+COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,active
+COC1=CC=C(C=C1)O,active
+S=C(N(CC)CC)SCC(=C)Cl,active
+ClC(C1=CC=CC=C1)(Cl)Cl,active
+O=[N+](OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[O-],active
+N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,active
+NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,active
+O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC,active
+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],active
+O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],active
+N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,active
+OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,active
+O=NN1CCCC1,active
+O=[N+](C1=CC=C2C3=C4C(=CC=C13)C=CC=C4C=C2)[O-],active
+O=C(C1=CC=CC=C1)NN,active
+O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,active
+COC1=CC(=C(C=C1)N)C,active
+O=C(C1=CC=NC=C1)NN,active
+O=C(C1=CC=CN=C1)NN,active
+[Se]=S,active
+O=C1C=C(NC(=S)N1)CCC,active
+O=C(C)NCC1=NC(=NO1)C2=CC=C(O2)[N+]([O-])=O,active
+O=C(C)NC3=CC=C(C2=C3)C1=C(C2=O)C=CC=C1,active
+[O-]\[N+](C)=N/CC,active
+O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC,active
+O=C(C[C@@H]([C@@](O)=O)CC(O)=O)O[C@H]([C@@H](C)CCCC)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@@H](N)C)OC(C[C@@H]([C@@](O)=O)CC(O)=O)=O,active
+N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O,active
+N1C=CC=C(C=1)C2N(N=O)CCC2,active
+Cl\C=C\CCl,active
+O[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)[C@@H]1OC/N=[N+](C)\[O-],active
+C=CCNN.HCl,active
+[O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O,active
+N(N1CCCCC1C2=CC=CN=C2)=O,active
+NN(CCCC)CCCC,active
+NN(C=O)CCC,active
+O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O,active
+O=S1(=O)CCCO1,active
+NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O,active
+O=[N+]([O-])C3=CC=C(O3)/C=N/N1C(O[C@@H](CN2CCOCC2)C1)=O.Cl,active
+O=[N+](C1=CC=CC=C1)[O-],active
+C1(CN(N=O)CC(O1)C)C,active
+Cl.CC(=O)O[C@@H](CC)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2,active
+O=[N+](C1=CC(=C(C=C1)OC)N)[O-],active
+OC(=O)C(Cl)Cl,active
+O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC,active
+O=C(N(CCO)N=O)NCC,active
+O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,active
+ClCC1CO1,active
+C1CN1,active
+BrC(CCl)CBr,active
+O=NN(CCN1N=O)CCC1,active
+O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C,active
+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,active
+O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N,active
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],active
+O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N,active
+OC(COC(C)(C)C)C,active
+O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O,active
+O=C(O[C@@H]1CC[N+]2([O-])[C@@]([H])1C3=CC2)\C(C[C@@H](C)[C@](O)(CO)C(OC3)=O)=C([H])/C,active
+O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1,active
+O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1,active
+O=C(OC)C1=CCCN(C)C1.[H]Cl,active
+OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2,active
+O=C1C23C4C5C6(C(=O)C7=C(O)C(C)=CC(=C7C(C6=C(C2C5O)O)=O)O)C(C4O)C(=C3C(=O)C8=C1C(O)=C(C)C=C8O)O,active
+O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N,active
+O=C1N(C=C)CCC1,active
+O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl,active
+O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl,active
+O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC,active
+O=C(N(CCCC)N=O)N,active
+O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O,active
+O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O,active
+O=C1C2=C(C=CC=C2C(=O)C3=C1C=CC=C3)O,active
+O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC,active
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,active
+O=C(N(CC)N=O)OCC,active
+O=C(N(CC(C)O)N=O)NCCCl,active
+O=C(N(CC)N=O)NCCO,active
+O=C(N(CCCC)N=O)NCCCC,active
+O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC,active
+OC1=CC2=C(C=C1)OCO2,active
+O=C(CC(C)C)OCC=C,active
+[O-]\[N+](CC)=N/CC,active
+NC(CCSCC)C(=O)O,active
+O=C(N(C)C)NC1=CC=C(C=C1)Cl,active
+ClC2=C(C=CC(Cl)=C2Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1,active
+O=C(NC2=C1C=C(C3=NNC(CC3)=O)C=C2)C1(C)C,active
+O=C(NC2=C(Cl)C=NC=C2Cl)C1=CC(OC3CCCC3)=C(OC)C=C1,active
+O=C1C=CC(=O)C=C1,active
+CC1=NC=CN1,active
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,active
+S=C1NCCN1,active
+O=C(N(CCO)N=O)N,active
+O=C(N(CCCO)N=O)N,active
+O=C(N(CCCCCC)N=O)N,active
+O=C(N)C1=C(N=CN1)/N=N/N(C)C,active
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,active
+O=C(N(CCO)N=O)NCCCl,active
+CC1SC(SC(N1N=O)C)C,active
+[O-][N+](=O)C1=CC=C(O1)C=NN2CCNC2=O,active
+C1=C(C(=CC(=C1N)C)C)C.[H]Cl,active
+C1=C2C(=CC=C1)C=CC=C2,active
+C1=C(C=CC=C1OCC2CO2)OCC3CO3,active
+OC1=C(C=CC=C1)O,active
+C1(NNC(C)=O)=CC=CC=C1,active
+C(C1C=CC=CC=1)(=O)N(N=O)C,active
+O=C=NC1=CC(N=C=O)=CC=C1C,active
+CC(=S)N,active
+C1=COC=C1,active
+C1=CC=CC=C1C(COC(N)=O)COC(N)=O,active
+ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl,active
+C1=COC2=C1C=CC=C2,active
+C1=CC=CC(=C1)CCN(C)N=O,active
+C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,active
+N(NC(C)=O)C1=CC=C(C=C1)CO,active
+NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1,active
+C1=CC=C2C(=C1)N=C(N=C2N(CCO)CCO)C3=CC=C(S3)[N+]([O-])=O,active
+C1(N=CNN=1)N,active
+C1(=CC=C(N)C=C1)C.[H]Cl,active
+C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N,active
+C1(=CC=CC=C1)CCNN.S(O)(O)(=O)=O,active
+C1(=CC=C(NN)C=C1)C(O)=O.[H]Cl,active
+C1(=CC=C(C=C1)O)NC(C)=O,active
+O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-],active
+C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,active
+C1(=CC(=NC(=N1)C2=CC=C(O2)[N+]([O-])=O)C)C,active
+C1(=CC(=CC(=C1N)C)C)C.[H]Cl,active
+O=[Mo](=O)=O,active
+[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+],active
+O=NN(C(=O)N)CCC,active
+CC(OC)(C)C,active
+C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+],active
+ClC1=NC(=NC(=N1)NC(C)C)NCC,active
+C1(=CC=CN=C1)CCl.[H]Cl,active
+C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl,active
+O=C(O[C@@H]5CC([C@@](CC5)(C)[C@]([H])3CC4)=CC[C@@]3([H])[C@@]2([H])[C@@]4(C)[C@]([C@H](C)CCCC(C)C)([H])CC2)CC1=CC=C(N(CCCl)CCCl)C=C1,active
+CC(=O)NC1=CC=C(C=C1)OCC,active
+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,active
+CC(=O)O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3,active
+CC(=O)NN,active
+CC(=O)N,active
+CC(=C)CCl,active
+N(NC(C)=O)C(C1=CC=NC=C1)=O,active
+OC1=CC=C(C=C1)O,active
+CC(=C)CCl,active
+CC(C)(C)O,active
+CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,active
+ClC(CCl)Cl,active
+CC(C)C(O)(C(C)O)C(=O)OC\C1=C\CN2CC[C@@H](OC(=O)C(\C)=C\C)[C@@H]12,active
+C1(NS(=O)(=O)[O-])CCCCC1.[Na+],active
+[O-][N+](C)=O,active
+N(C(=O)N)(N=O)CC(C)=O,active
+CC(=O)OCC1=CC=CC=C1,active
+CC(=O)OC=C,active
+N(CC(C)=O)(CC=C)N=O,active
+ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,active
+C12C3=C(C=CC=C3)NC1=CC=CC=2,active
+CC(Cl)CCl,active
+C1C(C2=CC=CC=C2)O1,active
+OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,active
+C12C(=CC(=C(C=1O)/N=N/C3=C(C=C(C=C3)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S(=O)(=O)[O-])N)S(=O)(=O)[O-])OC)OC)S(=O)(=O)[O-])C=C(C=C2N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],active
+C12(C(=CC(=C(C=1/N=N/C3=C(C=C(C=C3)C)C)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+],active
+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,active
+C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2,active
+O=NN(CCCCC)CCCCC,active
+C1N(COC1)N=O,active
+C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1,active
+C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2,active
+CC(O)CN(C)N=O,active
+ClC(C(C)=C2)=CC(S(=O)([O-])=O)=C2/N=N/C1=C3C(C=CC=C3)=CC=C1O.ClC(C(C)=C5)=CC(S(=O)([O-])=O)=C5/N=N/C4=C6C(C=CC=C6)=CC=C4O.[Ba+2],active
+C1C(OC(O1)C(C)I)CO,active
+C1COCCO1,active
+C1=CC=CC=C1C(O)C(N(C)N=O)C,active
+[O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,active
+CC(C)CC(=O)O[C@H]1C[C@]2(COC(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O[C@@H]2/C=C1/C)[C@]34CO3,active
+NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1,active
+[O-][N+](C1=CN=C(NC(NCC)=O)S1)=O,active
+[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,active
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,active
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,active
+[O-][N+](=O)N(C)C,active
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,active
+ClC(=C(Cl)Cl)Cl,active
+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,active
+Brc1c(c(Br)c(Br)c(Br)c1Br)c2c(Br)cc(Br)c(Br)c2Br,active
+O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O,active
+O=S(C1=C(/N=N/C2=CC=C(C3=CC=C(\N=N/C4=C(S(=O)([O-])=O)C=C5C(C(N)=CC(S(=O)([O-])=O)=C5)=C4O)C=C3)C=C2)C(O)=C(C(N)=CC(S(=O)([O-])=O)=C6)C6=C1)([O-])=O.[Na+].[Na+].[Na+].[Na+],active
+C1(=C(C=CC=C1)N)OC.[H]Cl,active
+OC(C=C)C1=CC=C2OCOC2=C1,active
+[O-]C12[C@@H](CC[N+](C)1CC=C2COC([C@](OC(C)=O)(C)[C@@H](C)\C=C3C=C)=O)OC/3=O,active
+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],active
+O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],active
+N(N)(CC=C)CC=C,active
+[Cl-].[Cd+2].[Cl-],active
+O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,active
+N(CC(F)(F)F)(CC)N=O,active
+O=[N+](C1=CN=C(S1)N)[O-],active
+[Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,active
+C1C(N(C(CN1N=O)C)C)C,active
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,active
+[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,active
+ClCCCl,active
+O=C(C(F)(F)F)NC1=CC3=C(C2=CC=CC=C2C3)C=C1,active
+[O-][N+](=O)c1ccc2c3ccccc3Cc2c1,active
+[Na+].[O-]C1=C(C=CC=C1)C2=CC=CC=C2,active
+[N+](=O)([O-])c1ccccc1C,active
+Cl[C@@]1(C(C)2C)C(Cl)(Cl)C(Cl)([C@](Cl)(C2=C)C1Cl)Cl,active
+[K+].C1(=CC=C2C(=N1)N(C=C(C2=O)C([O-])=O)C)/C=C/C3=CC=C(O3)[N+]([O-])=O,active
+[N+](=N/CCC)(/CCC)[O-],active
+[N+].C1(N(N=O)[O-])=CC=CC=C1,active
+NC(=O)OC,active
+C=CC=C,active
+C=CCl,active
+C=CCC1=CC=C2C(=C1)OCO2,active
+C=CC#N,active
+CC(CCl)OC(C)CCl,active
+C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,active
+CC1=CC(C)=C(/N=N/C2=C(C(S([O-])(=O)=O)=CC3=C2C=CC(S([O-])(=O)=O)=C3)O)C=C1C.[Na+].[Na+],active
+C=C(Cl)Cl,active
+C1(=C(C=CC(=C1)Cl)N)C.[H]Cl,active
+ClC2(Cl)C1(Cl)C(=C)C(CCl)(CCl)C2(Cl)C(Cl)C1Cl,active
+N(C)[N+].S(=O)(=O)([O-])O,active
+C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,active
+C1(=C(C(OCCCCCCC(C)C)=O)C=CC=C1)C(OCCCCCCC(C)C)=O,active
+C=CF,active
+C=CCN(CC=C)N=O,active
+O=C1CCO1,active
+C=O,active
+C\C(C)=C/Cl,active
+N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,active
+C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl,active
+C(CCCN(N=O)C)(O)C1C=NC=CC=1,active
+C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2,active
+O=C(C)CN(N=O)CCO,active
+O=C(N(CC(C)=O)N=O)NCCCl,active
+O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,active
+C(=C/C=O)\[O-].[Na+],active
+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+],active
+O=C(N(CC)N=O)NCC(=O)C,active
+Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,active
+O=C(N(CCCCC)N=O)N,active
+C1(NC(CN1N=O)=O)=O,active
+C(O)(=O)[O-].[K+],active
+O=C(C1=CC=CN=C1)CCCN(N=O)C,active
+C(CCl)(F)(F)F,active
+C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,active
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
+CC1=CC(=C(C=C1C)N)C,active
+C=CBr,active
+CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,active
+CC1=C(C=CC=C1)N=O,active
+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+],active
+C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5,active
+CC1CC(OC(O1)C)OC(=O)C,active
+Cl.Cl.Cl.Cc1ccc(cn1)C\C2=C\N/C(=N\C2=O)NCCSCc3ccc(CN(C)C)o3,active
+CC1=CC=CC(C)=C1,active
+CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,active
+CN(N)C=O,active
+CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C,active
+CC(CON=O)C,active
+CC(N(C1=CC=CC2=C1CC3=C2C=CC=C3)C(C)=O)=O,active
+CC/C(=C/CC)[N+](=O)[O-],active
+CCO,active
+CC1(CC(=CC(=O)C1)C)C,active
+CC/C(C2=CC=CC=C2)=C(C1=CC=CC=C1)/C(C=C3)=CC=C3OCCN(C)C.OC(C(CC(O)=O)(O)CC(O)=O)=O,active
+CC=O,active
+CCCCCNN.[H]Cl,active
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N),active
+O=C(N(CCC1=CC=CC=C1)N=O)N,active
+CCCCOP(=O)(OCCCC)OCCCC,active
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
+CCNN.[H]Cl,active
+N(CC(C)O)(CCO)N=O,active
+O=S(=O)([O-])[O-].[Cd+2],active
+CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)C)C)C)C,active
+CCOC(=O)N(C)N=O,active
+CC1CO1,active
+CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC,active
+NC1=CC(=CC=C1OC)C,active
+CC1=CC=CC=C1,active
+CCC(C)=NO,active
+CCC1CO1,active
+CCCCC/C=N/N(C=O)C,active
+CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl,active
+CCCC/C=N/N(C=O)C,active
+CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,active
+O=CNN,active
+O=C1C(O)=COC(CO)=C1,active
+CC(C/C=N/N(C=O)C)C,active
+CC(C1=C(C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])(C)C,active
+C(N)(=O)OC(C#C)(C1C=CC=CC=1)C2C=CC(=CC=2)Cl,active
+CS(=O)(=O)OC1=C(C=C(C=C1C(C)(C)C)[N+]([O-])=O)[N+](=O)[O-],inactive
+CC(C)(C)c1cc(O)ccc1O,inactive
+OC[P+](CO)(CO)CO.[O-]S([O-])(=O)=O.OC[P+](CO)(CO)CO,inactive
+NC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)N,inactive
+F[B-](F)(F)F.[Na+],inactive
+BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,inactive
+O=NN(C)C2=NC1=CC=C(Cl)C=C1C(C3=CC=CC=C3)=[N+]([O-])C2,inactive
+CCCCCl,inactive
+[Sn+2].[Cl-].[Cl-],inactive
+[Ti+2](C1=CC=CC1)C2(=CC=CC2).[Cl-].[Cl-],inactive
+C(CO)O,inactive
+ClC1=C(C=CC=C1)Cl,inactive
+NC(=S)NC1=CC=CC=C1,inactive
+Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C,inactive
+O=NN(CCC1)C(C1)C(=O)O,inactive
+N(C([S-])=S)(CC)CC.[S-]C(N(CC)CC)=S.[Cd+2],inactive
+O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,inactive
+C([S-])#N.[Na+],inactive
+O=CC=C(CCC=C(C)C)C,inactive
+O=CC(\Cl)=C(\Cl)C(O)=O,inactive
+O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,inactive
+O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,inactive
+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+],inactive
+O=C3[C@@]2(C)CC[C@]1([H])[C@](CC[C@H](OS(=O)(O)=O)C4)(C)C4=CC[C@]([H])1[C@@]([H])2CC3,inactive
+OC1=C(C=C(C=C1)CC=C)OC,inactive
+C([N+](C)(C)C)CCl.[Cl-],inactive
+O=NN(/C(=N\C#N)NCCSCC1=C(N=CN1)C)C,inactive
+O=C4[C@@]3(C)CC[C@]2([H])C1=CC=C(OS(=O)([O-])=O)C=C1CC=C2[C@@]([H])3CC4.[Na+],inactive
+CN(C)[C@@H]2/C=C\CC[C@@]2(c1ccccc1)C(=O)OCC.OC(=O)\C=C\C(O)=O,inactive
+O=CCCCC=O,inactive
+C([N+](C)(C)C)CO.[Cl-],inactive
+ClC1=C(OC(C)C(O)=O)C=CC(Cl)=C1,inactive
+O=C(C1=CC(=CC=C1O)/N=N/C2=CC=C(C=C2)C(=O)O)O,inactive
+N1(C2C(SC3=C1C=CC=C3)=CC=CC=2)CC(N(C)C)C.[H]Cl,inactive
+[O-][N+](C1=CC=CC(C2C(C(OC3CN(C(C5=CC=CC=C5)C4=CC=CC=C4)C3)=O)=C(NC(C)=C2C(OC(C)C)=O)N)=C1)=O,inactive
+[Na+].[Na+].S=C(NCCNC(=S)[S-])[S-],inactive
+O=S(=O)([O-])[O-].[V+2]=O,inactive
+ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
+ClC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],inactive
+O=S(=O)([O-])[O-].O.O.O.O.O.O.[Ni+2],inactive
+O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,inactive
+Cl.N#Cc1ccc(cc1)C3CCCc2cncn23,inactive
+O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2,inactive
+O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC,inactive
+O=S(=O)(C1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl,inactive
+[O-][N+](OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O)=O,inactive
+[N+].[O-],inactive
+O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+],inactive
+O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2,inactive
+CC(=O)[O-].[O-]C(=O)C.[Ba+2],inactive
+[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,inactive
+C1=C(C(=C(C=C1O)C)N(C)C)C,inactive
+O=C(C3)C(C(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)=C2)=C2O[C@@H]3[C@@]1=CC(OC)=C(OC)C=C1,inactive
+O=S(=O)(C1=CC(=C(C=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl,inactive
+[O-]S(S(=O)[O-])(=O)=O.[K+].[K+],inactive
+O=C1C[C@H](C\C=C1\C)C(C)=C,inactive
+O=NN1CCC[C@H]1[C@@](O)=O,inactive
+[O-]P(=O)=O.[Na+],inactive
+NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl,inactive
+CCN(CC)C(=O)C1=CC=CC(C)=C1,inactive
+O=P(OC(=C(C(=O)N(CC)CC)Cl)C)(OC)OC,inactive
+C12(=C(C=C(C=C1C=CC(=C2/N=N/C3=CC=CC=C3)O)S(=O)(=O)[O-])S(=O)(=O)[O-]).[Na+].[Na+],inactive
+ClC(C(C1=CC=C(C=C1)CC)C2=CC=C(C=C2)CC)Cl,inactive
+C1(=CC(=C2C(=C1)N=CC=C2)Br)Br,inactive
+NC1=CC=C(C=C1)N,inactive
+[O-][N+]1=CC=CC=C1C=C,inactive
+O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].Cl[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],inactive
+C(NC)CC(OC1=CC=C(C=C1)C(F)(F)F)C2=CC=CC=C2.[H]Cl,inactive
+O=C1C=CC(=O)NN1,inactive
+S=C(N(C)C)SSC(=S)N(C)C,inactive
+C(N)(N)=O,inactive
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl,inactive
+CC(C=NOC(=O)NC)(SC)C,inactive
+NC2=CC=C(C(OC)=C2)\N=N/C1=CC=CC=C1,inactive
+O=C(C)OC/C=C(C)/CC/C=C(C)/C,inactive
+O=C1C2=C(C=CC=C2)C(=O)C(=C1Cl)Cl,inactive
+OC(C(SC(Cl)=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=CC=C3)=O,inactive
+C(CCCCCCCC)CCCNC(N)=N.CC(=O)O,inactive
+O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3,inactive
+O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,inactive
+C=CCO,inactive
+OCC1=C(C(=C(C(=C1)/N=N/C2=C3C=CC=CC3=C(C=C2)S(=O)(=O)[O-])O)/N=N/C4=C5C=CC=CC5=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],inactive
+FC(C(OC(F)F)Cl)(F)F,inactive
+C(O)(=O)[O-].[Na+],inactive
+OCCN.O=C(C1=C(C=CC(=C1)Cl)O)NC2=CC=C(C=C2Cl)[N+](=O)[O-],inactive
+O=C(OC1=CC=CC=C1)OC2=CC=CC=C2,inactive
+O=C(OCC2=CC=CC(C3=CC=CC=C3)=C2C)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F,inactive
+O=C(OCC)C4=C(C=CC=C4)C(C(C=C(C)C(NCC)=C3)=C3O1)=C(C=C2C)C1=C/C2=N/CC.Cl,inactive
+C[C@H](C\C=C\C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C,inactive
+OC(COC1=CC=CC2=C1C=CC=C2)CNC(C)C.[H]Cl,inactive
+ClC1=C(C=C(C(=C1)Cl)Cl)OC(C(=O)O)C,inactive
+O[C@@H]1[C@@](O[C@@H](O[C@H](CO)[C@@H]2Cl)[C@H](O)[C@H]2O)(CCl)O[C@H](CCl)[C@H]1O,inactive
+COc3ccccc3N2CCN(CCCN\C1=C\C(=O)N(C)C(=O)N1C)CC2,inactive
+O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl,inactive
+C(S)(=S)N(C)C.N(C)C,inactive
+O=C1C(C(=O)OC(=C1)C)C(=O)C,inactive
+C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl,inactive
+O=C/C=C/C1=CC=CC=C1,inactive
+O=C(NCCCN(CC)CC)CN1N=CC(C3=CC=CC=C3)=C1C2=CC=CC=C2.O=C(O)/C([H])=C([H])/C(O)=O,inactive
+O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.Cl,inactive
+C1N2CN3CN(C2)CN1C3,inactive
+OC(C(C=CC=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=C(C)S3)=O,inactive
+C(C(F)(Cl)Cl)(F)(F)Cl,inactive
+O=C1NCCN1,inactive
+C(C(C)O)(O[Ca]OC(C(C)O)=O)=O,inactive
+[O-][N+](=O)C1=C(Cl)C(=C(Cl)C(=C1)[N+]([O-])=O)Cl,inactive
+O=C1N(C2=CC=CC=C2)N=C(C1)C,inactive
+O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,inactive
+ClCC(=O)C1=CC=C(NC(=O)C)C=C1,inactive
+O=C2C1=C(CCC2)C(OC[C@@H](O)CNC(C)(C)C)=CC=C1.Cl,inactive
+OC(=O)CCC(=O)OCC2(CCCC)C(=O)N(c1ccccc1)N(C2=O)c3ccccc3,inactive
+CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,inactive
+O=C2C1=C(N=CN2)N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)C=N1.[Na+].[Na+],inactive
+O=C(C1=CC=C(C=C1)C(=O)OC)OC,inactive
+O=C1OC(=O)CC1,inactive
+O=C([C@H](CO)[C@]2=CC=CC=C2)O[C@@H]1C[C@H](N4C)[C@@H](O3)[C@@H]3[C@@H]4C1.Br.O.O.O,inactive
+C(=O)(/C=C/C)OC1=C(C(CCCCCC)C)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O,inactive
+FC(C(F)Cl)(OC(F)F)F,inactive
+O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C,inactive
+C[N+](CCC(C1=CC=C(C=C1)Cl)C2=NC=CC=C2)C.C(\C(=C(/C(=O)[O-])[H])[H])(=O)O,inactive
+O=C1CCCCC1,inactive
+CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC,inactive
+CNC1=NC=NC2=C1N=CN2,inactive
+N1C2=C(C=CC=C2)N=N1,inactive
+O=C1C2=C(N=CN2C)N(C(=O)N1C)C,inactive
+O.[Na+].O.O.CCN(CC)C([S-])=S,inactive
+O=C(/C=C/C6=CC=C(O)C(OC)=C6)O[C@@H]4C(C)(C)[C@@]5([H])[C@]1(CC4)[C@]3([C@](CC5)([H])[C@]2(C)CC[C@@]([C@H](C)CC/C=C(C)\C)([H])[C@](C)2CC3)C1,inactive
+C(C1=CC=C(C=C1)O)(=O)OCCCC,inactive
+O=C1N(C2=CC=CC=C2)N(C(=C1N(C)C)C)C,inactive
+C1(=C(C=CC(=C1)N(CCO)CCO)NCCO)[N+]([O-])=O,inactive
+O=C1CCCO1,inactive
+O=C1CCCCCN1,inactive
+C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl,inactive
+C1(=C(/C=C/C2=C(S(=O)(=O)[O-])C=C(C=C2)N)C=CC(=C1)N)S(=O)(=O)[O-].[Na+].[Na+],inactive
+Cl.CC(C)(C)NCC(O)COc1cccc(C)c1C,inactive
+OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)/C=C\[C@]1(C)[C@H]4C(=O)C[C@@]23C,inactive
+Cl.CC3CCCC(C)N3CCCC(O)(c1ccccc1)c2ccccn2,inactive
+[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
+S=C(N(C)C)SSC(=S)N(C)C,inactive
+Cl.CC(C)(C)NCC(O)CO/C1=C/N(C)C(=O)c2ccccc12,inactive
+OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4[C@@H](O)C[C@]23C,inactive
+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.O=S(O)(O)=O,inactive
+Cl.O=P1(OCC(C)(C)CO1)C\4=C(/C)NC(/C)=C(/C(=O)OCCN(Cc2ccccc2)c3ccccc3)C/4c5cccc(c5)[N+]([O-])=O.CCO,inactive
+[As]21O[As]3O[As](O1)O[As](O2)O3,inactive
+OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1,inactive
+[Cd+2].[O-]C(C)=O.[O-]C(C)=O,inactive
+N1=C(SSC2=NC3=C(C=CC=C3)S2)SC4=C1C=CC=C4,inactive
+OCC1=CC=CC=C1,inactive
+O=S(=O)(C1=C(C=CC=C1)/C(=C2\C=C/C(=[N+](/CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)C=C2)C4=CC=C(C=C4)N(CC5=CC(=CC=C5)S(=O)(=O)[O-])CC)[O-].[Na+].[Na+],inactive
+[Fe+3].O=C([O-])CC(O)(CC(=O)[O-])C([O-])=O.O.O.O.O,inactive
+OC2=C1[C@@](C=C(C)CC3)([H])[C@]3([H])C(C)(C)OC1=CC(CCCCC)=C2,inactive
+OC1=CC(C2=NC(N(C(C)C)C3=C2C=CC(C)=C3)=O)=CC=C1,inactive
+Cl[O-].[Na+],inactive
+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,inactive
+CC2=CC1=CC=CC=C1C=C2,inactive
+OC1=C(C=CC(=C1)O)CCCCCC,inactive
+Cl/C2=C(\Cl)C3(Cl)C1C(Cl)OC(Cl)C1C2(Cl)C3(Cl)Cl,inactive
+OC1=CC(=CC=C1)O,inactive
+OC(=O)CC[N+](=O)[O-],inactive
+OC1=CC=CC2=CC=CN=C12,inactive
+OC1=CC=CC=C1,inactive
+Oc1ccc(C[C@](C)(N)C(O)=O)cc1O.OC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1.O.O.O,inactive
+O=C1C2=C(C=CC=C2)C(=O)O1,inactive
+O=[As](O)(O)[O-].[Na+],inactive
+OC1=CC=C(C=C1)OCC2=CC=CC=C2,inactive
+O=C1c2c(O)cc(C)cc2C(=O)c3cc(O)cc(O)c13,inactive
+O=[N+](CC)[O-],inactive
+Cl.Cl.[O-][N+](=O)c1cccc(c1)C/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)OCCN3CCN(CC3)C(c4ccccc4)c5ccccc5,inactive
+S=C1NC=NC2=C1N=CN2,inactive
+S=C=NC1=CC=CC=C1,inactive
+.[K+].[Cl-],inactive
+O=C(NC3=CC2=C(C=C3)C1=CC=C(NC(C)=O)C=C1C2)C,inactive
+S=C(S[Pb]SC(N(C)C)=S)N(C)C,inactive
+OC(=O)C1=C(C=CC=C1)OC(=O)C,inactive
+S=C(S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC)N(CC)CC,inactive
+.[Na+].[Cl-],inactive
+S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC,inactive
+S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC,inactive
+S1C=CC(=C1)CN(C2=NC=CC=C2)CCN(C)C,inactive
+S=P(SCC(=O)NC)(OC)OC,inactive
+S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC,inactive
+S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC,inactive
+S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC,inactive
+O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C,inactive
+S=C(NC1CCCCC1)NC1CCCCC1,inactive
+S=C([S-])N(CCCC)CCCC.[S-]C(N(CCCC)CCCC)=S.[Zn+2],inactive
+S=C([S-])N(CC)CC.[S-]C(N(CC)CC)=S.[Zn+2],inactive
+ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O,inactive
+S=C([S-])NCCNC([S-])=S.[Zn+2],inactive
+S(=O)(=O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,inactive
+CC1=C2C(=CC=C1)C=CC=C2,inactive
+CC(CO)O,inactive
+S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Cu+2],inactive
+S=C(N(CCCC)CCCC)S[Ni]SC(=S)N(CCCC)CCCC,inactive
+CC1=C(C(=CC(=C1)OC(=O)NC)C)N(C)C,inactive
+O=S1(=O)CC=CC1,inactive
+C1(SC2=C(C(=CC(=C2)Cl)Cl)[O-])(=C(C(=CC(=C1)Cl)Cl)[O-]).[Na+].[Na+],inactive
+Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O,inactive
+S=C(N(C)C)SC(=S)N(C)C,inactive
+OCCNC1=C(OCCO)C=C([N+]([O-])=O)C=C1,inactive
+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,inactive
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,inactive
+CC1=CC(NC2=C1C=C(C=C2)OCC)(C)C,inactive
+C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,inactive
+OC(=O)C1=CC=NC=C1,inactive
+C1=CC=C(NC(=O)C(/N=N/C2=C(Cl)C=C(C3=CC(Cl)=C(/N=N/C(C(=O)NC4=CC=CC=C4)C(=O)C)C=C3)C=C2)C(=O)C)C=C1,inactive
+ClC([N+](=O)[O-])(Cl)Cl,inactive
+OC(CNC(C)C)C1=CC=C(NS(=O)(C)=O)C=C1.[H]Cl,inactive
+OC(=O)C=CC=CC,inactive
+OC(=O)C=C,inactive
+O=C(C1=CC=C(C=C1)N)NC2=CC=C(C=C2)N,inactive
+O=C2C=1/N=C\NC=1N(C)C(=O)N2C,inactive
+OC(=O)CCl,inactive
+[O-][N+](/C=C/C1=CC=CC=C1)=O,inactive
+CCCOC(=O)[CH]1[CH](C)CC2=C(C=C3OCOC3=C2)[CH]1C(=O)OCCC,inactive
+OC(=O)C1=NN(C2=C1C=CC=C2)CC3=CC=C(C=C3Cl)Cl,inactive
+OC(=O)CC1=CNC2=C1C=CC=C2,inactive
+OC(=O)CC1=C2C(=CC=C1)C=CC=C2,inactive
+OC(=O)\C=C/C(O)=O.C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3,inactive
+NC1=C(C=CC=C1)C(=O)O,inactive
+[O-][N+](C)(C)CCCCCCCCCC,inactive
+O=S(O)(O)=O.O[C@@H]([C@H](C)NC)[C@@]1=CC=CC=C1.O[C@@H]([C@H](C)NC)[C@@]2=CC=CC=C2,inactive
+C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C,inactive
+O=C1C(NC(=O)N1)NC(=O)N,inactive
+[O-][N+](C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1)=O,inactive
+O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)([O-])=O.[Na+],inactive
+CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)COC(=O)C)S[Au]=P(CC)(CC)CC)OC(=O)C,inactive
+OB(O)O,inactive
+O1C2=C(C=CC=C2)OC3=CC=CC=C13,inactive
+OC(=O)[C@@H]3[C@]51C[C@@](O)(CC[C@H]1[C@@]24\C=C/[C@H](O)[C@@](C)(C(=O)O2)[C@@H]34)C(=C)C5,inactive
+[O-][N+](=O)C1=CC=CC(=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)/N=N/C4=CC(=CC=C4OC)[N+]([O-])=O,inactive
+[Be+2].O=S(=O)([O-])[O-],inactive
+[Na+].[As](=O)[O-],inactive
+C1(=CC(=CC=C1N)OC)OC.[H]Cl,inactive
+OC(OC(O)CC)CC,inactive
+CC(C)NCC(O)COc1ccc(cc1)NC(C)=O,inactive
+OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl,inactive
+[Na+].[O-]C(=O)[C@@H](N)CC(O)=O,inactive
+[O-]C1=C(I)C=C(C(C2=C(C([O-])=O)C=CC=C2)=C3C=C(C(C(I)=C3O4)=O)I)C4=C1I.[Na+].[Na+],inactive
+CC(C)C=O,inactive
+OC1(=C(O)C(=O)O[C@H]1[C@@H](C[O-])O).[Na+],inactive
+C1(=C(C=C(N)C=C1)[N+](=O)[O-])NCCO,inactive
+ClC1(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
+C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)O,inactive
+OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-],inactive
+OC1=C(C=C(C=C1C(C)(C)C)CO)C(C)(C)C,inactive
+CC(CC1=CC=CC=C1)NN.[H]Cl,inactive
+O.O.O.O.NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C(=O)N1)C\C2=C\N=C/N2,inactive
+OC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C,inactive
+[Na+].[N-]=[N+]=[N-],inactive
+O=[Ti]=O,inactive
+[Na+].[F-],inactive
+BrC(C(=O)NC(=O)N)(CC)CC,inactive
+[Cd+2].[Cl-].[Cl-].[H]O[H],inactive
+O[As](=O)(C1=CC=C(C=C1)NC(=O)N)O,inactive
+C12=C(C=CC(=C1)C(CNC(C)C)O)C=CC=C2.[H]Cl,inactive
+OC(CC(C1)C)C(C1)C(C)C,inactive
+[Na+].O=C([O-])[C@@H](N)CCC(O)=O,inactive
+N[C@@H](C\C1=C\N=C/N1)C(O)=O.Cl,inactive
+OC(C)CCl,inactive
+OC(C)C,inactive
+O=C1N(C2=CC=C(C=C2C(=NC1)C3=CC=CC=C3)Cl)CC4CC4,inactive
+C1CNCCN1,inactive
+OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,inactive
+OC[C@@H](NC(C(Cl)Cl)=O)[C@H](O)C1=CC=C(S(=O)(C)=O)C=C1,inactive
+OC(CNC(C)C)COC1=CC=CC=C1OCC=C.Cl,inactive
+[Na+].C1(=CC=C2C(=C1S([O-])(=O)=O)C=CC=C2)/N=N/C3=C(C=CC4=C3C=CC=C4)O,inactive
+O=C(OC)C1=C(C)NC(C)=C(C(OCC(C)(C)CN(CC3=CC=CC=C3)C)=O)C1C2=CC([N+]([O-])=O)=CC=C2F.Cl,inactive
+OC(CO)CCl,inactive
+NC1=CC(=CC=C1)N,inactive
+C1=CC=C(C(C(=O)OC)C2N(N=O)CCCC2)C=C1,inactive
+CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)O,inactive
+S=C(N(CC)CC)SSC(=S)N(CC)CC,inactive
+NC(=S)NNC(=S)N,inactive
+OC(=O)C1=CC=CN=C1,inactive
+CC(=O)[O-].[O-]C(=O)C.[O-]C(=O)C.[Cr+3],inactive
+C1=CC=C(C(OC)C(=O)O)C=C1,inactive
+C1=C(Cl)C=C3C(=C1)N(CCO)C(=O)C(O)N=C3C2=CC=CC=C2F,inactive
+C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4,inactive
+ClCC/C(C2=CC=CC=C2)=C(C3=CC=CC=C3)/C1=CC=C(C=C1)OCCN(C)C.OC(C(O)=O)(CC(O)=O)CC(O)=O,inactive
+NC1=CC=C(C=C1)Cl,inactive
+C1=C2C(=CC=C1NC3=CC=C(C=C3)NC4=CC=C5C(=C4)C=CC=C5)C=CC=C2,inactive
+C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,inactive
+O=CCBr,inactive
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],inactive
+C1=CC=C2C(=C1)C=C(C=C2)C(CNC(C)C)O,inactive
+CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CC(=O)O)C)C)C,inactive
+NC(CCCN)(C(=O)O)C(F)F,inactive
+O=C(O)[C@H](CS)N.Cl,inactive
+N(CC(=O)[O-])CC(=O)O.[Na+],inactive
+C1(C(NCC2CCCCN2)=O)=C(C=CC(=C1)OCC(F)(F)F)OCC(F)(F)F.CC(=O)O,inactive
+CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,inactive
+O=C(C(C)=C2C)C(C(CCCCCC(O)=O)C1=CC=CC=C1)=C(C)C2=O,inactive
+NC(C(=O)O)CCSC,inactive
+C13CC(C4C3O4)C2C1C5C(O5)C2,inactive
+CN(C=O)C,inactive
+C1=CC=C5C(=C1)N(CC2=CC=C(F)C=C2)C(NC4CCN(CCC3=CC=C(OC)C=C3)CC4)=N5,inactive
+CC1(C2=CC=CC=C2)C(O1)C(=O)OCC,inactive
+C1=C(C=CC=C1)C2=CC=CC=C2,inactive
+NC1(=CC=C(C=C1)NC2=CC=CC=C2).[H]Cl,inactive
+CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C)C,inactive
+NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O,inactive
+O[As](=O)(C1=CC(=C(C=C1)O)[N+](=O)[O-])O,inactive
+NC(=S)NN,inactive
+CC1=CC=CC(C)=C1,inactive
+N=C\2/N=C3/O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N3/C=C/2,inactive
+C1(C2=CC=C(C(=C2)Cl)N=NC(C(C)=O)C(=O)NC3=C(C=C(C(=C3)OC)Cl)OC)=CC(=C(C=C1)N=NC(C(C)=O)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl,inactive
+C(CCC(=O)O)([O-])=O.[Na+],inactive
+C1(CCNC(NC(N)=N)=N)=CC=CC=C1.[H]Cl,inactive
+CC(=O)O[Hg]C1=CC=CC=C1,inactive
+C1(CCCCC1[N+]).O=S(=O)([O-])O,inactive
+C1(C(OCC(C)C)=O)=CC=C(O)C=C1,inactive
+O.O=C(Nc3cccc1c3O/C(=C\C1=O)C2=N\N\N=N2)c5ccc(OCCCCc4ccccc4)cc5.O=C(Nc3cccc1c3O/C(=C\C1=O)/C=2N\N=N/N=2)c5ccc(OCCCCc4ccccc4)cc5,inactive
+O=S(=O)([O-])[O-].O.[Mn+2],inactive
+[S-]C1=NC(C=CC=C2)=C2S1.[S-]C3=NC(C=CC=C4)=C4S3.[Zn+2],inactive
+O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC,inactive
+Nc1cc(Cl)c(N)cc1.OS(O)(=O)=O,inactive
+C1(C[C@H]([C@@H]([C@H]1CCCCCCC(=O)OC)/C=C/CC(O)(CCCC)C)O)=O,inactive
+CC1=CC=CC(C=C)=C1,inactive
+CC(=O)O[C@@H]3CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]1C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O1)[C@H](N(C)C)[C@H]2O)C3OC,inactive
+S=C(N1CCCCC1)SSSSSSC(=S)N1CCCCC1,inactive
+ClC6C4(Cl)C3C1C5C(C3C2OC12)C4(Cl)C(Cl)(Cl)C56Cl,inactive
+NC1=NC(=NC(=N1)N)C2=CC=CC=C2,inactive
+C1(CCCCC1)N.[H]Cl,inactive
+CC(=O)O[C@H]\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@](CC[C@@H]23)(C#C)OC(C)=O,inactive
+OC(=O)CCCC\C=C(\c1cccnc1)c2ccccc2,inactive
+CN1CCN(CC1)/C2=N/C3=CC=CC=C3SC4C=CC(C)=CC2=4,inactive
+FC(Cl)(Cl)Cl,inactive
+c1(n(cnc1)C)C[C@@H]2[C@@H](C(=O)OC2)CC,inactive
+C1(=C(C=CC(=C1)NC(N(CC)CC)=O)OCC(CNC(C)(C)C)O)C(C)=O,inactive
+N(C)(C)C([S-])=S.[Fe+3].[S-]C(=S)N(C)C.[S-]C(=S)N(C)C,inactive
+S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC,inactive
+CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC,inactive
+N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3,inactive
+[Cd+2].[Cd+2].[Cd+2].[O-]S(=O)(=O)[O-].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.O.O.O.O.O.O.O.O,inactive
+CC1=C(SSC1=S)C2=CN=CC=N2,inactive
+CC=C,inactive
+C1(=CC=CC=C1)C(=O)[O-].[Na+],inactive
+C12C(=CC=CC=1NCCN)C=CC=C2.[H]Cl.[H]Cl,inactive
+C1CCNCC1,inactive
+N#CC(C1=CC=CC=C1)C2=CC=CC=C2,inactive
+C1(CSCCNC(NC)=NC#N)=C(C)NC=N1,inactive
+CC(OC(=O)OC1CCCCC1)OC(=O)c5cccc6nc(OCC)n(Cc2ccc(cc2)c3ccccc3C\4=N\N=N/N/4)c56,inactive
+N#[N+][O-],inactive
+[Ni],inactive
+CC#N,inactive
+CC(=O)NNC(=O)C,inactive
+CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2,inactive
+NCCS(O)(=O)=O,inactive
+C1CCCNCCC1,inactive
+Cl.O=C(c2cn(C)c1ccccc12)[C@H]3CC=4N\C=N/C=4CC3,inactive
+.[Cl-].[Fe+3].[Cl-].[Cl-],inactive
+Cl.CN(C)[C@@H]2C(\O)=C(\C(N)=O)C(=O)[C@@]3(O)C(/O)=C4/C(=O)c1c(cccc1O)[C@@](C)(O)[C@H]4C[C@@H]23,inactive
+OCCOCCOC1=CC=C(CCCCCCCCC)C=C1,inactive
+ClC1=C(C=CC(=C1)Cl)OS(=O)(=O)C2=CC=CC=C2,inactive
+[Ca+2].[N-2]C#N,inactive
+CC(=C)C#N,inactive
+N(N(CC(O)=O)CC(O)=O)=O,inactive
+C1C(CC(CC1(OOC(C)(C)C)OOC(C)(C)C)(C)C)C,inactive
+CC(Cl)(Cl)Cl,inactive
+CC(Cl)Cl,inactive
+COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3,inactive
+C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2,inactive
+CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3,inactive
+O=C(NC1=CC=CC=C1)OC(C)C,inactive
+CN(CCC2)[C@@H]2[C@]1=CN=CC=C1.Cl,inactive
+[Cl-].OC[P+](CO)(CO)CO,inactive
+C=C(Cl)C=C,inactive
+O=[C@](O[C@H](O[C@H](CO)[C@H]1O)[C@H](O)[C@H]1O)[C@@]5(C)[C@](CC3)([H])[C@](CCC5)(C)[C@@](CC4)([H])[C@@](C2)3C[C@]4(O[C@H]6[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@@]2=C,inactive
+CBr,inactive
+N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,inactive
+NC(=O)CC1=C2C(=CC=C1)C=CC=C2,inactive
+NC(=O)C1=NC=CN=C1,inactive
+NC(=O)CCCCC(=O)N,inactive
+Cl\C2=C(/Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl,inactive
+NC(=O)C1=C(C=CC=C1)C(=O)N,inactive
+CN1C2=CC=C(C=C2C(=NC(C1=O)O)C3=CC=CC=C3)Cl,inactive
+NC(=O)C1=CC=NC=C1,inactive
+CC(=O)O[Sn](OC(=O)C)(CCCC)CCCC,inactive
+IC(I)I,inactive
+C=CC=O,inactive
+NC(=S)NC1=C2C(=CC=C1)C=CC=C2,inactive
+ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl,inactive
+C12=C(C(=O)NS1(=O)=O)C=CC=C2,inactive
+CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2,inactive
+C12(C(=C(/N=N/C3=C(C4=C(C(=C3)S(=O)(=O)[O-])C=CC=C4)O)C=CC=1S(=O)(=O)[O-])C=CC=C2).[Na+].[Na+],inactive
+S=C(S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C)N(C)C,inactive
+NC(=N)NC#N,inactive
+N1=CC=CC2=CC=CC(=C12)O[Cu]OC3=CC=CC4=CC=CN=C34,inactive
+C12C(C3C(CC1C3)NC(N(C)C)=O)CCC2,inactive
+C1=CC(=CC=C1NNC(CC[C@@H](C(O)=O)N)=O)CO,inactive
+N12([C@@H]([C@@H](C1=O)NC(COC3=CC=CC=C3)=O)SC([C@@H]2C(=O)[O-])(C)C).[K+],inactive
+N1=C(SC2=C1C=CC=C2)SN3CCOCC3,inactive
+CN(C)C(C)=O,inactive
+C([O-])(C)=O.[O-]C(C)=O.[Ni+2],inactive
+N1=C(SNC2CCCCC2)SC3=C1C=CC=C3,inactive
+O=[N+](C1=CC=C(C=C1)N)[O-],inactive
+N1C2=C(C=CC=C2)SC3=CC=CC=C13,inactive
+C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl,inactive
+CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C,inactive
+N1C(N(CC(C1=O)C)N=O)=O,inactive
+N1C(=NC2=C1C=CC=C2)C3=CSC=N3,inactive
+OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl,inactive
+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,inactive
+O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O,inactive
+O=C(CN1C(=O)CCC1)NC2=C(C=CC=C2C)C,inactive
+CC1CC(OC(O1)C)OC(=O)C,inactive
+ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl,inactive
+O=C(COC1=C(Cl)C=C(Cl)C=C1)OCC(CC)CCCC,inactive
+O=C(CC(/C=C/C2=CC=C(O)C(OC)=C2)=O)/C=C/C1=CC=C(O)C(OC)=C1,inactive
+O[C@H]1[C@@H](NC(CO)CO)C[C@](O)(CO)[C@@H](O)[C@@H]1O,inactive
+OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO,inactive
+O[C@H]([C@@H]2O)[C@@H](O[C@@H]2CO)N1C(N=CN=C3NC)=C3N=C1,inactive
+C=CC1=CC=C(C=C1)C,inactive
+Clc1c([N+]([O-])=O)c(Cl)c(Cl)c(OC)c1Cl,inactive
+ClC1=C(C=CC(=C1)Cl)OCC(=O)OCCCC,inactive
+NC(=O)C1=CC=CN=C1,inactive
+ClC1=C(C=CC(=C1)N)C,inactive
+O=C(O)COC1=C(C)C=C(Cl)C=C1,inactive
+C[C@@H]3O[C@]1(CS3)C2CCN(CC2)C1.C[C@@H]6O[C@]4(CS6)C5CCN(CC5)C4.O.Cl.Cl,inactive
+CS(=O)(=O)OCCCNCCCOS(C)(=O)=O.[H]Cl,inactive
+FC(F)(Cl)Cl,inactive
+ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N,inactive
+O=P(OC2=CC=C(C)C=C2)(OC3=CC=C(C)C=C3)OC1=CC=C(C)C=C1,inactive
+ClC1=C(Cl)C=CC([C@H]2C3=C(C=CC=C3)[C@@H](NC)CC2)=C1.Cl,inactive
+C(C(=O)[O-])(O[Ti](OC(C(=O)[O-])=O)=O)=O.[K+].[K+],inactive
+C1(=C(C=CC(=C1)[C@H](CN[C@@H](CCC2=CC=CC=C2)C)O)O)C(N)=O.[H]Cl,inactive
+CN(CCC2)[C@@H]2[C@]1=CN=CC=C1,inactive
+O=C(C1=C(C=CC=C1)C(=O)OCC=C)OCC=C,inactive
+[Na+].[O-]Cl=O,inactive
+N(=C(C=1)C)N(C(C)C)C=1OC(=O)N(C)C,inactive
+C1([C@H](CNC)O)(=CC(=CC=C1)O).[H]Cl,inactive
+O=C(C2=CC=CC=C2)S\C(CCOC(C3=CC=CC=C3)=O)=C(C)/N(C=O)CC1=CN=C(C)N=C1N.Cl,inactive
+ClCl,inactive
+O=C(C1=CC=CC=C1)CCl,inactive
+ClC1=CC=CC=C1C=C(C#N)C#N,inactive
+O=C(C1=CC=CC=C1)OOC(=O)C2=CC=CC=C2,inactive
+CC(C)(CO)CCCCCCC(C)(C)CO,inactive
+O=C(O[C@H](CC)C(/C=C(C)/C=C/C4=O)CO[C@H](O[C@H](C)[C@H]2O)[C@H](OC)[C@@H]2OC)C[C@@H](O)[C@H](C)[C@H]([C@@H](CC=O)C[C@H]4C)O[C@H]1[C@H](O)[C@@H](N(C)C)[C@H](O[C@H](O[C@@H](C)[C@@H]3O)C[C@@]3(C)O)[C@@H](C)O1.OC(C)C(O)=O,inactive
+C[N+](CCCCCCCCCCCC)(C)[O-],inactive
+O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2,inactive
+O=C(O)CC[C@@H](C)[C@]3([H])[C@](CC2)(C)[C@](CC3)([H])[C@@](CC4)([H])[C@@]2([H])[C@]1(C)[C@@]4([H])C[C@H](O)CC1,inactive
+O=C(O)\C=C/C(O)=O.O=C(NC3CC(N4C)CCC4C3)C1=C2C(CC(C)(C)O2)=CC(Cl)=C1,inactive
+ClC1=C(C=CC(=C1)Cl)O,inactive
+C/C=C/C1=CC2=C(C=C1)OCO2,inactive
+O=C(NN)OC,inactive
+ClC4=C(C=CC=C4)C2=NC(C)C1=NN=C(C)N1C3=C2C=C(CCC5=CC=C(CC(C)C)C=C5)S3,inactive
+C1(C=CC=CN=1)CCl.Cl,inactive
+C1(=CC=C2C(=C1)N(C(\N=C/2C3=CC=CC=C3)=O)C(C)C)C,inactive
+O=C(O[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)C2=O)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@H](C)[C@H]([C@@](O)(C)C[C@H]2C)O[C@H]1[C@H](O)[C@@H]([N@H+](C)C)C[C@@H](C)O1.[O-]C(CCCCCCCCCCCCCCCCC)=O,inactive
+P,inactive
+CC(C)NCC(O)COC1(=CC=C(C=C1)CC(=O)N).[H]Cl,inactive
+O=C(O)Cc1ccc(cc1)NC(C)=O,inactive
+S=C(N(C)C)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C,inactive
+O=C(O[C@@H]1[C@@](O[C@@H](O[C@H](COC(C)=O)[C@H]2OC(C(C)C)=O)[C@H](OC(C(C)C)=O)[C@H]2OC(C(C)C)=O)(COC(C)=O)O[C@H](COC(C(C)C)=O)[C@H]1OC(C(C)C)=O)C(C)C,inactive
+CC3=CC=C(C=C3)\C(C2=CC=CC=N2)=C/CN1CCCC1.O.Cl,inactive
+C=C(F)F,inactive
+C=C/C=N/O,inactive
+FC(F)Cl,inactive
+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
+C\1=C/C(O[C@@H](C/C=C/C=C/C=C/C=C/[C@@H](C[C@@H]3O[C@](C[C@H](C[C@H]2O[C@H]/12)O)(C[C@@H]([C@H]3C(O)=O)O)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@@H]4O)N)O)C)C)=O,inactive
+ClC1=C(C=CC(=C1)Cl)OCC(=O)O,inactive
+O=C(N1)N(C2OCCC2)C=C(F)C1=O,inactive
+C=CC(OCC)OCC,inactive
+O=C(NC1=CC=CC(=C1)Cl)OC(C)C,inactive
+O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C,inactive
+ClC1=C(C=C(C=C1)Cl)OC(C(=O)O)C,inactive
+C1(=C(C=CC(=C1)CCNC)OC(C(C)C)=O)OC(C(C)C)=O.[H]Cl,inactive
+CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C,inactive
+CC([N+](=O)[O-])C,inactive
+C/C=C/C1=CC=C(C=C1)OC,inactive
+C=CCCl,inactive
+C1(=CC(=CC=C1N)N).[H]Cl.[H]Cl,inactive
+O=S(C1=CC=C2C(C=CC(O)=C2\N=N/C3=CC=C(S(=O)([O-])=O)C=C3)=C1)([O-])=O.[Na+].[Na+],inactive
+CC1=CC=CC=C1OCC(O)CNCCN2/C=C(/C)C(=O)NC2=O.[H]Cl,inactive
+O=C(N(CCCC)CC)SCCC,inactive
+ClC1=CC2=C(C=C1)OC3=C(C=CC(=C3)Cl)O2,inactive
+O=[C@]([C@@H]1C[C@@H](O)CN1N=O)O,inactive
+Cl[Mg]Cl.O.O.O.O.O.O,inactive
+C1(=CC=C(N)C=C1)OC.[H]Cl,inactive
+ClC1=NC(=NC(=N1)NC(C)C)NC(C)C,inactive
+[Na+].CN(C)c1ccc(/N=N/S([O-])(=O)=O)cc1,inactive
+O=[N+](C1=CC(=C(C=C1)N)N)[O-],inactive
+ClC(=C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC,inactive
+CC1=CC=CC2=CC=CN=C12,inactive
+O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-],inactive
+O=[N+](C1=C2C(=CC=C1)C=CC=C2)[O-],inactive
+OC(CN(C1=CC=C(N=N1)NN)C)C.Cl.Cl,inactive
+O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-],inactive
+O=C(O[C@@H]2C[C@@H](CC3)N(C)[C@H]3C2)C(CO)C1=CC=CC=C1,inactive
+O[C@@H]1C2[C@@]34C5=C(C=CC(=C5O2)OC)CC(C3C=C1)N(C)CC4,inactive
+O=C(OC)C1=C(C)NC(C)=C(C(OCCC3=CC=C(N4CCN(C(C6=CC=CC=C6)C5=CC=CC=C5)CC4)C=C3)=O)C1C2=CC([N+]([O-])=O)=CC=C2.Cl.Cl,inactive
+O[C@@H]8[C@@H](O)[C@@H]1O[C@H](CO)[C@H]8O[C@H]7O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O1)[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O)[C,inactive
+[Na+].[O-]S(=O)(=O)c4ccc(c1c3cc(C)c(cc3[o+]c2cc(c(C)cc12)N(CC)CC)N(CC)CC)c(c4)S([O-])(=O)=O,inactive
+O[As](O)(C)=O,inactive
+C1(C(COCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCO)OC(OCCO)CC1OCCO,inactive
+O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,inactive
+C([O-])(=O)CN(CC(=O)O)CCN(CC([O-])=O)CC([O-])=O.[Na+].[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H],inactive
+O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O,inactive
+OC1=CC=C(C=C1)C2=CC=CC=C2,inactive
+CC(OC1=CC=C(C=C1)NC2=CC=CC=C2)C,inactive
+O[C@H]1[C@H](OC[C@H]2O[C@@H](OC(/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)=O)=O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,inactive
+ClC1=NC(=NC(=N1)NCC)NCC,inactive
+C1(C(=CC=C(C=1)NC(C(C)=C)=O)Cl)Cl,inactive
+ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl,inactive
+ClC1=CC(=CC=C1OCC(=O)OC(C)C)Cl,inactive
+O=C(C)NCCSP(=S)(OC)OC,inactive
+C1(=N\CCN/1)C(C)OC2C(=CC=CC=2Cl)Cl.[H]Cl,inactive
+N(N(CC(F)(F)F)CC(F)(F)F)=O,inactive
+O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N,inactive
+ClC1=CC(=C(C=C1SC2=CC=C(C=C2)Cl)Cl)Cl,inactive
+O=S([N-]C1=O)(OC(C)=C1)=O.[K+],inactive
+ClC1=CC(Cl)=C(/N=N/C(C(=O)NC2=C(C=C(C3=CC(C)=C(NC(=O)C(/N=N/C4=C(Cl)C=C(Cl)C=C4)C(=O)C)C=C3)C=C2)C)C(=O)C)C=C1,inactive
+O=C(C(=NOC(=O)NC)SC)N(C)C,inactive
+O=C(C(=C)C)OC,inactive
+C(C\C=C/CCCCCCCC)CCCCCC(=O)[O-].[Na+],inactive
+O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC,inactive
+ClC1=CC(=C(C=C1C2=C(C=C(C(=C2)Cl)N)Cl)Cl)N,inactive
+OC1=C(C=C(C=C1C(C)(C)C)C)CC2=CC(=CC(=C2O)C(C)(C)C)C,inactive
+O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1,inactive
+O=C(C(C1=CC=CC=C1)(C2=CC=CC=C2)CC(N(C)C)C)CC.[H]Cl,inactive
+O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC,inactive
+O=C(C(O)(C2=CC=CC=C2)C1CCCCC1)OC(C)(C)C#CCN(CC)CC.O.Cl,inactive
+O=C([O-])C(NN1C2=CC=C(S(=O)([O-])=O)C=C2)=C(/N=N/C3=CC=C(S(=O)([O-])=O)C=C3)C1=O.[Na+].[Na+].[Na+],inactive
+O=[N+](C1=CC2=CC=CN=C2C=C1)[O-],inactive
+C12C(=C(C=CC=1NC(C)=O)S(=O)(=O)[O-])C=C(C(=C2O)/N=N/C3=C4C(=C(C=C3)/N=N\C5=CC=C(C=C5)S(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],inactive
+C1(=C2C(=CC=C1N)C=CC=C2)S(=O)(O)=O,inactive
+[Cl-].[Ba+2].[Cl-].O.O,inactive
+O=C(C1=CC(=C(C(=C1)O)O)O)OCCC,inactive
+CC1=CC2=CC=CN=C2C=C1,inactive
+NC(=O)NCCCC,inactive
+O=[N+]([O-])[O-].[Na+],inactive
+O=C([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N)OC,inactive
+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,inactive
+O=C([O-])C(C(/C(CC([O-])=O)=C([C@@H](CCC([O-])=O)[C@@H]5C)\N=C5/C=C4\[N-]\C(C(C=C)=C4C)=C3)=N2)=C(C)/C2=C/C1=C(CC)C(C)=C/3[N-]1.[Na+].[Na+].[Na+].[Cu+2],inactive
+C1(=C(C=CC=C1N)N).[H]Cl.[H]Cl,inactive
+C1(=C2/C(C3=CC(S(=O)(=O)[O-])=CC=C3N2)=O)/C(C4=CC(S(=O)(=O)[O-])=CC=C4N1)=O.[Na+].[Na+],inactive
+O=[N+](CCC)[O-],inactive
+O=[W](=O)([O-])[O-].[Na+].[Na+],inactive
+C1(=C(C)C2OC(CCC=2C(=C1OC(=O)C)C)(CCCC(CCCC(CCCC(C)C)C)C)C)C,inactive
diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv
new file mode 100644
index 0000000..333d7a6
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv
@@ -0,0 +1,1113 @@
+STRUCTURE_SMILES,ActivityOutcome_CPDBAS_MultiCellCall
+NN,active
+C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl,active
+O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C,active
+N(NCCCC)CCCC.Cl.Cl,active
+N#[N+]C1=CC=CC=C1.O=S([O-])(O)=O,active
+O=NN(CC=C1)CC1,active
+N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,active
+CC(=C)C=C,active
+NNC1=CC=CC=C1.[H]Cl,active
+N(N)(CCCC)C=O,active
+N(NCC=C)CC=C.[H]Cl.[H]Cl,active
+N(NC)C.[H]Cl.[H]Cl,active
+O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H],active
+N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,active
+N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+],active
+[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,active
+N1=CC=CC=C1,active
+[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,active
+N1=C(N=C(N(CO)CO)N=C1N(CO)CO)N(CO)CO,active
+N=C(N(CC)N=O)N[N+]([O-])=O,active
+O=[N+](C1=CC(=C(C=C1)C)N)[O-],active
+N#CN(CC)N=O,active
+NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,active
+N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1,active
+N=C(N(N=O)C)N[N+](=O)[O-],active
+N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2,active
+N(C1=CC=CC=C1)NC2=CC=CC=C2,active
+N(C(=O)N)(N=O)CC(=O)O,active
+N(CC(C)O)(CC=C)N=O,active
+C(NN)(N)=O.Cl,active
+S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2],active
+NC1=CC=C(C2=CC=C(N)C=C2)C=C1,active
+O=C1N(CCC1)C,active
+F/C(F)=C(\F)F,active
+CCCCOCCO,active
+FCCl,active
+FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1,active
+N(CCN(C)C)(C)N=O,active
+N(CCCCO)(CCCC)N=O,active
+N(CCCCCCCCCCCCCC)(C)N=O,active
+N(N)(CC)C=O,active
+N(N(CCCO)C)=O,active
+C1(=CC=C(Cl)C=C1)N.[H]Cl,active
+N(CC(CO)O)(CC(O)C)N=O,active
+N(CC(CO)O)(CC(C)=O)N=O,active
+N(CC(CO)O)(C)N=O,active
+O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],active
+N(CCCC(F)(F)F)(CCCC(F)(F)F)N=O,active
+N(CC=C)(CCO)N=O,active
+[O-]\[N+](CC)=N/C,active
+NC1=CC=C(C=C1)C2=CC=CC=C2,active
+NC1=CC=C(C=C1)C2=CC=C(C=C2)F,active
+NC1=CC=CC(C)=C1.[H]Cl,active
+NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,active
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl,active
+NC1=CC(S(=O)([O-])=O)=CC2=C1C(O[Cu]OC4=C(C=CC(C5=CC(O[Cu]OC7=C(C(S(=O)([O-])=O)=CC8=C7C(N)=CC(S(=O)([O-])=O)=C8)\N=N6)=C/6C=C5)=C4)\N=N3)=C/3C(S(=O)([O-])=O)=C2.[Na+].[Na+].[Na+].[Na+],active
+NC1=CC(=CC=C1C)Cl,active
+NC1=C5C(C=C(S(=O)([O-])=O)C(/N=N/C6=CC=CC=C6)=C5O)=CC(S(=O)([O-])=O)=C1/N=N/C2=CC=C(C3=CC=C(/N=N/C4=C(N)C=C(N)C=C4)C=C3)C=C2.[Na+].[Na+],active
+BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,active
+NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,active
+NC1=CC=C(/C=C/C2=CC(OC)=CC=C2OC)C=C1,active
+C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl,active
+NC1C=CC2=C(N=1)NC3=CC=CC=C23,active
+NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1,active
+NC3=CC1=C(C=C3)OC2=C1C=CC=C2,active
+NC2=NC(C3=CC=CC=C3)=C(CCOCC)C1=NC=NN12,active
+O=NN(C)CCOS(C1=CC=C(C)C=C1)(=O)=O,active
+[O-][N+](C2=CC=C(O2)C1=CSC(NN(C)C)=N1)=O,active
+NC1=CC2=C(C=CC=C2)C=C1,active
+NC1=CC=CC=C1[H]Cl,active
+O=S(\N=C(NCCSCC2=CC=C(CNC)O2)/NCC(C1=CC=C(O)C=C1)O)(C)=O,active
+NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,active
+NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,active
+NC(=O)NNC1=CC=CC=C1,active
+O=[N+](C1=CC=CC2=CC=CN=C12)[O-],active
+NC(=O)N(CC=C)N=O,active
+NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12,active
+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=C(C=C5)N(C)C.[Na+],active
+NC(=O)OC=C,active
+N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O,active
+N1(C(=CN=C1C)[N+](=O)[O-])CCO,active
+O(C)c1cc(CC=C)ccc1OC,active
+CCBr,active
+NC(=O)C=C,active
+N/1C(N(\C=C\1)C)=S,active
+CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C,active
+NC1=C(C=CC(=C1)N)Cl,active
+NC1=C(C=CC(=C1)N)C,active
+NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,active
+NC1=C2C(=CC=C1)C(=CC=C2)N,active
+NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,active
+NC1=C(C=C(C=C1Cl)Cl)Cl,active
+O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.[Mg+2],active
+NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,active
+NC1=C(C=CC(=C1)Cl)N,active
+Cl\C=C\CCl,active
+NC1=C(C=C(C=C1Cl)N)Cl,active
+ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N,active
+ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N,active
+O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,active
+ClC1=C(C=CC=C1)[N+](=O)[O-],active
+[H][C@]12N(CC=C2COC([C@@](O)(C(O)(C)C)[C@H](C)OC)=O)CC[C@@H]1OC(\C(C)=C/C)=O,active
+ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],active
+ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl,active
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
+ClC#CCl,active
+ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,active
+CCN(CC)N=O,active
+OCC1CO1,active
+ClC1C(C(C(Cl)C(C1Cl)Cl)Cl)Cl,active
+O=C(N(CCCCC)N=O)OCC,active
+ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1,active
+C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
+ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,active
+ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12,active
+ClC1=CC=C(C=C1)Cl,active
+ClC1=C(Cl)C(Cl)=CC2=C1OC3=C(C=C(Cl)C(Cl)=C3Cl)O2,active
+O=NN(CCCCCC1)CCCCCC1,active
+C1(C(=CC=C(C=1)C)C)N.[H]Cl,active
+ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,active
+ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,active
+BrC(Br)Br,active
+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,active
+NC1=C(C=C2C3=C(C=CC=C3)OC2=C1)OC,active
+ClC(C(=O)O)(Cl)Cl,active
+ClC(=CCl)Cl,active
+C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23,active
+C1CCCO1,active
+O=[N+](C1=CC=C(C=C1)Cl)[O-],active
+Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,active
+Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,active
+Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,active
+ClC(Cl)(Cl)Cl,active
+CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C,active
+ClC(CC(Cl)C(Cl)CCC(Cl)CC)C(Cl)C(Cl)CCl,active
+ClC/C=C/CCl,active
+ClC(Cl)C(F)(F)F,active
+ClC(Cl)Br,active
+ClC(C(Cl)(Cl)Cl)(Cl)Cl,active
+NC(=O)OCC,active
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,active
+CCCC1=CC2=C(C=C1)OCO2,active
+C1=CC=CC=C1,active
+ClC(C(Cl)Cl)(Cl)Cl,active
+O=NN1CCCCCCC1,active
+CN(N=O)C1=CC=C(C=C1)C=CC2=C3C=CC=CC3=NC=C2,active
+CN(N=O)C(=O)NCCC[C@H](N)C(O)=O,active
+C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC,active
+CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,active
+CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O,active
+CN(CCCCCCCCCCC)N=O,active
+CN(CC)N=O,active
+CN(CC(C)=O)N=O,active
+CN(N=O)C,active
+C1N(C(OC1)=O)N=O,active
+CN(CCO)N=O,active
+COC2=CC=C(C=C2)CN(CCN(C)C)C1=NC=CC=C1.OC(\C=C/C(O)=O)=O,active
+COC1C=C(C=CC=1C2NC3=CN=CC=C3N=2)S(C)=O,active
+O=C1NC(=O)NC=C1,active
+C=CC1=CC=CC=C1,active
+CS(=O)(=O)OC,active
+O=C1C(=CNC(=O)N1)F,active
+CNN,active
+CN1N(C2=CC=CC=C2)C(=O)C=C1C,active
+CN1CC[C@H]2OC(=O)C3(C[C@@H](C)[C@@](C)(O)C(=O)OC\C(=C\C1)C2=O)O[C@@H]3C,active
+COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,active
+COC1=C(O)C=CC(=C1)C=NNC(=O)C2=CC=NC=C2,active
+COC1=C(C=CC=C1)[N+](=O)[O-],active
+ClCC1=CC=CC=C1,active
+ClCC(Cl)CCl,active
+Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2,active
+ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,active
+ClCCl,active
+N(CC(CO)O)(CC=C)N=O,active
+ClC2=C(C=CC=C2Cl)C1=C(Cl)C=C(Cl)C=C1,active
+ClC2=C(C=CC(Cl)=C2Cl)C1=C(Cl)C(Cl)=CC=C1,active
+O=C(N(C)C)Cl,active
+ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,active
+ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,active
+O=C(NCO)C=C,active
+CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2,active
+CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,active
+NC(=O)N(CC)N=O,active
+CN(C1=CC=CC=C1)N=O,active
+ClC(C(Cl)Cl)Cl,active
+CN(C)N,active
+ClCCN[P]1(=O)OCCCN1CCCl,active
+ClCCN(CCCl)C1=CC=C(CC(OC3=CC=C(C4=C3)[C@]2([H])[C@](CC4)([H])[C@@](CC[C@@H]5OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)([H])[C@]5(C)CC2)=O)C=C1,active
+ClCCN(CCCl)[P]1(=O)NCCCO1,active
+CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,active
+CN(C(=O)N)N=O,active
+ClCOCCl,active
+SC1=NC2=C(C=CC=C2)S1,active
+O=NN1CCCCC1,active
+O=[N+](C1=CC2=C(C=C1)NC=N2)[O-],active
+O=NN1CCC(=O)NC1=O,active
+O=NN1CCOCC1,active
+CN[N+](=O)[O-],active
+O=NN1CCCCCC1,active
+O=C4C=C2[C@@](CC4)([H])[C@]1([H])[C@](CC2)([H])[C@@](CC3)([H])[C@@](CC1)(C)[C@]3(OC(C)=O)C#C,active
+O=NN(CCCC)CCCC,active
+O=NN(CCC)CCC,active
+O=NN(CCO)CCO,active
+S=C(N1CCOCC1)SN1CCOCC1,active
+O=NN(CCN(C)C)C(=O)[NH2+]CC.[O-]N=O,active
+Cl.CCCCNN,active
+NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C.[H]Cl,active
+O=P(OCCCl)(OCCCl)OCCCl,active
+O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N,active
+OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC,active
+ClC(Cl)Cl,active
+O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,active
+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,active
+O=NN1CCSCC1,active
+O=NN1CCN(N=O)CC1,active
+ClC(CCl)(Cl)Cl,active
+O=P(OC=C(Cl)Cl)(OC)OC,active
+O=P(H)(OC)OC,active
+O=C1OC2=C(C=CC=C2)CC1,active
+O=C1OC2=C(C=CC=C2)C=C1,active
+O=CC1=CC=CO1,active
+OC1=C(C=CC(=C1)/C=C/C(=O)O)O,active
+O=C3C[C@@H]4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](C)(O)CC[C@@H]12)[C@@]4(C)C\C3=C\O,active
+O=C1N2CC3=CC=CC=C3C(=O)N2CC4C=CC=CC1=4,active
+O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,active
+O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3,active
+O=C1OC(O)C(C(Cl)Cl)=C1Cl,active
+[K+].[I-],active
+O=C1NC(=S)NC=C1,active
+NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl,active
+O=NN(C)CCCCCCCCCCCC,active
+O=NN(C)C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,active
+O=NN(CC(C)O)CC(C)O,active
+O=NN(CC(=O)C)CC(=O)C,active
+O=NN(C1=CC=CC=C1)C2=CC=CC=C2,active
+C=C(Cl)C=C,active
+O=CC1=CC=CC=C1,active
+C1=C(CO)OC=C1,active
+C1(N=C(SC=1)NN)C2=CC=C(C=C2)N,active
+O=N[O-].[Na+],active
+O=CNNC=O,active
+[O-][N+](C2=CC=C(O2)C1=CSC=N1)=O,active
+OCC(CO)(CBr)CBr,active
+CC=NN(C)C=O,active
+O=C(OCC)C=C,active
+OCCBr,active
+ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N,active
+OC1=C(C=CC(=C1)C)O,active
+BrC2=C(C=C(Br)C(Br)=C2)C1=C(Br)C=C(Br)C(Br)=C1,active
+OC1=C(C=C(C=C1Cl)Cl)Cl,active
+OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,active
+OC1=CC=C(C=C1C(C)(C)C)OC,active
+OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O,active
+O=NN(CCN1)CC1,active
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,active
+O(CC1(C)C)C1=O,active
+S=P(N1CC1)(N1CC1)N1CC1,active
+ClCOC,active
+S=C(NCC)NCC,active
+CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,active
+O=C(/C=C(C(C1=CC=C(C=C1)OC)=O)/Br)[O-].[Na+],active
+OCCN(CCO)CCO,active
+P(=O)(OC)(OC)N1CCOCC1,active
+C[N+](=NC)[O-],active
+OS(=O)(=O)O.NN,active
+OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-],active
+N(CCCCCCCCCC)(C)N=O,active
+OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(O)=O)c(c1)c2ccccc2,active
+OC(=O)CN(CC(=O)O)CC(=O)O,active
+OC(=O)CCCCCCCCCCN,active
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,active
+[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,active
+Br(=O)(=O)[O-].[K+],active
+O(C1=CC=CC=C1)CC2CO2,active
+C1CO1,active
+O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N,active
+NNCCC.[H]Cl,active
+OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,active
+OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,active
+OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC,active
+BrCCBr,active
+N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,active
+CCC1=CC=CC=C1,active
+C1(/N=N/C2=CC=CC=C2)=CC=CC=C1,active
+O=C(CCC(=O)O)NN(C)C,active
+COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,active
+COC1=CC=C(C=C1)O,active
+S=C(N(CC)CC)SCC(=C)Cl,active
+ClC(C1=CC=CC=C1)(Cl)Cl,active
+O=[N+](OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[O-],active
+N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,active
+NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,active
+O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC,active
+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],active
+O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],active
+N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,active
+OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,active
+O=NN1CCCC1,active
+O=[N+](C1=CC=C2C3=C4C(=CC=C13)C=CC=C4C=C2)[O-],active
+O=C(C1=CC=CC=C1)NN,active
+O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,active
+COC1=CC(=C(C=C1)N)C,active
+O=C(C1=CC=NC=C1)NN,active
+O=C(C1=CC=CN=C1)NN,active
+[Se]=S,active
+O=C1C=C(NC(=S)N1)CCC,active
+O=C(C)NCC1=NC(=NO1)C2=CC=C(O2)[N+]([O-])=O,active
+O=C(C)NC3=CC=C(C2=C3)C1=C(C2=O)C=CC=C1,active
+[O-]\[N+](C)=N/CC,active
+O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC,active
+O=C(C[C@@H]([C@@](O)=O)CC(O)=O)O[C@H]([C@@H](C)CCCC)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@@H](N)C)OC(C[C@@H]([C@@](O)=O)CC(O)=O)=O,active
+N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O,active
+N1C=CC=C(C=1)C2N(N=O)CCC2,active
+O[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)[C@@H]1OC/N=[N+](C)\[O-],active
+C=CCNN.[H]Cl,active
+[O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O,active
+N(N1CCCCC1C2=CC=CN=C2)=O,active
+NN(CCCC)CCCC,active
+NN(C=O)CCC,active
+O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O,active
+O=S1(=O)CCCO1,active
+NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O,active
+O=[N+]([O-])C3=CC=C(O3)/C=N/N1C(O[C@@H](CN2CCOCC2)C1)=O.Cl,active
+O=[N+](C1=CC=CC=C1)[O-],active
+C1(CN(N=O)CC(O1)C)C,active
+Cl.CC(=O)O[C@@H](CC)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2,active
+O=[N+](C1=CC(=C(C=C1)OC)N)[O-],active
+OC(=O)C(Cl)Cl,active
+O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC,active
+O=C(N(CCO)N=O)NCC,active
+O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,active
+ClCC1CO1,active
+C1CN1,active
+BrC(CCl)CBr,active
+O=NN(CCN1N=O)CCC1,active
+O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C,active
+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,active
+O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N,active
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],active
+O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N,active
+OC(COC(C)(C)C)C,active
+O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O,active
+O=C(O[C@@H]1CC[N+]2([O-])[C@@]([H])1C3=CC2)\C(C[C@@H](C)[C@](O)(CO)C(OC3)=O)=C([H])/C,active
+O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1,active
+O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1,active
+O=C(OC)C1=CCCN(C)C1.[H]Cl,active
+OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2,active
+O=C1C23C4C5C6(C(=O)C7=C(O)C(C)=CC(=C7C(C6=C(C2C5O)O)=O)O)C(C4O)C(=C3C(=O)C8=C1C(O)=C(C)C=C8O)O,active
+O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N,active
+O=C1N(C=C)CCC1,active
+O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl,active
+O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl,active
+O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC,active
+O=C(N(CCCC)N=O)N,active
+O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O,active
+O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O,active
+O=C1C2=C(C=CC=C2C(=O)C3=C1C=CC=C3)O,active
+O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC,active
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,active
+O=C(N(CC)N=O)OCC,active
+O=C(N(CC(C)O)N=O)NCCCl,active
+O=C(N(CC)N=O)NCCO,active
+O=C(N(CCCC)N=O)NCCCC,active
+O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC,active
+OC1=CC2=C(C=C1)OCO2,active
+O=C(CC(C)C)OCC=C,active
+[O-]\[N+](CC)=N/CC,active
+NC(CCSCC)C(=O)O,active
+O=C(N(C)C)NC1=CC=C(C=C1)Cl,active
+ClC2=C(C=CC(Cl)=C2Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1,active
+O=C(NC2=C1C=C(C3=NNC(CC3)=O)C=C2)C1(C)C,active
+O=C(NC2=C(Cl)C=NC=C2Cl)C1=CC(OC3CCCC3)=C(OC)C=C1,active
+O=C1C=CC(=O)C=C1,active
+CC1=NC=CN1,active
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,active
+S=C1NCCN1,active
+O=C(N(CCO)N=O)N,active
+O=C(N(CCCO)N=O)N,active
+O=C(N(CCCCCC)N=O)N,active
+O=C(N)C1=C(N=CN1)/N=N/N(C)C,active
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,active
+O=C(N(CCO)N=O)NCCCl,active
+CC1SC(SC(N1N=O)C)C,active
+[O-][N+](=O)C1=CC=C(O1)C=NN2CCNC2=O,active
+C1=C(C(=CC(=C1N)C)C)C.[H]Cl,active
+C1=C2C(=CC=C1)C=CC=C2,active
+C1=C(C=CC=C1OCC2CO2)OCC3CO3,active
+OC1=C(C=CC=C1)O,active
+C1(NNC(C)=O)=CC=CC=C1,active
+C(C1C=CC=CC=1)(=O)N(N=O)C,active
+O=C=NC1=CC(N=C=O)=CC=C1C,active
+CC(=S)N,active
+C1=COC=C1,active
+C1=CC=CC=C1C(COC(N)=O)COC(N)=O,active
+ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl,active
+C1=COC2=C1C=CC=C2,active
+C1=CC=CC(=C1)CCN(C)N=O,active
+C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,active
+N(NC(C)=O)C1=CC=C(C=C1)CO,active
+NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1,active
+C1=CC=C2C(=C1)N=C(N=C2N(CCO)CCO)C3=CC=C(S3)[N+]([O-])=O,active
+C1(N=CNN=1)N,active
+C1(=CC=C(N)C=C1)C.[H]Cl,active
+C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N,active
+C1(=CC=CC=C1)CCNN.S(O)(O)(=O)=O,active
+C1(=CC=C(NN)C=C1)C(O)=O.[H]Cl,active
+C1(=CC=C(C=C1)O)NC(C)=O,active
+O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-],active
+C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,active
+C1(=CC(=NC(=N1)C2=CC=C(O2)[N+]([O-])=O)C)C,active
+C1(=CC(=CC(=C1N)C)C)C.[H]Cl,active
+O=[Mo](=O)=O,active
+[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+],active
+O=NN(C(=O)N)CCC,active
+CC(OC)(C)C,active
+C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+],active
+ClC1=NC(=NC(=N1)NC(C)C)NCC,active
+C1(=CC=CN=C1)CCl.[H]Cl,active
+C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl,active
+O=C(O[C@@H]5CC([C@@](CC5)(C)[C@]([H])3CC4)=CC[C@@]3([H])[C@@]2([H])[C@@]4(C)[C@]([C@H](C)CCCC(C)C)([H])CC2)CC1=CC=C(N(CCCl)CCCl)C=C1,active
+CC(=O)NC1=CC=C(C=C1)OCC,active
+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,active
+CC(=O)O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3,active
+CC(=O)NN,active
+CC(=O)N,active
+CC(=C)CCl,active
+N(NC(C)=O)C(C1=CC=NC=C1)=O,active
+OC1=CC=C(C=C1)O,active
+CC(C)(C)O,active
+CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,active
+ClC(CCl)Cl,active
+CC(C)C(O)(C(C)O)C(=O)OC\C1=C\CN2CC[C@@H](OC(=O)C(\C)=C\C)[C@@H]12,active
+C1(NS(=O)(=O)[O-])CCCCC1.[Na+],active
+[O-][N+](C)=O,active
+N(C(=O)N)(N=O)CC(C)=O,active
+CC(=O)OCC1=CC=CC=C1,active
+CC(=O)OC=C,active
+N(CC(C)=O)(CC=C)N=O,active
+ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,active
+C12C3=C(C=CC=C3)NC1=CC=CC=2,active
+CC(Cl)CCl,active
+C1C(C2=CC=CC=C2)O1,active
+OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,active
+C12C(=CC(=C(C=1O)/N=N/C3=C(C=C(C=C3)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S(=O)(=O)[O-])N)S(=O)(=O)[O-])OC)OC)S(=O)(=O)[O-])C=C(C=C2N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],active
+C12(C(=CC(=C(C=1/N=N/C3=C(C=C(C=C3)C)C)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+],active
+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,active
+C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2,active
+O=NN(CCCCC)CCCCC,active
+C1N(COC1)N=O,active
+C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1,active
+C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2,active
+CC(O)CN(C)N=O,active
+ClC(C(C)=C2)=CC(S(=O)([O-])=O)=C2/N=N/C1=C3C(C=CC=C3)=CC=C1O.ClC(C(C)=C5)=CC(S(=O)([O-])=O)=C5/N=N/C4=C6C(C=CC=C6)=CC=C4O.[Ba+2],active
+C1C(OC(O1)C(C)I)CO,active
+C1COCCO1,active
+C1=CC=CC=C1C(O)C(N(C)N=O)C,active
+[O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,active
+CC(C)CC(=O)O[C@H]1C[C@]2(COC(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O[C@@H]2/C=C1/C)[C@]34CO3,active
+NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1,active
+[O-][N+](C1=CN=C(NC(NCC)=O)S1)=O,active
+[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,active
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,active
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,active
+[O-][N+](=O)N(C)C,active
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,active
+ClC(=C(Cl)Cl)Cl,active
+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,active
+Brc1c(c(Br)c(Br)c(Br)c1Br)c2c(Br)cc(Br)c(Br)c2Br,active
+O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O,active
+O=S(C1=C(/N=N/C2=CC=C(C3=CC=C(\N=N/C4=C(S(=O)([O-])=O)C=C5C(C(N)=CC(S(=O)([O-])=O)=C5)=C4O)C=C3)C=C2)C(O)=C(C(N)=CC(S(=O)([O-])=O)=C6)C6=C1)([O-])=O.[Na+].[Na+].[Na+].[Na+],active
+C1(=C(C=CC=C1)N)OC.[H]Cl,active
+OC(C=C)C1=CC=C2OCOC2=C1,active
+[O-]C12[C@@H](CC[N+](C)1CC=C2COC([C@](OC(C)=O)(C)[C@@H](C)\C=C3C=C)=O)OC/3=O,active
+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],active
+O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],active
+N(N)(CC=C)CC=C,active
+[Cl-].[Cd+2].[Cl-],active
+O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,active
+N(CC(F)(F)F)(CC)N=O,active
+O=[N+](C1=CN=C(S1)N)[O-],active
+[Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,active
+C1C(N(C(CN1N=O)C)C)C,active
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,active
+[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,active
+ClCCCl,active
+O=C(C(F)(F)F)NC1=CC3=C(C2=CC=CC=C2C3)C=C1,active
+[O-][N+](=O)c1ccc2c3ccccc3Cc2c1,active
+[Na+].[O-]C1=C(C=CC=C1)C2=CC=CC=C2,active
+[N+](=O)([O-])c1ccccc1C,active
+Cl[C@@]1(C(C)2C)C(Cl)(Cl)C(Cl)([C@](Cl)(C2=C)C1Cl)Cl,active
+[K+].C1(=CC=C2C(=N1)N(C=C(C2=O)C([O-])=O)C)/C=C/C3=CC=C(O3)[N+]([O-])=O,active
+[N+](=N/CCC)(/CCC)[O-],active
+[N+].C1(N(N=O)[O-])=CC=CC=C1,active
+NC(=O)OC,active
+C=CC=C,active
+C=CCl,active
+C=CCC1=CC=C2C(=C1)OCO2,active
+C=CC#N,active
+CC(CCl)OC(C)CCl,active
+C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,active
+CC1=CC(C)=C(/N=N/C2=C(C(S([O-])(=O)=O)=CC3=C2C=CC(S([O-])(=O)=O)=C3)O)C=C1C.[Na+].[Na+],active
+C=C(Cl)Cl,active
+C1(=C(C=CC(=C1)Cl)N)C.[H]Cl,active
+ClC2(Cl)C1(Cl)C(=C)C(CCl)(CCl)C2(Cl)C(Cl)C1Cl,active
+N(C)[N+].S(=O)(=O)([O-])O,active
+C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,active
+C1(=C(C(OCCCCCCC(C)C)=O)C=CC=C1)C(OCCCCCCC(C)C)=O,active
+C=CF,active
+C=CCN(CC=C)N=O,active
+O=C1CCO1,active
+C=O,active
+C\C(C)=C/Cl,active
+N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,active
+C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl,active
+C(CCCN(N=O)C)(O)C1C=NC=CC=1,active
+C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2,active
+O=C(C)CN(N=O)CCO,active
+O=C(N(CC(C)=O)N=O)NCCCl,active
+O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,active
+C(=C/C=O)\[O-].[Na+],active
+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+],active
+O=C(N(CC)N=O)NCC(=O)C,active
+Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,active
+O=C(N(CCCCC)N=O)N,active
+C1(NC(CN1N=O)=O)=O,active
+C(O)(=O)[O-].[K+],active
+O=C(C1=CC=CN=C1)CCCN(N=O)C,active
+C(CCl)(F)(F)F,active
+C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,active
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
+CC1=CC(=C(C=C1C)N)C,active
+C=CBr,active
+CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,active
+CC1=C(C=CC=C1)N=O,active
+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+],active
+C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5,active
+CC1CC(OC(O1)C)OC(=O)C,active
+Cl.Cl.Cl.Cc1ccc(cn1)C\C2=C\N/C(=N\C2=O)NCCSCc3ccc(CN(C)C)o3,active
+CC1=CC=CC(C)=C1,active
+CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,active
+CN(N)C=O,active
+CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C,active
+CC(CON=O)C,active
+CC(N(C1=CC=CC2=C1CC3=C2C=CC=C3)C(C)=O)=O,active
+CC/C(=C/CC)[N+](=O)[O-],active
+CCO,active
+CC1(CC(=CC(=O)C1)C)C,active
+CC/C(C2=CC=CC=C2)=C(C1=CC=CC=C1)/C(C=C3)=CC=C3OCCN(C)C.OC(C(CC(O)=O)(O)CC(O)=O)=O,active
+CC=O,active
+CCCCCNN.[H]Cl,active
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N),active
+O=C(N(CCC1=CC=CC=C1)N=O)N,active
+CCCCOP(=O)(OCCCC)OCCCC,active
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
+CCNN.[H]Cl,active
+N(CC(C)O)(CCO)N=O,active
+O=S(=O)([O-])[O-].[Cd+2],active
+CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)C)C)C)C,active
+CCOC(=O)N(C)N=O,active
+CC1CO1,active
+CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC,active
+NC1=CC(=CC=C1OC)C,active
+CC1=CC=CC=C1,active
+CCC(C)=NO,active
+CCC1CO1,active
+CCCCC/C=N/N(C=O)C,active
+CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl,active
+CCCC/C=N/N(C=O)C,active
+CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,active
+O=CNN,active
+O=C1C(O)=COC(CO)=C1,active
+CC(C/C=N/N(C=O)C)C,active
+CC(C1=C(C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])(C)C,active
+C(N)(=O)OC(C#C)(C1C=CC=CC=1)C2C=CC(=CC=2)Cl,active
+CS(=O)(=O)OC1=C(C=C(C=C1C(C)(C)C)[N+]([O-])=O)[N+](=O)[O-],inactive
+CC(C)(C)c1cc(O)ccc1O,inactive
+OC[P+](CO)(CO)CO.[O-]S([O-])(=O)=O.OC[P+](CO)(CO)CO,inactive
+NC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)N,inactive
+F[B-](F)(F)F.[Na+],inactive
+BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,inactive
+O=NN(C)C2=NC1=CC=C(Cl)C=C1C(C3=CC=CC=C3)=[N+]([O-])C2,inactive
+CCCCCl,inactive
+[Sn+2].[Cl-].[Cl-],inactive
+[Ti+2](C1=CC=CC1)C2(=CC=CC2).[Cl-].[Cl-],inactive
+C(CO)O,inactive
+ClC1=C(C=CC=C1)Cl,inactive
+NC(=S)NC1=CC=CC=C1,inactive
+Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C,inactive
+O=NN(CCC1)C(C1)C(=O)O,inactive
+N(C([S-])=S)(CC)CC.[S-]C(N(CC)CC)=S.[Cd+2],inactive
+O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,inactive
+C([S-])#N.[Na+],inactive
+O=CC=C(CCC=C(C)C)C,inactive
+O=CC(\Cl)=C(\Cl)C(O)=O,inactive
+O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,inactive
+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+],inactive
+O=C3[C@@]2(C)CC[C@]1([H])[C@](CC[C@H](OS(=O)(O)=O)C4)(C)C4=CC[C@]([H])1[C@@]([H])2CC3,inactive
+OC1=C(C=C(C=C1)CC=C)OC,inactive
+C([N+](C)(C)C)CCl.[Cl-],inactive
+O=NN(/C(=N\C#N)NCCSCC1=C(N=CN1)C)C,inactive
+O=C4[C@@]3(C)CC[C@]2([H])C1=CC=C(OS(=O)([O-])=O)C=C1CC=C2[C@@]([H])3CC4.[Na+],inactive
+CN(C)[C@@H]2/C=C\CC[C@@]2(c1ccccc1)C(=O)OCC.OC(=O)\C=C\C(O)=O,inactive
+O=CCCCC=O,inactive
+C([N+](C)(C)C)CO.[Cl-],inactive
+ClC1=C(OC(C)C(O)=O)C=CC(Cl)=C1,inactive
+O=C(C1=CC(=CC=C1O)/N=N/C2=CC=C(C=C2)C(=O)O)O,inactive
+N1(C2C(SC3=C1C=CC=C3)=CC=CC=2)CC(N(C)C)C.[H]Cl,inactive
+[O-][N+](C1=CC=CC(C2C(C(OC3CN(C(C5=CC=CC=C5)C4=CC=CC=C4)C3)=O)=C(NC(C)=C2C(OC(C)C)=O)N)=C1)=O,inactive
+[Na+].[Na+].S=C(NCCNC(=S)[S-])[S-],inactive
+O=S(=O)([O-])[O-].[V+2]=O,inactive
+ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
+ClC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],inactive
+O=S(=O)([O-])[O-].O.O.O.O.O.O.[Ni+2],inactive
+O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,inactive
+Cl.N#Cc1ccc(cc1)C3CCCc2cncn23,inactive
+O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2,inactive
+O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC,inactive
+O=S(=O)(C1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl,inactive
+[O-][N+](OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O)=O,inactive
+[N+].[O-],inactive
+O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+],inactive
+O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2,inactive
+CC(=O)[O-].[O-]C(=O)C.[Ba+2],inactive
+[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,inactive
+C1=C(C(=C(C=C1O)C)N(C)C)C,inactive
+O=C(C3)C(C(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)=C2)=C2O[C@@H]3[C@@]1=CC(OC)=C(OC)C=C1,inactive
+O=S(=O)(C1=CC(=C(C=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl,inactive
+[O-]S(S(=O)[O-])(=O)=O.[K+].[K+],inactive
+O=C1C[C@H](C\C=C1\C)C(C)=C,inactive
+O=NN1CCC[C@H]1[C@@](O)=O,inactive
+[O-]P(=O)=O.[Na+],inactive
+NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl,inactive
+CCN(CC)C(=O)C1=CC=CC(C)=C1,inactive
+O=P(OC(=C(C(=O)N(CC)CC)Cl)C)(OC)OC,inactive
+C12(=C(C=C(C=C1C=CC(=C2/N=N/C3=CC=CC=C3)O)S(=O)(=O)[O-])S(=O)(=O)[O-]).[Na+].[Na+],inactive
+ClC(C(C1=CC=C(C=C1)CC)C2=CC=C(C=C2)CC)Cl,inactive
+C1(=CC(=C2C(=C1)N=CC=C2)Br)Br,inactive
+NC1=CC=C(C=C1)N,inactive
+[O-][N+]1=CC=CC=C1C=C,inactive
+O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].Cl[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],inactive
+C(NC)CC(OC1=CC=C(C=C1)C(F)(F)F)C2=CC=CC=C2.[H]Cl,inactive
+O=C1C=CC(=O)NN1,inactive
+S=C(N(C)C)SSC(=S)N(C)C,inactive
+C(N)(N)=O,inactive
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl,inactive
+CC(C=NOC(=O)NC)(SC)C,inactive
+NC2=CC=C(C(OC)=C2)\N=N/C1=CC=CC=C1,inactive
+O=C(C)OC/C=C(C)/CC/C=C(C)/C,inactive
+O=C1C2=C(C=CC=C2)C(=O)C(=C1Cl)Cl,inactive
+OC(C(SC(Cl)=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=CC=C3)=O,inactive
+C(CCCCCCCC)CCCNC(N)=N.CC(=O)O,inactive
+O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3,inactive
+O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,inactive
+C=CCO,inactive
+OCC1=C(C(=C(C(=C1)/N=N/C2=C3C=CC=CC3=C(C=C2)S(=O)(=O)[O-])O)/N=N/C4=C5C=CC=CC5=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],inactive
+FC(C(OC(F)F)Cl)(F)F,inactive
+C(O)(=O)[O-].[Na+],inactive
+OCCN.O=C(C1=C(C=CC(=C1)Cl)O)NC2=CC=C(C=C2Cl)[N+](=O)[O-],inactive
+O=C(OC1=CC=CC=C1)OC2=CC=CC=C2,inactive
+O=C(OCC2=CC=CC(C3=CC=CC=C3)=C2C)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F,inactive
+O=C(OCC)C4=C(C=CC=C4)C(C(C=C(C)C(NCC)=C3)=C3O1)=C(C=C2C)C1=C/C2=N/CC.Cl,inactive
+C[C@H](C\C=C\C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C,inactive
+OC(COC1=CC=CC2=C1C=CC=C2)CNC(C)C.[H]Cl,inactive
+ClC1=C(C=C(C(=C1)Cl)Cl)OC(C(=O)O)C,inactive
+O[C@@H]1[C@@](O[C@@H](O[C@H](CO)[C@@H]2Cl)[C@H](O)[C@H]2O)(CCl)O[C@H](CCl)[C@H]1O,inactive
+COc3ccccc3N2CCN(CCCN\C1=C\C(=O)N(C)C(=O)N1C)CC2,inactive
+O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl,inactive
+C(S)(=S)N(C)C.N(C)C,inactive
+O=C1C(C(=O)OC(=C1)C)C(=O)C,inactive
+C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl,inactive
+O=C/C=C/C1=CC=CC=C1,inactive
+O=C(NCCCN(CC)CC)CN1N=CC(C3=CC=CC=C3)=C1C2=CC=CC=C2.O=C(O)/C([H])=C([H])/C(O)=O,inactive
+O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.Cl,inactive
+C1N2CN3CN(C2)CN1C3,inactive
+OC(C(C=CC=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=C(C)S3)=O,inactive
+C(C(F)(Cl)Cl)(F)(F)Cl,inactive
+O=C1NCCN1,inactive
+C(C(C)O)(O[Ca]OC(C(C)O)=O)=O,inactive
+[O-][N+](=O)C1=C(Cl)C(=C(Cl)C(=C1)[N+]([O-])=O)Cl,inactive
+O=C1N(C2=CC=CC=C2)N=C(C1)C,inactive
+O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,inactive
+ClCC(=O)C1=CC=C(NC(=O)C)C=C1,inactive
+O=C2C1=C(CCC2)C(OC[C@@H](O)CNC(C)(C)C)=CC=C1.Cl,inactive
+OC(=O)CCC(=O)OCC2(CCCC)C(=O)N(c1ccccc1)N(C2=O)c3ccccc3,inactive
+CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,inactive
+O=C2C1=C(N=CN2)N([C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)C=N1.[Na+].[Na+],inactive
+O=C(C1=CC=C(C=C1)C(=O)OC)OC,inactive
+O=C1OC(=O)CC1,inactive
+O=C([C@H](CO)[C@]2=CC=CC=C2)O[C@@H]1C[C@H](N4C)[C@@H](O3)[C@@H]3[C@@H]4C1.Br.O.O.O,inactive
+C(=O)(/C=C/C)OC1=C(C(CCCCCC)C)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O,inactive
+FC(C(F)Cl)(OC(F)F)F,inactive
+O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C,inactive
+C[N+](CCC(C1=CC=C(C=C1)Cl)C2=NC=CC=C2)C.C(\C(=C(/C(=O)[O-])[H])[H])(=O)O,inactive
+O=C1CCCCC1,inactive
+CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC,inactive
+CNC1=NC=NC2=C1N=CN2,inactive
+N1C2=C(C=CC=C2)N=N1,inactive
+O=C1C2=C(N=CN2C)N(C(=O)N1C)C,inactive
+O.[Na+].O.O.CCN(CC)C([S-])=S,inactive
+O=C(/C=C/C6=CC=C(O)C(OC)=C6)O[C@@H]4C(C)(C)[C@@]5([H])[C@]1(CC4)[C@]3([C@](CC5)([H])[C@]2(C)CC[C@@]([C@H](C)CC/C=C(C)\C)([H])[C@](C)2CC3)C1,inactive
+C(C1=CC=C(C=C1)O)(=O)OCCCC,inactive
+O=C1N(C2=CC=CC=C2)N(C(=C1N(C)C)C)C,inactive
+C1(=C(C=CC(=C1)N(CCO)CCO)NCCO)[N+]([O-])=O,inactive
+O=C1CCCO1,inactive
+O=C1CCCCCN1,inactive
+C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl,inactive
+C1(=C(/C=C/C2=C(S(=O)(=O)[O-])C=C(C=C2)N)C=CC(=C1)N)S(=O)(=O)[O-].[Na+].[Na+],inactive
+Cl.CC(C)(C)NCC(O)COc1cccc(C)c1C,inactive
+OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)/C=C\[C@]1(C)[C@H]4C(=O)C[C@@]23C,inactive
+Cl.CC3CCCC(C)N3CCCC(O)(c1ccccc1)c2ccccn2,inactive
+[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
+Cl.CC(C)(C)NCC(O)CO/C1=C/N(C)C(=O)c2ccccc12,inactive
+OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4[C@@H](O)C[C@]23C,inactive
+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.O=S(O)(O)=O,inactive
+Cl.O=P1(OCC(C)(C)CO1)C\4=C(/C)NC(/C)=C(/C(=O)OCCN(Cc2ccccc2)c3ccccc3)C/4c5cccc(c5)[N+]([O-])=O.CCO,inactive
+[As]21O[As]3O[As](O1)O[As](O2)O3,inactive
+OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1,inactive
+[Cd+2].[O-]C(C)=O.[O-]C(C)=O,inactive
+N1=C(SSC2=NC3=C(C=CC=C3)S2)SC4=C1C=CC=C4,inactive
+OCC1=CC=CC=C1,inactive
+O=S(=O)(C1=C(C=CC=C1)/C(=C2\C=C/C(=[N+](/CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)C=C2)C4=CC=C(C=C4)N(CC5=CC(=CC=C5)S(=O)(=O)[O-])CC)[O-].[Na+].[Na+],inactive
+[Fe+3].O=C([O-])CC(O)(CC(=O)[O-])C([O-])=O.O.O.O.O,inactive
+OC2=C1[C@@](C=C(C)CC3)([H])[C@]3([H])C(C)(C)OC1=CC(CCCCC)=C2,inactive
+OC1=CC(C2=NC(N(C(C)C)C3=C2C=CC(C)=C3)=O)=CC=C1,inactive
+Cl[O-].[Na+],inactive
+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,inactive
+CC2=CC1=CC=CC=C1C=C2,inactive
+OC1=C(C=CC(=C1)O)CCCCCC,inactive
+Cl/C2=C(\Cl)C3(Cl)C1C(Cl)OC(Cl)C1C2(Cl)C3(Cl)Cl,inactive
+OC1=CC(=CC=C1)O,inactive
+OC(=O)CC[N+](=O)[O-],inactive
+OC1=CC=CC2=CC=CN=C12,inactive
+OC1=CC=CC=C1,inactive
+Oc1ccc(C[C@](C)(N)C(O)=O)cc1O.OC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1.O.O.O,inactive
+O=C1C2=C(C=CC=C2)C(=O)O1,inactive
+O=[As](O)(O)[O-].[Na+],inactive
+OC1=CC=C(C=C1)OCC2=CC=CC=C2,inactive
+O=C1c2c(O)cc(C)cc2C(=O)c3cc(O)cc(O)c13,inactive
+O=[N+](CC)[O-],inactive
+Cl.Cl.[O-][N+](=O)c1cccc(c1)C/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)OCCN3CCN(CC3)C(c4ccccc4)c5ccccc5,inactive
+S=C1NC=NC2=C1N=CN2,inactive
+S=C=NC1=CC=CC=C1,inactive
+.[K+].[Cl-],inactive
+O=C(NC3=CC2=C(C=C3)C1=CC=C(NC(C)=O)C=C1C2)C,inactive
+S=C(S[Pb]SC(N(C)C)=S)N(C)C,inactive
+OC(=O)C1=C(C=CC=C1)OC(=O)C,inactive
+S=C(S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC)N(CC)CC,inactive
+.[Na+].[Cl-],inactive
+S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC,inactive
+S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC,inactive
+S1C=CC(=C1)CN(C2=NC=CC=C2)CCN(C)C,inactive
+S=P(SCC(=O)NC)(OC)OC,inactive
+S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC,inactive
+S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC,inactive
+S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC,inactive
+O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C,inactive
+S=C(NC1CCCCC1)NC1CCCCC1,inactive
+S=C([S-])N(CCCC)CCCC.[S-]C(N(CCCC)CCCC)=S.[Zn+2],inactive
+S=C([S-])N(CC)CC.[S-]C(N(CC)CC)=S.[Zn+2],inactive
+ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O,inactive
+S=C([S-])NCCNC([S-])=S.[Zn+2],inactive
+S(=O)(=O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,inactive
+CC1=C2C(=CC=C1)C=CC=C2,inactive
+CC(CO)O,inactive
+S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Cu+2],inactive
+S=C(N(CCCC)CCCC)S[Ni]SC(=S)N(CCCC)CCCC,inactive
+CC1=C(C(=CC(=C1)OC(=O)NC)C)N(C)C,inactive
+O=S1(=O)CC=CC1,inactive
+C1(SC2=C(C(=CC(=C2)Cl)Cl)[O-])(=C(C(=CC(=C1)Cl)Cl)[O-]).[Na+].[Na+],inactive
+Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O,inactive
+S=C(N(C)C)SC(=S)N(C)C,inactive
+OCCNC1=C(OCCO)C=C([N+]([O-])=O)C=C1,inactive
+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,inactive
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,inactive
+CC1=CC(NC2=C1C=C(C=C2)OCC)(C)C,inactive
+C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,inactive
+OC(=O)C1=CC=NC=C1,inactive
+C1=CC=C(NC(=O)C(/N=N/C2=C(Cl)C=C(C3=CC(Cl)=C(/N=N/C(C(=O)NC4=CC=CC=C4)C(=O)C)C=C3)C=C2)C(=O)C)C=C1,inactive
+ClC([N+](=O)[O-])(Cl)Cl,inactive
+OC(CNC(C)C)C1=CC=C(NS(=O)(C)=O)C=C1.[H]Cl,inactive
+OC(=O)C=CC=CC,inactive
+OC(=O)C=C,inactive
+O=C(C1=CC=C(C=C1)N)NC2=CC=C(C=C2)N,inactive
+O=C2C=1/N=C\NC=1N(C)C(=O)N2C,inactive
+OC(=O)CCl,inactive
+[O-][N+](/C=C/C1=CC=CC=C1)=O,inactive
+CCCOC(=O)[CH]1[CH](C)CC2=C(C=C3OCOC3=C2)[CH]1C(=O)OCCC,inactive
+OC(=O)C1=NN(C2=C1C=CC=C2)CC3=CC=C(C=C3Cl)Cl,inactive
+OC(=O)CC1=CNC2=C1C=CC=C2,inactive
+OC(=O)CC1=C2C(=CC=C1)C=CC=C2,inactive
+OC(=O)\C=C/C(O)=O.C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3,inactive
+NC1=C(C=CC=C1)C(=O)O,inactive
+[O-][N+](C)(C)CCCCCCCCCC,inactive
+O=S(O)(O)=O.O[C@@H]([C@H](C)NC)[C@@]1=CC=CC=C1.O[C@@H]([C@H](C)NC)[C@@]2=CC=CC=C2,inactive
+C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C,inactive
+O=C1C(NC(=O)N1)NC(=O)N,inactive
+[O-][N+](C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1)=O,inactive
+O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)([O-])=O.[Na+],inactive
+CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)COC(=O)C)S[Au]=P(CC)(CC)CC)OC(=O)C,inactive
+OB(O)O,inactive
+O1C2=C(C=CC=C2)OC3=CC=CC=C13,inactive
+OC(=O)[C@@H]3[C@]51C[C@@](O)(CC[C@H]1[C@@]24\C=C/[C@H](O)[C@@](C)(C(=O)O2)[C@@H]34)C(=C)C5,inactive
+[O-][N+](=O)C1=CC=CC(=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)/N=N/C4=CC(=CC=C4OC)[N+]([O-])=O,inactive
+[Be+2].O=S(=O)([O-])[O-],inactive
+[Na+].[As](=O)[O-],inactive
+C1(=CC(=CC=C1N)OC)OC.[H]Cl,inactive
+OC(OC(O)CC)CC,inactive
+CC(C)NCC(O)COc1ccc(cc1)NC(C)=O,inactive
+OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl,inactive
+[Na+].[O-]C(=O)[C@@H](N)CC(O)=O,inactive
+[O-]C1=C(I)C=C(C(C2=C(C([O-])=O)C=CC=C2)=C3C=C(C(C(I)=C3O4)=O)I)C4=C1I.[Na+].[Na+],inactive
+CC(C)C=O,inactive
+OC1(=C(O)C(=O)O[C@H]1[C@@H](C[O-])O).[Na+],inactive
+C1(=C(C=C(N)C=C1)[N+](=O)[O-])NCCO,inactive
+ClC1(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
+C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)O,inactive
+OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-],inactive
+OC1=C(C=C(C=C1C(C)(C)C)CO)C(C)(C)C,inactive
+CC(CC1=CC=CC=C1)NN.[H]Cl,inactive
+O.O.O.O.NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C(=O)N1)C\C2=C\N=C/N2,inactive
+OC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C,inactive
+[Na+].[N-]=[N+]=[N-],inactive
+O=[Ti]=O,inactive
+[Na+].[F-],inactive
+BrC(C(=O)NC(=O)N)(CC)CC,inactive
+[Cd+2].[Cl-].[Cl-].[H]O[H],inactive
+O[As](=O)(C1=CC=C(C=C1)NC(=O)N)O,inactive
+C12=C(C=CC(=C1)C(CNC(C)C)O)C=CC=C2.[H]Cl,inactive
+OC(CC(C1)C)C(C1)C(C)C,inactive
+[Na+].O=C([O-])[C@@H](N)CCC(O)=O,inactive
+N[C@@H](C\C1=C\N=C/N1)C(O)=O.Cl,inactive
+OC(C)CCl,inactive
+OC(C)C,inactive
+O=C1N(C2=CC=C(C=C2C(=NC1)C3=CC=CC=C3)Cl)CC4CC4,inactive
+C1CNCCN1,inactive
+OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,inactive
+OC[C@@H](NC(C(Cl)Cl)=O)[C@H](O)C1=CC=C(S(=O)(C)=O)C=C1,inactive
+OC(CNC(C)C)COC1=CC=CC=C1OCC=C.Cl,inactive
+[Na+].C1(=CC=C2C(=C1S([O-])(=O)=O)C=CC=C2)/N=N/C3=C(C=CC4=C3C=CC=C4)O,inactive
+O=C(OC)C1=C(C)NC(C)=C(C(OCC(C)(C)CN(CC3=CC=CC=C3)C)=O)C1C2=CC([N+]([O-])=O)=CC=C2F.Cl,inactive
+OC(CO)CCl,inactive
+NC1=CC(=CC=C1)N,inactive
+C1=CC=C(C(C(=O)OC)C2N(N=O)CCCC2)C=C1,inactive
+CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)O,inactive
+S=C(N(CC)CC)SSC(=S)N(CC)CC,inactive
+NC(=S)NNC(=S)N,inactive
+OC(=O)C1=CC=CN=C1,inactive
+CC(=O)[O-].[O-]C(=O)C.[O-]C(=O)C.[Cr+3],inactive
+C1=CC=C(C(OC)C(=O)O)C=C1,inactive
+C1=C(Cl)C=C3C(=C1)N(CCO)C(=O)C(O)N=C3C2=CC=CC=C2F,inactive
+C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4,inactive
+ClCC/C(C2=CC=CC=C2)=C(C3=CC=CC=C3)/C1=CC=C(C=C1)OCCN(C)C.OC(C(O)=O)(CC(O)=O)CC(O)=O,inactive
+NC1=CC=C(C=C1)Cl,inactive
+C1=C2C(=CC=C1NC3=CC=C(C=C3)NC4=CC=C5C(=C4)C=CC=C5)C=CC=C2,inactive
+C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,inactive
+O=CCBr,inactive
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],inactive
+C1=CC=C2C(=C1)C=C(C=C2)C(CNC(C)C)O,inactive
+CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CC(=O)O)C)C)C,inactive
+NC(CCCN)(C(=O)O)C(F)F,inactive
+O=C(O)[C@H](CS)N.Cl,inactive
+N(CC(=O)[O-])CC(=O)O.[Na+],inactive
+C1(C(NCC2CCCCN2)=O)=C(C=CC(=C1)OCC(F)(F)F)OCC(F)(F)F.CC(=O)O,inactive
+CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,inactive
+O=C(C(C)=C2C)C(C(CCCCCC(O)=O)C1=CC=CC=C1)=C(C)C2=O,inactive
+NC(C(=O)O)CCSC,inactive
+C13CC(C4C3O4)C2C1C5C(O5)C2,inactive
+CN(C=O)C,inactive
+C1=CC=C5C(=C1)N(CC2=CC=C(F)C=C2)C(NC4CCN(CCC3=CC=C(OC)C=C3)CC4)=N5,inactive
+CC1(C2=CC=CC=C2)C(O1)C(=O)OCC,inactive
+C1=C(C=CC=C1)C2=CC=CC=C2,inactive
+NC1(=CC=C(C=C1)NC2=CC=CC=C2).[H]Cl,inactive
+CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C)C,inactive
+NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O,inactive
+O[As](=O)(C1=CC(=C(C=C1)O)[N+](=O)[O-])O,inactive
+NC(=S)NN,inactive
+CC1=CC=CC(C)=C1,inactive
+N=C\2/N=C3/O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N3/C=C/2,inactive
+C1(C2=CC=C(C(=C2)Cl)N=NC(C(C)=O)C(=O)NC3=C(C=C(C(=C3)OC)Cl)OC)=CC(=C(C=C1)N=NC(C(C)=O)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl,inactive
+C(CCC(=O)O)([O-])=O.[Na+],inactive
+C1(CCNC(NC(N)=N)=N)=CC=CC=C1.[H]Cl,inactive
+CC(=O)O[Hg]C1=CC=CC=C1,inactive
+C1(CCCCC1[N+]).O=S(=O)([O-])O,inactive
+C1(C(OCC(C)C)=O)=CC=C(O)C=C1,inactive
+O.O=C(Nc3cccc1c3O/C(=C\C1=O)C2=N\N\N=N2)c5ccc(OCCCCc4ccccc4)cc5.O=C(Nc3cccc1c3O/C(=C\C1=O)/C=2N\N=N/N=2)c5ccc(OCCCCc4ccccc4)cc5,inactive
+O=S(=O)([O-])[O-].O.[Mn+2],inactive
+[S-]C1=NC(C=CC=C2)=C2S1.[S-]C3=NC(C=CC=C4)=C4S3.[Zn+2],inactive
+O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC,inactive
+Nc1cc(Cl)c(N)cc1.OS(O)(=O)=O,inactive
+C1(C[C@H]([C@@H]([C@H]1CCCCCCC(=O)OC)/C=C/CC(O)(CCCC)C)O)=O,inactive
+CC1=CC=CC(C=C)=C1,inactive
+CC(=O)O[C@@H]3CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]1C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O1)[C@H](N(C)C)[C@H]2O)C3OC,inactive
+S=C(N1CCCCC1)SSSSSSC(=S)N1CCCCC1,inactive
+ClC6C4(Cl)C3C1C5C(C3C2OC12)C4(Cl)C(Cl)(Cl)C56Cl,inactive
+NC1=NC(=NC(=N1)N)C2=CC=CC=C2,inactive
+C1(CCCCC1)N.[H]Cl,inactive
+CC(=O)O[C@H]\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@](CC[C@@H]23)(C#C)OC(C)=O,inactive
+OC(=O)CCCC\C=C(\c1cccnc1)c2ccccc2,inactive
+CN1CCN(CC1)/C2=N/C3=CC=CC=C3SC4C=CC(C)=CC2=4,inactive
+FC(Cl)(Cl)Cl,inactive
+c1(n(cnc1)C)C[C@@H]2[C@@H](C(=O)OC2)CC,inactive
+C1(=C(C=CC(=C1)NC(N(CC)CC)=O)OCC(CNC(C)(C)C)O)C(C)=O,inactive
+N(C)(C)C([S-])=S.[Fe+3].[S-]C(=S)N(C)C.[S-]C(=S)N(C)C,inactive
+S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC,inactive
+CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC,inactive
+N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3,inactive
+[Cd+2].[Cd+2].[Cd+2].[O-]S(=O)(=O)[O-].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.O.O.O.O.O.O.O.O,inactive
+CC1=C(SSC1=S)C2=CN=CC=N2,inactive
+CC=C,inactive
+C1(=CC=CC=C1)C(=O)[O-].[Na+],inactive
+C12C(=CC=CC=1NCCN)C=CC=C2.[H]Cl.[H]Cl,inactive
+C1CCNCC1,inactive
+N#CC(C1=CC=CC=C1)C2=CC=CC=C2,inactive
+C1(CSCCNC(NC)=NC#N)=C(C)NC=N1,inactive
+CC(OC(=O)OC1CCCCC1)OC(=O)c5cccc6nc(OCC)n(Cc2ccc(cc2)c3ccccc3C\4=N\N=N/N/4)c56,inactive
+N#[N+][O-],inactive
+[Ni],inactive
+CC#N,inactive
+CC(=O)NNC(=O)C,inactive
+CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2,inactive
+NCCS(O)(=O)=O,inactive
+C1CCCNCCC1,inactive
+Cl.O=C(c2cn(C)c1ccccc12)[C@H]3CC=4N\C=N/C=4CC3,inactive
+.[Cl-].[Fe+3].[Cl-].[Cl-],inactive
+Cl.CN(C)[C@@H]2C(\O)=C(\C(N)=O)C(=O)[C@@]3(O)C(/O)=C4/C(=O)c1c(cccc1O)[C@@](C)(O)[C@H]4C[C@@H]23,inactive
+OCCOCCOC1=CC=C(CCCCCCCCC)C=C1,inactive
+ClC1=C(C=CC(=C1)Cl)OS(=O)(=O)C2=CC=CC=C2,inactive
+[Ca+2].[N-2]C#N,inactive
+CC(=C)C#N,inactive
+N(N(CC(O)=O)CC(O)=O)=O,inactive
+C1C(CC(CC1(OOC(C)(C)C)OOC(C)(C)C)(C)C)C,inactive
+CC(Cl)(Cl)Cl,inactive
+CC(Cl)Cl,inactive
+COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3,inactive
+C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2,inactive
+CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3,inactive
+O=C(NC1=CC=CC=C1)OC(C)C,inactive
+CN(CCC2)[C@@H]2[C@]1=CN=CC=C1.Cl,inactive
+[Cl-].OC[P+](CO)(CO)CO,inactive
+C=C(Cl)C=C,inactive
+O=[C@](O[C@H](O[C@H](CO)[C@H]1O)[C@H](O)[C@H]1O)[C@@]5(C)[C@](CC3)([H])[C@](CCC5)(C)[C@@](CC4)([H])[C@@](C2)3C[C@]4(O[C@H]6[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@@]2=C,inactive
+CBr,inactive
+N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,inactive
+NC(=O)CC1=C2C(=CC=C1)C=CC=C2,inactive
+NC(=O)C1=NC=CN=C1,inactive
+NC(=O)CCCCC(=O)N,inactive
+Cl\C2=C(/Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl,inactive
+NC(=O)C1=C(C=CC=C1)C(=O)N,inactive
+CN1C2=CC=C(C=C2C(=NC(C1=O)O)C3=CC=CC=C3)Cl,inactive
+NC(=O)C1=CC=NC=C1,inactive
+CC(=O)O[Sn](OC(=O)C)(CCCC)CCCC,inactive
+IC(I)I,inactive
+C=CC=O,inactive
+NC(=S)NC1=C2C(=CC=C1)C=CC=C2,inactive
+ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl,inactive
+C12=C(C(=O)NS1(=O)=O)C=CC=C2,inactive
+CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2,inactive
+C12(C(=C(/N=N/C3=C(C4=C(C(=C3)S(=O)(=O)[O-])C=CC=C4)O)C=CC=1S(=O)(=O)[O-])C=CC=C2).[Na+].[Na+],inactive
+S=C(S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C)N(C)C,inactive
+NC(=N)NC#N,inactive
+N1=CC=CC2=CC=CC(=C12)O[Cu]OC3=CC=CC4=CC=CN=C34,inactive
+C12C(C3C(CC1C3)NC(N(C)C)=O)CCC2,inactive
+C1=CC(=CC=C1NNC(CC[C@@H](C(O)=O)N)=O)CO,inactive
+N12([C@@H]([C@@H](C1=O)NC(COC3=CC=CC=C3)=O)SC([C@@H]2C(=O)[O-])(C)C).[K+],inactive
+N1=C(SC2=C1C=CC=C2)SN3CCOCC3,inactive
+CN(C)C(C)=O,inactive
+C([O-])(C)=O.[O-]C(C)=O.[Ni+2],inactive
+N1=C(SNC2CCCCC2)SC3=C1C=CC=C3,inactive
+O=[N+](C1=CC=C(C=C1)N)[O-],inactive
+N1C2=C(C=CC=C2)SC3=CC=CC=C13,inactive
+C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl,inactive
+CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C,inactive
+N1C(N(CC(C1=O)C)N=O)=O,inactive
+N1C(=NC2=C1C=CC=C2)C3=CSC=N3,inactive
+OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl,inactive
+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,inactive
+O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O,inactive
+O=C(CN1C(=O)CCC1)NC2=C(C=CC=C2C)C,inactive
+CC1CC(OC(O1)C)OC(=O)C,inactive
+ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl,inactive
+O=C(COC1=C(Cl)C=C(Cl)C=C1)OCC(CC)CCCC,inactive
+O=C(CC(/C=C/C2=CC=C(O)C(OC)=C2)=O)/C=C/C1=CC=C(O)C(OC)=C1,inactive
+O[C@H]1[C@@H](NC(CO)CO)C[C@](O)(CO)[C@@H](O)[C@@H]1O,inactive
+OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO,inactive
+O[C@H]([C@@H]2O)[C@@H](O[C@@H]2CO)N1C(N=CN=C3NC)=C3N=C1,inactive
+C=CC1=CC=C(C=C1)C,inactive
+Clc1c([N+]([O-])=O)c(Cl)c(Cl)c(OC)c1Cl,inactive
+ClC1=C(C=CC(=C1)Cl)OCC(=O)OCCCC,inactive
+NC(=O)C1=CC=CN=C1,inactive
+ClC1=C(C=CC(=C1)N)C,inactive
+O=C(O)COC1=C(C)C=C(Cl)C=C1,inactive
+C[C@@H]3O[C@]1(CS3)C2CCN(CC2)C1.C[C@@H]6O[C@]4(CS6)C5CCN(CC5)C4.O.Cl.Cl,inactive
+CS(=O)(=O)OCCCNCCCOS(C)(=O)=O.[H]Cl,inactive
+FC(F)(Cl)Cl,inactive
+ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N,inactive
+O=P(OC2=CC=C(C)C=C2)(OC3=CC=C(C)C=C3)OC1=CC=C(C)C=C1,inactive
+ClC1=C(Cl)C=CC([C@H]2C3=C(C=CC=C3)[C@@H](NC)CC2)=C1.Cl,inactive
+C(C(=O)[O-])(O[Ti](OC(C(=O)[O-])=O)=O)=O.[K+].[K+],inactive
+C1(=C(C=CC(=C1)[C@H](CN[C@@H](CCC2=CC=CC=C2)C)O)O)C(N)=O.[H]Cl,inactive
+CN(CCC2)[C@@H]2[C@]1=CN=CC=C1,inactive
+O=C(C1=C(C=CC=C1)C(=O)OCC=C)OCC=C,inactive
+[Na+].[O-]Cl=O,inactive
+N(=C(C=1)C)N(C(C)C)C=1OC(=O)N(C)C,inactive
+C1([C@H](CNC)O)(=CC(=CC=C1)O).[H]Cl,inactive
+O=C(C2=CC=CC=C2)S\C(CCOC(C3=CC=CC=C3)=O)=C(C)/N(C=O)CC1=CN=C(C)N=C1N.Cl,inactive
+ClCl,inactive
+O=C(C1=CC=CC=C1)CCl,inactive
+ClC1=CC=CC=C1C=C(C#N)C#N,inactive
+O=C(C1=CC=CC=C1)OOC(=O)C2=CC=CC=C2,inactive
+CC(C)(CO)CCCCCCC(C)(C)CO,inactive
+O=C(O[C@H](CC)C(/C=C(C)/C=C/C4=O)CO[C@H](O[C@H](C)[C@H]2O)[C@H](OC)[C@@H]2OC)C[C@@H](O)[C@H](C)[C@H]([C@@H](CC=O)C[C@H]4C)O[C@H]1[C@H](O)[C@@H](N(C)C)[C@H](O[C@H](O[C@@H](C)[C@@H]3O)C[C@@]3(C)O)[C@@H](C)O1.OC(C)C(O)=O,inactive
+C[N+](CCCCCCCCCCCC)(C)[O-],inactive
+O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2,inactive
+O=C(O)CC[C@@H](C)[C@]3([H])[C@](CC2)(C)[C@](CC3)([H])[C@@](CC4)([H])[C@@]2([H])[C@]1(C)[C@@]4([H])C[C@H](O)CC1,inactive
+O=C(O)\C=C/C(O)=O.O=C(NC3CC(N4C)CCC4C3)C1=C2C(CC(C)(C)O2)=CC(Cl)=C1,inactive
+ClC1=C(C=CC(=C1)Cl)O,inactive
+C/C=C/C1=CC2=C(C=C1)OCO2,inactive
+O=C(NN)OC,inactive
+ClC4=C(C=CC=C4)C2=NC(C)C1=NN=C(C)N1C3=C2C=C(CCC5=CC=C(CC(C)C)C=C5)S3,inactive
+C1(C=CC=CN=1)CCl.Cl,inactive
+C1(=CC=C2C(=C1)N(C(\N=C/2C3=CC=CC=C3)=O)C(C)C)C,inactive
+O=C(O[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)C2=O)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@H](C)[C@H]([C@@](O)(C)C[C@H]2C)O[C@H]1[C@H](O)[C@@H]([N@H+](C)C)C[C@@H](C)O1.[O-]C(CCCCCCCCCCCCCCCCC)=O,inactive
+P,inactive
+CC(C)NCC(O)COC1(=CC=C(C=C1)CC(=O)N).[H]Cl,inactive
+O=C(O)Cc1ccc(cc1)NC(C)=O,inactive
+S=C(N(C)C)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C,inactive
+O=C(O[C@@H]1[C@@](O[C@@H](O[C@H](COC(C)=O)[C@H]2OC(C(C)C)=O)[C@H](OC(C(C)C)=O)[C@H]2OC(C(C)C)=O)(COC(C)=O)O[C@H](COC(C(C)C)=O)[C@H]1OC(C(C)C)=O)C(C)C,inactive
+CC3=CC=C(C=C3)\C(C2=CC=CC=N2)=C/CN1CCCC1.O.Cl,inactive
+C=C(F)F,inactive
+C=C/C=N/O,inactive
+FC(F)Cl,inactive
+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
+C\1=C/C(O[C@@H](C/C=C/C=C/C=C/C=C/[C@@H](C[C@@H]3O[C@](C[C@H](C[C@H]2O[C@H]/12)O)(C[C@@H]([C@H]3C(O)=O)O)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@@H]4O)N)O)C)C)=O,inactive
+ClC1=C(C=CC(=C1)Cl)OCC(=O)O,inactive
+O=C(N1)N(C2OCCC2)C=C(F)C1=O,inactive
+C=CC(OCC)OCC,inactive
+O=C(NC1=CC=CC(=C1)Cl)OC(C)C,inactive
+O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C,inactive
+ClC1=C(C=C(C=C1)Cl)OC(C(=O)O)C,inactive
+C1(=C(C=CC(=C1)CCNC)OC(C(C)C)=O)OC(C(C)C)=O.[H]Cl,inactive
+CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C,inactive
+CC([N+](=O)[O-])C,inactive
+C/C=C/C1=CC=C(C=C1)OC,inactive
+C=CCCl,inactive
+C1(=CC(=CC=C1N)N).[H]Cl.[H]Cl,inactive
+O=S(C1=CC=C2C(C=CC(O)=C2\N=N/C3=CC=C(S(=O)([O-])=O)C=C3)=C1)([O-])=O.[Na+].[Na+],inactive
+CC1=CC=CC=C1OCC(O)CNCCN2/C=C(/C)C(=O)NC2=O.[H]Cl,inactive
+O=C(N(CCCC)CC)SCCC,inactive
+ClC1=CC2=C(C=C1)OC3=C(C=CC(=C3)Cl)O2,inactive
+O=[C@]([C@@H]1C[C@@H](O)CN1N=O)O,inactive
+Cl[Mg]Cl.O.O.O.O.O.O,inactive
+C1(=CC=C(N)C=C1)OC.[H]Cl,inactive
+ClC1=NC(=NC(=N1)NC(C)C)NC(C)C,inactive
+[Na+].CN(C)c1ccc(/N=N/S([O-])(=O)=O)cc1,inactive
+O=[N+](C1=CC(=C(C=C1)N)N)[O-],inactive
+ClC(=C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC,inactive
+CC1=CC=CC2=CC=CN=C12,inactive
+O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-],inactive
+O=[N+](C1=C2C(=CC=C1)C=CC=C2)[O-],inactive
+OC(CN(C1=CC=C(N=N1)NN)C)C.Cl.Cl,inactive
+O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-],inactive
+O=C(O[C@@H]2C[C@@H](CC3)N(C)[C@H]3C2)C(CO)C1=CC=CC=C1,inactive
+O[C@@H]1C2[C@@]34C5=C(C=CC(=C5O2)OC)CC(C3C=C1)N(C)CC4,inactive
+O=C(OC)C1=C(C)NC(C)=C(C(OCCC3=CC=C(N4CCN(C(C6=CC=CC=C6)C5=CC=CC=C5)CC4)C=C3)=O)C1C2=CC([N+]([O-])=O)=CC=C2.Cl.Cl,inactive
+O[C@@H]8[C@@H](O)[C@@H]1O[C@H](CO)[C@H]8O[C@H]7O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O1)[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O)[C,inactive
+[Na+].[O-]S(=O)(=O)c4ccc(c1c3cc(C)c(cc3[o+]c2cc(c(C)cc12)N(CC)CC)N(CC)CC)c(c4)S([O-])(=O)=O,inactive
+O[As](O)(C)=O,inactive
+C1(C(COCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCO)OC(OCCO)CC1OCCO,inactive
+O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,inactive
+C([O-])(=O)CN(CC(=O)O)CCN(CC([O-])=O)CC([O-])=O.[Na+].[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H],inactive
+O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O,inactive
+OC1=CC=C(C=C1)C2=CC=CC=C2,inactive
+CC(OC1=CC=C(C=C1)NC2=CC=CC=C2)C,inactive
+O[C@H]1[C@H](OC[C@H]2O[C@@H](OC(/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)=O)=O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,inactive
+ClC1=NC(=NC(=N1)NCC)NCC,inactive
+C1(C(=CC=C(C=1)NC(C(C)=C)=O)Cl)Cl,inactive
+ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl,inactive
+ClC1=CC(=CC=C1OCC(=O)OC(C)C)Cl,inactive
+O=C(C)NCCSP(=S)(OC)OC,inactive
+C1(=N\CCN/1)C(C)OC2C(=CC=CC=2Cl)Cl.[H]Cl,inactive
+N(N(CC(F)(F)F)CC(F)(F)F)=O,inactive
+O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N,inactive
+ClC1=CC(=C(C=C1SC2=CC=C(C=C2)Cl)Cl)Cl,inactive
+O=S([N-]C1=O)(OC(C)=C1)=O.[K+],inactive
+ClC1=CC(Cl)=C(/N=N/C(C(=O)NC2=C(C=C(C3=CC(C)=C(NC(=O)C(/N=N/C4=C(Cl)C=C(Cl)C=C4)C(=O)C)C=C3)C=C2)C)C(=O)C)C=C1,inactive
+O=C(C(=NOC(=O)NC)SC)N(C)C,inactive
+O=C(C(=C)C)OC,inactive
+C(C\C=C/CCCCCCCC)CCCCCC(=O)[O-].[Na+],inactive
+O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC,inactive
+ClC1=CC(=C(C=C1C2=C(C=C(C(=C2)Cl)N)Cl)Cl)N,inactive
+OC1=C(C=C(C=C1C(C)(C)C)C)CC2=CC(=CC(=C2O)C(C)(C)C)C,inactive
+O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1,inactive
+O=C(C(C1=CC=CC=C1)(C2=CC=CC=C2)CC(N(C)C)C)CC.[H]Cl,inactive
+O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC,inactive
+O=C(C(O)(C2=CC=CC=C2)C1CCCCC1)OC(C)(C)C#CCN(CC)CC.O.Cl,inactive
+O=C([O-])C(NN1C2=CC=C(S(=O)([O-])=O)C=C2)=C(/N=N/C3=CC=C(S(=O)([O-])=O)C=C3)C1=O.[Na+].[Na+].[Na+],inactive
+O=[N+](C1=CC2=CC=CN=C2C=C1)[O-],inactive
+C12C(=C(C=CC=1NC(C)=O)S(=O)(=O)[O-])C=C(C(=C2O)/N=N/C3=C4C(=C(C=C3)/N=N\C5=CC=C(C=C5)S(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],inactive
+C1(=C2C(=CC=C1N)C=CC=C2)S(=O)(O)=O,inactive
+[Cl-].[Ba+2].[Cl-].O.O,inactive
+O=C(C1=CC(=C(C(=C1)O)O)O)OCCC,inactive
+CC1=CC2=CC=CN=C2C=C1,inactive
+NC(=O)NCCCC,inactive
+O=[N+]([O-])[O-].[Na+],inactive
+O=C([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N)OC,inactive
+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,inactive
+O=C([O-])C(C(/C(CC([O-])=O)=C([C@@H](CCC([O-])=O)[C@@H]5C)\N=C5/C=C4\[N-]\C(C(C=C)=C4C)=C3)=N2)=C(C)/C2=C/C1=C(CC)C(C)=C/3[N-]1.[Na+].[Na+].[Na+].[Cu+2],inactive
+C1(=C(C=CC=C1N)N).[H]Cl.[H]Cl,inactive
+C1(=C2/C(C3=CC(S(=O)(=O)[O-])=CC=C3N2)=O)/C(C4=CC(S(=O)(=O)[O-])=CC=C4N1)=O.[Na+].[Na+],inactive
+O=[N+](CCC)[O-],inactive
+O=[W](=O)([O-])[O-].[Na+].[Na+],inactive
+C1(=C(C)C2OC(CCC=2C(=C1OC(=O)C)C)(CCCC(CCCC(CCCC(C)C)C)C)C)C,inactive
diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv
new file mode 100644
index 0000000..2f5f73a
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv
@@ -0,0 +1,850 @@
+STRUCTURE_SMILES,ActivityOutcome_CPDBAS_Mutagenicity
+CN(C1=CC=C(C=C1)/N=N/C2=CC(=CC=C2)C)C,active
+N1C2=C(C=CC=C2)N=N1,active
+CN(C)N,active
+O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-],active
+C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N,active
+N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,active
+N1=C(SSC2=NC3=C(C=CC=C3)S2)SC4=C1C=CC=C4,active
+N1C(=NC2=C1C=CC=C2)C3=CSC=N3,active
+[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+],active
+O=C(NC3=CC2=C(C=C3)C1=CC=C(NC(C)=O)C=C1C2)C,active
+NC(=S)NC1=C2C(=CC=C1)C=CC=C2,active
+NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12,active
+Nc(c(ccc1)C)c1C,active
+CC1=CC2=CC=CN=C2C=C1,active
+NC(=O)CC1=C2C(=CC=C1)C=CC=C2,active
+NC1=C5C(C=C(S(=O)([O-])=O)C(/N=N/C6=CC=CC=C6)=C5O)=CC(S(=O)([O-])=O)=C1/N=N/C2=CC=C(C3=CC=C(/N=N/C4=C(N)C=C(N)C=C4)C=C3)C=C2.[Na+].[Na+],active
+NC(=O)N(CC)N=O,active
+O=C1C(O)=COC(CO)=C1,active
+N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2,active
+N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3,active
+CS(=O)(=O)OC,active
+O=C(N)C1=C(N=CN1)/N=N/N(C)C,active
+N(NC)C.[H]Cl.[H]Cl,active
+COC1=CC(=C(C=C1)N)C,active
+IC(I)I,active
+N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,active
+O=C(OCC)CBr,active
+N=C(N(CCC)N=O)N[N+](=O)[O-],active
+N1(C(=CN=C1C)[N+](=O)[O-])CCO,active
+N=C(N(N=O)C)N[N+](=O)[O-],active
+O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],active
+N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,active
+N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,active
+N#CN(CC)N=O,active
+ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N,active
+S=C1NCCN1,active
+NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,active
+O=NN(C(=O)N)CCC,active
+Nc1cc(Cl)c(N)cc1.OS(O)(=O)=O,active
+NC1=CC=CC(C)=C1.[H]Cl,active
+NC1=CC=C3C(N=C2C=C(C=CC2=C3)N)=C1.NC4=CC=C6C(N=C5C=C(C=CC5=C6)N)=C4.Cl.Cl.O,active
+NC1=CC2=C(C=CC=C2)C=C1,active
+NC1=CC=CC2=C1C=CC=C2,active
+O(CC1(C)C)C1=O,active
+O=C(OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC,active
+O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,active
+CCN(CC)N=O,active
+NNC1=CC=CC=C1,active
+NN,active
+ClC(C(C)=C2)=CC(S(=O)([O-])=O)=C2/N=N/C1=C3C(C=CC=C3)=CC=C1O.ClC(C(C)=C5)=CC(S(=O)([O-])=O)=C5/N=N/C4=C6C(C=CC=C6)=CC=C4O.[Ba+2],active
+NNC1=CC=CC=C1.[H]Cl,active
+NC1=CC=C(C2=CC=C(N)C=C2)C=C1,active
+NC1=C(C=CC(=C1)N)Cl,active
+NC1=C(C=CC(=C1)N)C,active
+NC1=C2C(=CC=C1)C(=CC=C2)N,active
+NC1=C(C=CC(=C1)NC(=O)C)OCC,active
+NC1=C(C=C(C=C1)N)[N+](=O)[O-],active
+O=[O+1][O-1],active
+C1(NC(CN1N=O)=O)=O,active
+NC1=C(C=C(C=C1Cl)N)Cl,active
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,active
+NC1=CC=C(C=C1)N,active
+CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,active
+NC1=CC=C(C=C1OC)/N=N/C2=CC=CC=C2,active
+NC1=CC(=CC=C1)N,active
+NC(=O)OCC,active
+NC1=CC=C(C=C1)C2=CC=CC=C2,active
+NC1=NC(=NC(=N1)C2=CC=C(O2)[N+]([O-])=O)N,active
+C=CCCl,active
+C12C(=CC=CC=1NCCN)C=CC=C2.[H]Cl.[H]Cl,active
+O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,active
+CC(=O)NC1=CC=C(C=C1)OCC,active
+CC([N+](=O)[O-])C,active
+NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C.[H]Cl,active
+Cl\C=C\CCl,active
+ClC([N+](=O)[O-])(Cl)Cl,active
+O=CCCl,active
+C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl,active
+C\C(C)=C/Cl,active
+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,active
+ClC(Cl)Br,active
+CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,active
+ClC(C(C1=CC=C(C=C1)CC)C2=CC=C(C=C2)CC)Cl,active
+ClC(C1=CC=CC=C1)(Cl)Cl,active
+ClC(C(O)O)(Cl)Cl,active
+Cl\C=C\CCl,active
+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],active
+C1CN1,active
+ClCCOCCCl,active
+CCC1CO1,active
+CC1CC(OC(O1)C)OC(=O)C,active
+CC1=CC=CC2=CC=CN=C12,active
+CC1CO1,active
+CC1CC(OC(O1)C)OC(=O)C,active
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N),active
+C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O,active
+NC1C=CC2=C(N=1)NC3=CC=CC=C23,active
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,active
+NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,active
+C1=CC=C2C(=C1)NC(NC2=O)C3=CC=C(S3)[N+]([O-])=O,active
+N(C1=CC=CC=C1)NC2=CC=CC=C2,active
+CCCCCN(N=O)C(=N)N[N+]([O-])=O,active
+COC1=C(C=CC=C1)[N+](=O)[O-],active
+ClCCN(CCCl)[P]1(=O)NCCCO1,active
+ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,active
+CN(C(=O)N)N=O,active
+C1(C2=C(C=CC=C2)N)(=CC=CC=C1).[H]Cl,active
+ClCCCl,active
+O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl,active
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
+ClCCl,active
+CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,active
+O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3,active
+COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,active
+CNN,active
+CN(C1=CC=C(C=C1)/N=N/C2=CC=CC=C2)C,active
+N1C(N(CC(C1=O)C)N=O)=O,active
+CN(N=O)C,active
+CN(CC)N=O,active
+O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,active
+ClC1=C(C=CC=C1)[N+](=O)[O-],active
+ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],active
+ClC1=CC(C2=CC(Cl)=C(N)C=C2)=CC=C1N.Cl.Cl,active
+ClC1=CC(=C(C=C1C2=C(C=C(C(=C2)Cl)N)Cl)Cl)N,active
+O=NN(CCCC)CCCC,active
+ClC1(=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N).[H]Cl.[H]Cl,active
+CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2,active
+O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C,active
+C1(=CC(=CC=C1N)N).[H]Cl.[H]Cl,active
+O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],active
+ClCC(Cl)CCl,active
+ClCC(=O)C1=CC=C(NC(=O)C)C=C1,active
+C1CO1,active
+NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O,active
+S=C1NC=NC2=C1N=CN2,active
+ClC1=CC=CC=C1C=C(C#N)C#N,active
+BrC(Br)Br,active
+O1C2C1CCC(C2)C1CO1,active
+O1C(=CC=C1[N+](=O)[O-])/C(=N/O)N,active
+ClC/C=C/CCl,active
+S=P(N1CC1)(N1CC1)N1CC1,active
+O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,active
+O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,active
+O=S1(=O)CCCO1,active
+C1C(OC(O1)C(C)I)CO,active
+OC(CO)CCl,active
+O=NN1CCC1,active
+NC1=CC(=CC=C1OC)C,active
+OC(COC(C)(C)C)C,active
+O=[N+](C1=CC2=CC=CN=C2C=C1)[O-],active
+OC(=O)C1=CC=C(C=C1)[N+](=O)[O-],active
+C1(=C(C=C(N)C=C1)[N+](=O)[O-])NCCO,active
+OC(C(Cl)(Cl)Cl)P(=O)(OC)OC,active
+O=P(OC=C(Cl)Cl)(OC)OC,active
+O=NN(CCN1)CC1,active
+O=NN(CCCCCC1)CCCCCC1,active
+O=NN1CCC(=O)NC1=O,active
+O=NN(CCN1N=O)CCC1,active
+O=C(O[C@@H]1CCN2[C@@]([H])1C3=CC2)\C(C[C@@H](C)[C@](O)(CO)C(OC3)=O)=C([H])/C,active
+O=N[O-].[Na+],active
+O=NN(CCC)CCC,active
+O=NN(CC=C1)CC1,active
+C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,active
+O=P(H)(OC)OC,active
+[O-][N+](C2=CC=C(O2)C1=CSC(NN(C)C)=N1)=O,active
+O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,active
+O=NN1CCCC1,active
+O=P(OC(=C(C(=O)N(CC)CC)Cl)C)(OC)OC,active
+O=NN1CCN(N=O)CC1,active
+O=NN1CCCCCC1,active
+S=P(SCC(=O)NC)(OC)OC,active
+OS(=O)(=O)O.NN,active
+ON=C1C=CC(=NO)C=C1,active
+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=C(C=C5)N(C)C.[Na+],active
+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,active
+OCCNC1=C(OCCO)C=C([N+]([O-])=O)C=C1,active
+OCC1CO1,active
+OCCOCCOCCO,active
+OCCNC2=C1C=CC=CC1=NC(C3=CC=C([N+]([O-])=O)S3)=N2,active
+C[N+](=NC)[O-],active
+S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC,active
+O=C1OC2=C(C=CC=C2)C=C1,active
+C(C1C=CC=CC=1)(=O)N(N=O)C,active
+ClCC1CO1,active
+S=C(N(C)C)SSC(=S)N(C)C,active
+NC1=CC=C(C=C1)Cl,active
+C1=CC=CC(=N1)N(N=O)C,active
+C=CBr,active
+OC1=CC(=CC=C1O)CCN.[H]Cl,active
+OC1=C(C=CC=C1)C2=CC=CC=C2,active
+O=C(C1=CCCN(N=O)C1)OC,active
+CN(C)/N=N/C1=CC=CC=C1,active
+C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
+OC1=C(C([O-])=O)C=C(N=NC2=CC=C(C3=CC=C(N=NC4=C([O-])C(/N=N/C(C=C(S([O-])(=O)=O)C=C5)=C5[O-])=CC=C4O)C=C3)C=C2)C=C1.[Na+].[Na+].[Cu+2],active
+OC1=C(C=C(C=C1)N)[N+](=O)[O-],active
+OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,active
+OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)/C=C\[C@]1(C)[C@H]4C(=O)C[C@@]23C,active
+N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O,active
+OCC(CO)(CBr)CBr,active
+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,active
+OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2,active
+OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,active
+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,active
+ClCCN[P]1(=O)OCCCN1CCCl,active
+[Ca+2].[N-2]C#N,active
+O=C(N(CCO)N=O)N,active
+O=CCCCC=O,active
+NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,active
+O=C(C1=CC=NC=C1)NN,active
+CCOC(=O)N(C)N=O,active
+O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H],active
+ClC1=C(C=C(C=C1C(=O)O)Cl)N,active
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],active
+O=C(N(CC)N=O)OCC,active
+O=C(N(C)C)Cl,active
+O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,active
+O=C(N(CCCCCC)N=O)N,active
+[O-][N+](C1=CN=C(NC(NCC)=O)S1)=O,active
+ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,active
+O=[N+]([O-])C1=CC=C(O1)/C=N/N2C(N(CCO)CC2)=O,active
+[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,active
+O=C(/C=C(C(C1=CC=C(C=C1)OC)=O)/Br)[O-].[Na+],active
+O=[N+](C1=CC(=C(C=C1)N)N)[O-],active
+NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,active
+O=[N+](C1=CC(=C(C=C1)O)N)[O-],active
+O=[N+](C1=CC(=C(C=C1)N)O)[O-],active
+O=[N+](C1=C2C(=CC=C1)C=CC=C2)[O-],active
+O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O,active
+O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-],active
+O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-],active
+O=[N+](C1=CC=CC2=CC=CN=C12)[O-],active
+CCBr,active
+N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,active
+O=[N+](C1=CN=C(S1)N)[O-],active
+O=[N+](C1=CC=C(C=C1)Cl)[O-],active
+O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N,active
+O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],active
+O=[N+](C1=CC=C(C=C1)N)[O-],active
+O=CC1CO1,active
+C1(CN(N=O)CC(O1)C)C,active
+C=CC=C,active
+C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
+O=C1c2c(O)cc(C)cc2C(=O)c3cc(O)cc(O)c13,active
+O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC,active
+O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O,active
+O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O,active
+ClCC1=CC=CC=C1,active
+S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC,active
+N#CN(C)N=O,active
+O=CC1=CC=CO1,active
+O=CC(\Cl)=C(\Cl)C(O)=O,active
+O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl,active
+O=C1CCO1,active
+O=C1N(C2=CC=CC=C2)N(C(=C1N(C)C)C)C,active
+OC(=O)CC[N+](=O)[O-],active
+O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N,active
+O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O,active
+O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC,active
+C1(C=CC=CN=1)CCl.Cl,active
+O=C(OC[C@@H](C(=O)O)N)C=[N+]=[N-],active
+NC1=C(C=CC(=C1)Cl)N,active
+N(CCCCO)(CCCC)N=O,active
+NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,active
+OC1=CC=CC2=CC=CN=C12,active
+O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N,active
+O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl,active
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,active
+O=C(C)NCC1=NC(=NO1)C2=CC=C(O2)[N+]([O-])=O,active
+O=C=NC1=CC(N=C=O)=CC=C1C,active
+N=C(N(CCCC)N=O)N[N+](=O)[O-],active
+O=C(N(CCCC)N=O)N,active
+ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N,active
+S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2],active
+O=NN(CCO)CCO,active
+C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl,active
+O=[N+](C1=CC(=C(C=C1)C)N)[O-],active
+CC(C)CN(N=O)C(=N)N[N+]([O-])=O,active
+OCCBr,active
+CC(Cl)CCl,active
+CC(C)OC1=CC=CC=C1OC(=O)N(C)N=O,active
+CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C,active
+C1(CN(CC(N1N=O)C)N=O)C,active
+CC(CON=O)C,active
+[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,active
+ClCCN(C)CCCl,active
+C1(CCN(C1)N=O)O,active
+C=C(F)F,active
+[O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,active
+[O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,active
+C=C(Cl)Cl,active
+O=[N+](C1=CC(=C(C=C1)OC)N)[O-],active
+C=CC=O,active
+CCCl,active
+C=CC#N,active
+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,active
+C1(C(=CC=C(C=1)C)N)C.[H]Cl,active
+C1(=CC=CN=C1)CCl.[H]Cl,active
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,active
+C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl,active
+C13=C(C=CC=C3)NC2=CN=CC=C12,active
+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,active
+[O-][N+](=O)C1=CC=CC(=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)/N=N/C4=CC(=CC=C4OC)[N+]([O-])=O,active
+C1C(C2=CC=CC=C2)O1,active
+C1=CC=CC(=C1)CCN(C)N=O,active
+CC(Cl)(Cl)Cl,active
+CC(CCl)OC(C)CCl,active
+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+],active
+CBr,active
+[Ti+2](C1=CC=CC1)C2(=CC=CC2).[Cl-].[Cl-],active
+C1=CC=C2C(=C1)N=C(N=C2N3CCOCC3)C4=CC=C(S4)[N+]([O-])=O,active
+C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2,active
+Br(=O)(=O)[O-].[K+],active
+O=NN1CCCCCCC1,active
+BrCCBr,active
+C1=C(C=CC=C1OCC2CO2)OCC3CO3,active
+BrC(CCl)CBr,active
+S=C(N(CC)CC)SCC(=C)Cl,active
+O(C1=CC=CC=C1)CC2CO2,active
+CC=C,active
+C1=C2C(=CC=C1NC3=CC=C(C=C3)NC4=CC=C5C(=C4)C=CC=C5)C=CC=C2,active
+[Se]=S,active
+O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].Cl[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],active
+CC(=C)CCl,active
+C1OC1C2CO2,active
+C1=C2C=CC3=CC=CC=C3C2=CC4=CC=C5C(=C14)C=CC=C5,active
+C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,active
+CC1=C2C3=C(C=C4C(=C3CC2)C=CC5=CC=CC=C45)C=C1,active
+CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C,active
+C1(NC(CN1/N=C/C2=CC=C(O2)[N+](=O)[O-])C)=O,active
+O=P(OC)(OC)OC,active
+NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl,active
+OC(=O)C(Cl)Cl,active
+C1(N(C(C)=NC=1)C)[N+](=O)[O-],active
+C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,active
+C1=C(C(=CC(=C1N)C)C)C.[H]Cl,active
+C1(NNC(C)=O)=CC=CC=C1,active
+C1N2CN3CN(C2)CN1C3,active
+O=NN1CCOCC1,active
+[O-][N+](C2=CC=C(O2)C1=CSC=N1)=O,active
+C1=CC(=CC(=C1OCC)[N+]([O-])=O)NC(=O)C,active
+O=[Cr](=O)(O[Cr](=O)(=O)[O-])[O-].[Na+].[Na+],active
+CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,active
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
+C1(=C(C=CC=C1N)N).[H]Cl.[H]Cl,active
+C1(=C(C=CC=C1)N)OC.[H]Cl,active
+C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,active
+C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl,active
+O=NN(C)CCCCCCCCCCCC,active
+CC(C)N(C(=O)SCC(\Cl)=C\Cl)C(C)C,active
+C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5,active
+O=S(C1=C(/N=N/C2=CC=C(C3=CC=C(\N=N/C4=C(S(=O)([O-])=O)C=C5C(C(N)=CC(S(=O)([O-])=O)=C5)=C4O)C=C3)C=C2)C(O)=C(C(N)=CC(S(=O)([O-])=O)=C6)C6=C1)([O-])=O.[Na+].[Na+].[Na+].[Na+],active
+O=NN1CCCCC1,active
+[H][C@]12N(CC=C2COC([C@@](O)(C(O)(C)C)[C@H](C)OC)=O)CC[C@@H]1OC(\C(C)=C/C)=O,active
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
+C12C(=CC(=C(C=1O)/N=N/C3=C(C=C(C=C3)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S(=O)(=O)[O-])N)S(=O)(=O)[O-])OC)OC)S(=O)(=O)[O-])C=C(C=C2N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+],active
+ClC2(Cl)C1(Cl)C(=C)C(CCl)(CCl)C2(Cl)C(Cl)C1Cl,active
+CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C,active
+C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC,active
+[H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,active
+C1(/N=N/C2=CC=CC=C2)=CC=CC=C1,active
+C12(C(=CC(=C(C=1/N=N/C3=C(C=C(C=C3)C)C)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+],active
+O=NN1CCSCC1,active
+C1(=C(C=CC(=C1)N(CCO)CCO)NCCO)[N+]([O-])=O,active
+C1(=CC=CC=C1)CCNN.S(O)(O)(=O)=O,active
+O=[N+](C1=CC2=C(C=C1)NC=N2)[O-],active
+O(S(=O)(=O)C)CCCCOS(=O)(C)=O,active
+OC(C)CCl,active
+[C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,active
+C=CCOCC1CO1,active
+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,active
+CC1=C2C=CC=CC2=C(C3=CC=C4C(=C13)C=CC=C4)C,active
+CC1=CC(=C(C=C1C)N)C,active
+C=O,active
+C=CF,active
+C1(=CC=C(N)C=C1)C.[H]Cl,active
+C1(=CC=C(N)C=C1)OC.[H]Cl,active
+[Na+].C1(=C(C=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-])NC3=CC=CC=C3,active
+C1(C(=CC=C(C=1)C)C)N.[H]Cl,active
+[Na+].[N-]=[N+]=[N-],active
+C1(=CC(=CC=C1N)OC)OC.[H]Cl,active
+[O-][N+](=O)c1ccc2c3ccccc3Cc2c1,active
+C1(=CC=C(Cl)C=C1)N.[H]Cl,active
+C12(C(=C(/N=N/C3=C(C4=C(C(=C3)S(=O)(=O)[O-])C=CC=C4)O)C=CC=1S(=O)(=O)[O-])C=CC=C2).[Na+].[Na+],active
+COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,active
+C1(C(=CC=C(C=1)N)O)N.[H]Cl.[H]Cl,active
+S=C(S[Pb]SC(N(C)C)=S)N(C)C,active
+C=CC1=CC=CC=C1,active
+[Na+].CN(C)c1ccc(/N=N/S([O-])(=O)=O)cc1,active
+C1(=NC(=NC(=N1)NC(C)=O)C2=CC=C(O2)[N+](=O)[O-])NC(C)=O,active
+OO,active
+OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,active
+ClC6C4(Cl)C3C1C5C(C3C2OC12)C4(Cl)C(Cl)(Cl)C56Cl,active
+ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,active
+OCCNN,active
+C=CCN(CC=C)N=O,active
+C=CCl,active
+O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O,active
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
+N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,active
+C=CCN=C=S,active
+[N+].C1(N(N=O)[O-])=CC=CC=C1,active
+C(C1=CC=C(C=C1)O)(=O)OCCCC,inactive
+O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,inactive
+S=C(N(C)C)NC,inactive
+O=C1N(CCC1)C,inactive
+ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl,inactive
+C1(CCCCC1)N.[H]Cl,inactive
+CC(Cl)Cl,inactive
+O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC,inactive
+O=C(C1=CC=CC=C1)OOC(=O)C2=CC=CC=C2,inactive
+O=C2C=1/N=C\NC=1N(C)C(=O)N2C,inactive
+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,inactive
+O=C1CCCCCN1,inactive
+C(CCl)(F)(F)F,inactive
+ClC1=CC2=C(C=C1)OC3=C(C=CC(=C3)Cl)O2,inactive
+CC(=S)N,inactive
+S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC,inactive
+Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C,inactive
+O=CC=C(CCC=C(C)C)C,inactive
+ClC(Cl)Cl,inactive
+O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,inactive
+NC(=S)C1=CC(=NC=C1)CC,inactive
+OC(=O)C1=CC(=C(C(=C1)O)O)O,inactive
+C=CCC1=CC=C2C(=C1)OCO2,inactive
+O=CC1=CC=CC=C1,inactive
+O=C(O)CC[C@H](N)C(O)=O,inactive
+NC1=C(C=CC=C1)C(=O)O,inactive
+NC(NC1=CC=C(C=C1)OCC)=O,inactive
+O=C/C=C/C1=CC=CC=C1,inactive
+O=C1C(=CNC(=O)N1)F,inactive
+S=C([S-])NCCNC([S-])=S.[Zn+2],inactive
+O=C(OCC)C=C,inactive
+CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl,inactive
+C=CC1CCC=CC1,inactive
+C1(=C(C(OCCCCCCC(C)C)=O)C=CC=C1)C(OCCCCCCC(C)C)=O,inactive
+CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)C,inactive
+O=C(N(C)C)NC1=CC=C(C=C1)Cl,inactive
+O=C(CC(/C=C/C2=CC=C(O)C(OC)=C2)=O)/C=C/C1=CC=C(O)C(OC)=C1,inactive
+O=C(CC(C)C)OCC=C,inactive
+O=C(CCCN(C)N=O)O,inactive
+O=C(NCO)C=C,inactive
+CC1=NC=CN1,inactive
+C=CCO,inactive
+O=C1[N-]S(=O)(=O)C2=CC=CC=C12.[Na+],inactive
+OC1=CC(=CC=C1)O,inactive
+O=C(O)CC[C@@H](C)[C@]3([H])[C@](CC2)(C)[C@](CC3)([H])[C@@](CC4)([H])[C@@]2([H])[C@]1(C)[C@@]4([H])C[C@H](O)CC1,inactive
+S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC,inactive
+O=C1CCCCC1,inactive
+C[Hg]Cl,inactive
+O=C1C2=C(N=CN2C)N(C(=O)N1C)C,inactive
+O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.Cl,inactive
+C[N+](CCC(C1=CC=C(C=C1)Cl)C2=NC=CC=C2)C.C(\C(=C(/C(=O)[O-])[H])[H])(=O)O,inactive
+O=C1N(C=C)CCC1,inactive
+C(NN)(N)=O.Cl,inactive
+O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,inactive
+O=C1CCCO1,inactive
+C[C@]12[C@@]3(C(OC4[C@@]1(C(C(=O)C(=C4)C)O)CO)[C@@H]([C@@H]2OC(=O)C)O)CO3,inactive
+C[As](=O)(C)O,inactive
+[N+](=O)([O-])c1ccccc1C,inactive
+O=C1C=CC(=O)C=C1,inactive
+O=C1C=CC(=O)NN1,inactive
+O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1,inactive
+N1(C2C(SC3=C1C=CC=C3)=CC=CC=2)CC(N(C)C)C.[H]Cl,inactive
+CC(CC1=CC2=C(C=C1)OCO2)S(=O)CCCCCCCC,inactive
+O=C1C2=C(C=CC=C2)C(=O)O1,inactive
+ClC(CCl)(Cl)Cl,inactive
+O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC,inactive
+CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,inactive
+C=C(Cl)C=C,inactive
+CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3,inactive
+SC1=NC2=C(C=CC=C2)S1,inactive
+O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C,inactive
+OC1=C(C=C(C=C1Cl)Cl)Cl,inactive
+C1=C2C(=CC=C1)C=CC=C2,inactive
+OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O,inactive
+OC1=C(C=CC(=C1)C)O,inactive
+OC1=C(C=CC(=C1)/C=C/C(=O)O)O,inactive
+OC1=C(C=CC=C1)O,inactive
+O=C(O[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)C2=O)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@H](C)[C@H]([C@@](O)(C)C[C@H]2C)O[C@H]1[C@H](O)[C@@H]([N@H+](C)C)C[C@@H](C)O1.[O-]C(CCCCCCCCCCCCCCCCC)=O,inactive
+Oc1ccc(C[C@](C)(N)C(O)=O)cc1O.OC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1.O.O.O,inactive
+OC1C2=CC(=O)OC2=CCO1,inactive
+OC2=C1[C@@](C=C(C)CC3)([H])[C@]3([H])C(C)(C)OC1=CC(CCCCC)=C2,inactive
+[Na+].[O-]C1=C(C=CC=C1)C2=CC=CC=C2,inactive
+OC1=CC=CC=C1,inactive
+[Na+].C1(=CC=C2C(=C1S([O-])(=O)=O)C=CC=C2)/N=N/C3=C(C=CC4=C3C=CC=C4)O,inactive
+OC1C2=C3C(C(OC4C3=C(C=C(C=4O)O)C(=O)O2)=O)=CC=1O,inactive
+O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O,inactive
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
+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,inactive
+OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl,inactive
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
+OC1=CC=C(C=C1C(C)(C)C)OC,inactive
+N1C(=NC(=C2C=CC=CC=12)N(CCO)CCO)C3=CC=CS3,inactive
+OC1(=C(O)C(=O)O[C@H]1[C@@H](C[O-])O).[Na+],inactive
+OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO,inactive
+OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-],inactive
+OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,inactive
+OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl,inactive
+O=S(=O)(C1=CC=C(C=C1)C(=O)O)N(CCC)CCC,inactive
+OC1=C(C=C(C=C1)CC=C)OC,inactive
+CC(CNCC(C)O)O,inactive
+[Hg+2].[Cl-].[Cl-],inactive
+OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2,inactive
+[C@@]12(C3=C(C=C(OC)C(=C3)OC)CCN1C[C@H](CC)[C@H](C2)C[C@@]4(C5=C(C=C(OC)C(=C5)OC)CCN4)[H])[H].[H]Cl.[H]Cl,inactive
+S=C(NCC)NCC,inactive
+ClC1=NC(=NC(=N1)NCC)NCC,inactive
+S=C(S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC)N(CC)CC,inactive
+[Cl-].[Ba+2].[Cl-].O.O,inactive
+[Cl-].[Cd+2].[Cl-],inactive
+S=C(NC1CCCCC1)NC1CCCCC1,inactive
+S=C(N(CC)CC)SSC(=S)N(CC)CC,inactive
+.[Na+].[Cl-],inactive
+S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC,inactive
+.[Cl-].[Fe+3].[Cl-].[Cl-],inactive
+.[K+].[Cl-],inactive
+OC(=O)C=C,inactive
+[C@]13([C@@](C(=O)CO)(CC[C@H]1[C@@H]2CCC=4[C@@]([C@H]2[C@H](C3)O)(\C=C/C(C=4)=O)C)O)C,inactive
+[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
+S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC,inactive
+OCC(O)CO,inactive
+C(N)(N)=O,inactive
+C(CO)O,inactive
+OCC1=CC=CC=C1,inactive
+[Na+].[F-],inactive
+OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,inactive
+[K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O,inactive
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,inactive
+P(=O)(OC)(OC)N1CCOCC1,inactive
+[Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,inactive
+OCC(O)CO,inactive
+S(=O)(=O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,inactive
+CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C)C,inactive
+O[As](=O)(C1=CC=C(C=C1)NC(=O)N)O,inactive
+NC(=O)C1=C(C=CC=C1)OCC,inactive
+OCCOCCO,inactive
+BrC(C(=O)NC(=O)N)(CC)CC,inactive
+BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,inactive
+O=P(OCC(CCCC)CC)(OCC(CCCC)CC)OCC(CCCC)CC,inactive
+OC[P+](CO)(CO)CO.[O-]S([O-])(=O)=O.OC[P+](CO)(CO)CO,inactive
+C1([C@H](CNC)O)(=CC(=CC=C1)O).[H]Cl,inactive
+O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N,inactive
+C([N+](C)(C)C)CCl.[Cl-],inactive
+C[C@H](C\C=C\C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C,inactive
+O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC,inactive
+OC1=C(O)C=C4C(C[C@](COC2=C3C=CC(O)=C2O)([C@@]34[H])O)=C1,inactive
+O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC,inactive
+O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2,inactive
+OC(CC(C1)C)C(C1)C(C)C,inactive
+O=P(OCCCl)(OCCCl)OCCCl,inactive
+O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2,inactive
+O=S(=O)(C1=CC=C(C=C1)/C(=C2\C=C/C(=[N+](/CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)C=C2)C4=CC=C(C=C4)N(CC5=CC(=CC=C5)S(=O)(=O)[O-])CC)[O-].[Na+].[Na+],inactive
+ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N,inactive
+C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl,inactive
+C(=C/C=O)\[O-].[Na+],inactive
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-],inactive
+NCCS(O)(=O)=O,inactive
+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,inactive
+O=NN(C1=CC=CC=C1)C2=CC=CC=C2,inactive
+C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl,inactive
+C([O-])(=O)CN(CC(=O)O)CCN(CC([O-])=O)CC([O-])=O.[Na+].[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H],inactive
+[H][C@]14[C@@]([C@]3([H])CC[C@@](O)(C#C)[C@](C)3CC4)([H])CCC2=CC(O)=CC=C12,inactive
+FC(C(OC(F)F)Cl)(F)F,inactive
+C1=C(C=CC=C1)C2=CC=CC=C2,inactive
+O=C1NC(=O)NC=C1,inactive
+[O-][N+](=O)CCCC,inactive
+C([O-])(C)=O.[Pb+2].[O-]C(C)=O,inactive
+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+],inactive
+C1=CC=C(C(O)C)C=C1,inactive
+Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3,inactive
+OC(=O)CC1=CNC2=C1C=CC=C2,inactive
+OC(=O)CC1=C2C(=CC=C1)C=CC=C2,inactive
+OC(=O)C1=C(C=CC=C1)OC(=O)C,inactive
+OC(=O)C=CC=CC,inactive
+CC1=CC=CC(C=C)=C1,inactive
+[O-]C1=C(I)C=C(C(C2=C(C([O-])=O)C=CC=C2)=C3C=C(C(C(I)=C3O4)=O)I)C4=C1I.[Na+].[Na+],inactive
+OC(C=C)C1=CC=C2OCOC2=C1,inactive
+O=C(CC(/C=C/C2=CC=C(O)C(OC)=C2)=O)/C=C/C1=CC=C(O)C(OC)=C1,inactive
+OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,inactive
+OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC,inactive
+CC3=CC=C(C=C3)\C(C2=CC=CC=N2)=C/CN1CCCC1.O.Cl,inactive
+OC(=O)CCCCCCCCCCN,inactive
+OC(C)C,inactive
+OC(=O)CN(CC(=O)O)CC(=O)O,inactive
+O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C,inactive
+O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC,inactive
+O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1,inactive
+O=S(O)(O)=O.O[C@@H]([C@H](C)NC)[C@@]1=CC=CC=C1.O[C@@H]([C@H](C)NC)[C@@]2=CC=CC=C2,inactive
+O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C,inactive
+O=C3C[C@@H]4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](C)(O)CC[C@@H]12)[C@@]4(C)C\C3=C\O,inactive
+O=S(C1=C3C(C=CC=C3)=C(O)C(/N=N/C2=CC(S(=O)([O-])=O)=C(C)C=C2C)=C1)([O-])=O.[Na+].[Na+],inactive
+CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC,inactive
+OC(=O)[C@@H]3[C@]51C[C@@](O)(CC[C@H]1[C@@]24\C=C/[C@H](O)[C@@](C)(C(=O)O2)[C@@H]34)C(=C)C5,inactive
+CC=O,inactive
+ClC(=CCl)Cl,inactive
+C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)O,inactive
+O1C2=C(C=CC=C2)OC3=CC=CC=C13,inactive
+CN(CCO)C,inactive
+[Sn+2].[Cl-].[Cl-],inactive
+OB(O)O,inactive
+CC(C)CC(=O)O[C@H]1C[C@]2(COC(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O[C@@H]2/C=C1/C)[C@]34CO3,inactive
+CP(=O)(OC)OC,inactive
+ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12,inactive
+ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,inactive
+O=C1OC(=O)CC1,inactive
+ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,inactive
+ClC1=NC(=NC(=N1)NC(C)C)NCC,inactive
+ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl,inactive
+CC(C)(C)O,inactive
+CC(C)(C)c1cc(O)ccc1O,inactive
+CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,inactive
+CN(C1=CC=CC=C1)C,inactive
+CC(C)C=O,inactive
+ClC2=C(C=CC(Cl)=C2Cl)C1=C(Cl)C(Cl)=CC=C1,inactive
+ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,inactive
+ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,inactive
+ClC1=C(C=CC(=C1)Cl)O,inactive
+ClC1=C(C=CC(=C1)Cl)OCC(=O)O,inactive
+NC(CCSCC)C(=O)O,inactive
+ClC1=C(C=CC(=C1)N)C,inactive
+CCCCOP(=O)(OCCCC)OCCCC,inactive
+O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC,inactive
+O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2,inactive
+CCC(CCCC)CO,inactive
+CC(C=NOC(=O)NC)(SC)C,inactive
+ClC1=CC(Cl)=C(/C(OP(=O)(OC)OC)=C/Cl)C=C1Cl,inactive
+ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,inactive
+C12(C(=CC(=C(C=1/N=N/C3=C4C(=C(C=C3)S(=O)(=O)[O-])C=CC=C4)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+].[Na+],inactive
+O=C1C[C@H](C\C=C1\C)C(C)=C,inactive
+ClC1=C(C=CC=C1)Cl,inactive
+BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,inactive
+CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C,inactive
+O=C1N(C2=CC=CC=C2)N=C(C1)C,inactive
+CN(CCC2)[C@@H]2[C@]1=CN=CC=C1.Cl,inactive
+O=S1(=O)CC=CC1,inactive
+CN(C)P(=O)(N(C)C)N(C)C,inactive
+CN(C=O)C,inactive
+ClC(C(Cl)Cl)Cl,inactive
+CC(=O)N,inactive
+CC(=C)[C@@H]1CCC(=CC1)C,inactive
+C=CCC1=CC=C(C=C1)OC,inactive
+CNNCC1=CC=C(C=C1)C(=O)NC(C)C,inactive
+O=C(CCC(=O)O)NN(C)C,inactive
+CC(=C)CCl,inactive
+NC1=CC=CC=C1,inactive
+CC(=C)C#N,inactive
+CN1N(C2=CC=CC=C2)C(=O)C=C1C,inactive
+CCC1=CC=CC=C1,inactive
+CC(=O)O[Hg]C1=CC=CC=C1,inactive
+C1(=C(/C=C/C2=C(S(=O)(=O)[O-])C=C(C=C2)N)C=CC(=C1)N)S(=O)(=O)[O-].[Na+].[Na+],inactive
+ClCl,inactive
+C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2,inactive
+CC(=O)OCC1=CC=CC=C1,inactive
+CC(=O)OC=C,inactive
+C1CNCCN1,inactive
+ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl,inactive
+[Be+2].O=S(=O)([O-])[O-],inactive
+CC(=C)C=C,inactive
+O=P(OC2=CC=C(C)C=C2)(OC3=CC=C(C)C=C3)OC1=CC=C(C)C=C1,inactive
+ClCOC,inactive
+ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
+OC1=CC=C(C=C1)O,inactive
+CN(C)C(C)=O,inactive
+CC1=C(C2=C(C=CC(=C2)OC)N1C(=O)C3=CC=C(C=C3)Cl)CC(=O)O,inactive
+CCN(CC)C(=O)C1=CC=CC(C)=C1,inactive
+C1(=C(C)C2OC(CCC=2C(=C1OC(=O)C)C)(CCCC(CCCC(CCCC(C)C)C)C)C)C,inactive
+CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,inactive
+CCCCCC,inactive
+CC1=C2C(=CO[C@H]([C@@H]2C)C)C(=C(C1=O)C(=O)O)O,inactive
+CC1=C2C(=CC=C1)C=CC=C2,inactive
+Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,inactive
+Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,inactive
+CCCCCl,inactive
+O=C(C(Cl)Cl)N[C@H](CO)[C@@H](C1=CC=C([N+]([O-])=O)C=C1)O,inactive
+CC1=C(C=CC=C1)S(=O)(=O)N,inactive
+CCO,inactive
+C1=CC=CC=C1,inactive
+Cl.CN(C)[C@@H]2C(\O)=C(\C(N)=O)C(=O)[C@@]3(O)C(/O)=C4/C(=O)c1c(cccc1O)[C@@](C)(O)[C@H]4C[C@@H]23,inactive
+CC1=CC=CC(C)=C1,inactive
+CC1=CC(NC2=C1C=C(C=C2)OCC)(C)C,inactive
+O=C(OCC)C4=C(C=CC=C4)C(C(C=C(C)C(NCC)=C3)=C3O1)=C(C=C2C)C1=C/C2=N/CC.Cl,inactive
+CC1=CC(C)=C(/N=N/C2=C(C(S([O-])(=O)=O)=CC3=C2C=CC(S([O-])(=O)=O)=C3)O)C=C1C.[Na+].[Na+],inactive
+[O-][N+](OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O)=O,inactive
+CC1=CC=CC=C1,inactive
+NC(=O)CCCCC(=O)N,inactive
+ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O,inactive
+CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC,inactive
+CC(=O)O[Sn](OC(=O)C)(CCCC)CCCC,inactive
+CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC,inactive
+CCCC1=CC2=C(C=C1)OCO2,inactive
+CC2(C)OC1(C)CCC2CC1,inactive
+OC(=O)CCl,inactive
+CC1=CC(=O)NC(=S)N1,inactive
+O=N(=O)c1ccc(C)cc1,inactive
+CC(OC1=CC=C(C=C1)NC2=CC=CC=C2)C,inactive
+ClC(CCl)Cl,inactive
+CC(OC)(C)C,inactive
+ClC(C(Cl)Cl)(Cl)Cl,inactive
+O=C(O[C@@H]5CC([C@@](CC5)(C)[C@]([H])3CC4)=CC[C@@]3([H])[C@@]2([H])[C@@]4(C)[C@]([C@H](C)CCCC(C)C)([H])CC2)CC1=CC=C(N(CCCl)CCCl)C=C1,inactive
+C1=CC(=CC=N1)N(N=O)C,inactive
+CC#N,inactive
+C/C=C/C1=CC2=C(C=C1)OCO2,inactive
+ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N,inactive
+Cl\C2=C(/Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl,inactive
+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
+CC(CO)O,inactive
+OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],inactive
+CC(CN(CC(C)O)CC(C)O)O,inactive
+ClC1(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
+ClC(=C(Cl)Cl)Cl,inactive
+ClC(=CCl)Cl,inactive
+ClC(Br)Br,inactive
+ClC(C(=O)O)(Cl)Cl,inactive
+Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,inactive
+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,inactive
+N12([C@@H]([C@@H](C1=O)NC(COC3=CC=CC=C3)=O)SC([C@@H]2C(=O)[O-])(C)C).[K+],inactive
+CC1(C2=CC=CC=C2)C(O1)C(=O)OCC,inactive
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
+CC=CC1=CC=C(C=C1)OC,inactive
+ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2,inactive
+ClC(C(Cl)(Cl)Cl)(Cl)Cl,inactive
+NS(C1=C(Cl)C=C(NCC2=CC=CO2)C(C(O)=O)=C1)(=O)=O,inactive
+CC=NO,inactive
+CC=NN(C)C=O,inactive
+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,inactive
+OCCN(CCO)CCO,inactive
+O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,inactive
+O[C@@H]1C2[C@@]34C5=C(C=CC(=C5O2)OC)CC(C3C=C1)N(C)CC4,inactive
+OC2=C(C)C1=C(C(C)=C2)OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CC1,inactive
+O(C)c1cc(CC=C)ccc1OC,inactive
+O=C1O[C@@H]3CCN2C\C=C(\COC(=O)[C@](C)(O)[C@](C)(O)[C@H]1C)[C@@H]23,inactive
+C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+],inactive
+O[As](=O)(C1=CC(=C(C=C1)O)[N+](=O)[O-])O,inactive
+O=C(COC1=C(Cl)C=C(Cl)C=C1)OCC(CC)CCCC,inactive
+[Cl-].OC[P+](CO)(CO)CO,inactive
+NC(=O)C=C,inactive
+O=C(C[C@@H]([C@@](O)=O)CC(O)=O)O[C@H]([C@@H](C)CCCC)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@@H](N)C)OC(C[C@@H]([C@@](O)=O)CC(O)=O)=O,inactive
+O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O,inactive
+O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,inactive
+C1COS(O1)(=O)=O,inactive
+O=[Mo](=O)=O,inactive
+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
+NC1=CC=CC=C1[H]Cl,inactive
+NC1=CC(=CC=C1C)Cl,inactive
+NC1=NC(=NC(=N1)N)N,inactive
+N1=CC=CC=C1,inactive
+[Na+].O=C([O-])[C@@H](N)CCC(O)=O,inactive
+C1=C(CO)OC=C1,inactive
+C1=C(C=CC=C1N)C.[H]Cl,inactive
+O=C1C23C4C5C6(C(=O)C7=C(O)C(C)=CC(=C7C(C6=C(C2C5O)O)=O)O)C(C4O)C(=C3C(=O)C8=C1C(O)=C(C)C=C8O)O,inactive
+C1(CCNC(NC(N)=N)=N)=CC=CC=C1.[H]Cl,inactive
+O.[Na+].O.O.CCN(CC)C([S-])=S,inactive
+OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC,inactive
+C=CC(C1=CC=C(C=C1)OC)O,inactive
+Cl[O-].[Na+],inactive
+C1(N=CNN=1)N,inactive
+NCC(O)=O,inactive
+O=C(C=C)C1=CC=C2C(OCO2)=C1,inactive
+O=C(C1=C(C=CC=C1)C(=O)OCC=C)OCC=C,inactive
+O=C(C1=CC(=C(C(=C1)O)O)O)OCCC,inactive
+O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC,inactive
+O=S(=O)([O-])[O-].O.[Mn+2],inactive
+C1(=C(C=CC=C1)C(OCCCC)=O)C(OCC2=CC=CC=C2)=O,inactive
+C12(=C(C=C(C=C1C=CC(=C2/N=N/C3=CC=CC=C3)O)S(=O)(=O)[O-])S(=O)(=O)[O-]).[Na+].[Na+],inactive
+O=C1OC2=C(C=CC=C2)CC1,inactive
+[O-][N+](C)=O,inactive
+C1(=C(C=CC(=C1)Cl)N)C.[H]Cl,inactive
+C1(=C(C=CC(=C1)[C@H](CNC)O)O)O.[H]Cl,inactive
+O=C(C1=CC=C(C=C1)C(=O)OC)OC,inactive
+OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
+O=C(C1=CC=CC=C1)CCl,inactive
+O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,inactive
+O=[N+](C1=CC=CC=C1)[O-],inactive
+O=C([O-])C(NN1C2=CC=C(S(=O)([O-])=O)C=C2)=C(/N=N/C3=CC=C(S(=O)([O-])=O)C=C3)C1=O.[Na+].[Na+].[Na+],inactive
+OC(=O)C1=CC=CC=C1,inactive
+O=[N+](CC)[O-],inactive
+C1(C(COCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCO)OC(OCCO)CC1OCCO,inactive
+CC1=CC=CC(C)=C1,inactive
+FC(Cl)(Cl)Cl,inactive
+C1(=CC=C(C=C1)O)NC(C)=O,inactive
+.[Cl-].[Ca+2].[Cl-],inactive
+C1(=C2/C(C3=CC(S(=O)(=O)[O-])=CC=C3N2)=O)/C(C4=CC(S(=O)(=O)[O-])=CC=C4N1)=O.[Na+].[Na+],inactive
+O=C(C(=C)C)OC,inactive
+O=S(C1=CC=C2C(C=CC(O)=C2\N=N/C3=CC=C(S(=O)([O-])=O)C=C3)=C1)([O-])=O.[Na+].[Na+],inactive
+O=[N+](CCC)[O-],inactive
+O=[Ti]=O,inactive
+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,inactive
+O=C([C@H](CO)[C@]2=CC=CC=C2)O[C@@H]1C[C@H](N4C)[C@@H](O3)[C@@H]3[C@@H]4C1.Br.O.O.O,inactive
+CC1(CC(=CC(=O)C1)C)C,inactive
+C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2,inactive
+ClC(=C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC,inactive
+O=S(=O)([O-])[O-].O.O.O.O.O.O.[Ni+2],inactive
+C12C3=C(C=CC=C3)NC1=CC=CC=2,inactive
+C1=CC=C(NC(=O)C(/N=N/C2=C(Cl)C=C(C3=CC(Cl)=C(/N=N/C(C(=O)NC4=CC=CC=C4)C(=O)C)C=C3)C=C2)C(=O)C)C=C1,inactive
+N1(CC(N(C(C1)C)C(C2C=CC=CC=2)=O)C)N=O,inactive
+NC(=O)C1=C(C=CC=C1)C(=O)N,inactive
+ClC(Cl)(Cl)Cl,inactive
+NC(=O)C1=NC=CN=C1,inactive
+C1=CC=C2C(=C1)C=C(C=C2)C(CNC(C)C)O,inactive
+C12=C(C=CC(=C1)C(CNC(C)C)O)C=CC=C2.[H]Cl,inactive
+N1C2=C(C=CC=C2)SC3=CC=CC=C13,inactive
+CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,inactive
+OC(=O)C1=CC=CN=C1,inactive
+C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2,inactive
+FC(C(F)Cl)(OC(F)F)F,inactive
+C([N+](C)(C)C)CO.[Cl-],inactive
+NC(=S)NC1=CC=CC=C1,inactive
+C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,inactive
+COC1=CC=C(C=C1)O,inactive
+COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3,inactive
+Clc1c([N+]([O-])=O)c(Cl)c(Cl)c(OC)c1Cl,inactive
+ClC1=CC=CC=C1,inactive
+N[C@@H](CCSCC)C(=O)O,inactive
+N/1C(N(\C=C\1)C)=S,inactive
+C1CCCO1,inactive
+N(C(=O)N)(N=O)CC(=O)O,inactive
+O=C(C)OC/C=C(C)/CC/C=C(C)/C,inactive
+N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O,inactive
+C1COCCO1,inactive
+ClC1=CC=C(C=C1)Cl,inactive
+C1=CC=C(C=N1)N(N=O)C,inactive
+C12=C(C(=O)NS1(=O)=O)C=CC=C2,inactive
+NC1(=CC=C(C=C1)NC2=CC=CC=C2).[H]Cl,inactive
+NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl,inactive
+NC1=C(C=C(C=C1Cl)Cl)Cl,inactive
+C1=CC=C2C(=C1)N=C(N=C2N(CCO)CCO)C3=CC=C(S3)[N+]([O-])=O,inactive
+NC1=CC(S(=O)([O-])=O)=CC2=C1C(O[Cu]OC4=C(C=CC(C5=CC(O[Cu]OC7=C(C(S(=O)([O-])=O)=CC8=C7C(N)=CC(S(=O)([O-])=O)=C8)\N=N6)=C/6C=C5)=C4)\N=N3)=C/3C(S(=O)([O-])=O)=C2.[Na+].[Na+].[Na+].[Na+],inactive
+NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,inactive
+C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,inactive
+O=C1C=C(NC(=S)N1)CCC,inactive
+NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,inactive
+NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,inactive
+C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C,inactive
+OC(OC(O)CC)CC,inactive
+NC(=O)OC,inactive
+C1=COC2=C1C=CC=C2,inactive
+CN(CCC2)[C@@H]2[C@]1=CN=CC=C1,inactive
+NC(=S)N,inactive
+NC(=O)CCCCC,inactive
+C=C(Cl)C=C,inactive
+CCCCOCCO,inactive
+NC(=O)NC1=CC=C(C=C1)C,inactive
+OC1=C(C=CC(=C1)O)CCCCCC,inactive
+ClC1=C(C=CC(=C1)Cl)OCC(=O)OCCCC,inactive
+O=C(C3=CC=C6C2=C34)C1=CC=CC=C1C4=CC=C2C(C5=CC=CC=C56)=O,inactive
+CC(C)=C,inactive
+C1=COC=C1,inactive
+NC(=S)NNC(=S)N,inactive
+NC(C(=O)O)CCSC,inactive
+ClC(CC(Cl)C(Cl)CCC(Cl)CC)C(Cl)C(Cl)CCl,inactive
diff --git a/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv
new file mode 100644
index 0000000..835b2b1
--- /dev/null
+++ b/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv
@@ -0,0 +1,829 @@
+STRUCTURE_SMILES,ActivityOutcome_CPDBAS_Mutagenicity
+CN(C1=CC=C(C=C1)/N=N/C2=CC(=CC=C2)C)C,active
+N1C2=C(C=CC=C2)N=N1,active
+CN(C)N,active
+O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-],active
+C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N,active
+N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,active
+N1=C(SSC2=NC3=C(C=CC=C3)S2)SC4=C1C=CC=C4,active
+N1C(=NC2=C1C=CC=C2)C3=CSC=N3,active
+[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+],active
+O=C(NC3=CC2=C(C=C3)C1=CC=C(NC(C)=O)C=C1C2)C,active
+NC(=S)NC1=C2C(=CC=C1)C=CC=C2,active
+NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12,active
+Nc(c(ccc1)C)c1C,active
+CC1=CC2=CC=CN=C2C=C1,active
+NC(=O)CC1=C2C(=CC=C1)C=CC=C2,active
+NC1=C5C(C=C(S(=O)([O-])=O)C(/N=N/C6=CC=CC=C6)=C5O)=CC(S(=O)([O-])=O)=C1/N=N/C2=CC=C(C3=CC=C(/N=N/C4=C(N)C=C(N)C=C4)C=C3)C=C2.[Na+].[Na+],active
+NC(=O)N(CC)N=O,active
+O=C1C(O)=COC(CO)=C1,active
+N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2,active
+N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3,active
+CS(=O)(=O)OC,active
+O=C(N)C1=C(N=CN1)/N=N/N(C)C,active
+N(NC)C.[H]Cl.[H]Cl,active
+COC1=CC(=C(C=C1)N)C,active
+IC(I)I,active
+N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,active
+O=C(OCC)CBr,active
+N=C(N(CCC)N=O)N[N+](=O)[O-],active
+N1(C(=CN=C1C)[N+](=O)[O-])CCO,active
+N=C(N(N=O)C)N[N+](=O)[O-],active
+O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],active
+N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,active
+N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,active
+N#CN(CC)N=O,active
+ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N,active
+S=C1NCCN1,active
+NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,active
+O=NN(C(=O)N)CCC,active
+Nc1cc(Cl)c(N)cc1.OS(O)(=O)=O,active
+NC1=CC=C3C(N=C2C=C(C=CC2=C3)N)=C1.NC4=CC=C6C(N=C5C=C(C=CC5=C6)N)=C4.Cl.Cl.O,active
+NC1=CC2=C(C=CC=C2)C=C1,active
+NC1=CC=CC2=C1C=CC=C2,active
+O(CC1(C)C)C1=O,active
+O=C(OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC,active
+O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,active
+CCN(CC)N=O,active
+NNC1=CC=CC=C1,active
+NN,active
+ClC(C(C)=C2)=CC(S(=O)([O-])=O)=C2/N=N/C1=C3C(C=CC=C3)=CC=C1O.ClC(C(C)=C5)=CC(S(=O)([O-])=O)=C5/N=N/C4=C6C(C=CC=C6)=CC=C4O.[Ba+2],active
+NNC1=CC=CC=C1.[H]Cl,active
+NC1=CC=C(C2=CC=C(N)C=C2)C=C1,active
+NC1=C(C=CC(=C1)N)Cl,active
+NC1=C(C=CC(=C1)N)C,active
+NC1=C2C(=CC=C1)C(=CC=C2)N,active
+NC1=C(C=CC(=C1)NC(=O)C)OCC,active
+NC1=C(C=C(C=C1)N)[N+](=O)[O-],active
+O=[O+1][O-1],active
+C1(NC(CN1N=O)=O)=O,active
+NC1=C(C=C(C=C1Cl)N)Cl,active
+NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,active
+NC1=CC=C(C=C1)N,active
+CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,active
+NC1=CC=C(C=C1OC)/N=N/C2=CC=CC=C2,active
+NC1=CC(=CC=C1)N,active
+NC(=O)OCC,active
+NC1=CC=C(C=C1)C2=CC=CC=C2,active
+NC1=NC(=NC(=N1)C2=CC=C(O2)[N+]([O-])=O)N,active
+C=CCCl,active
+C12C(=CC=CC=1NCCN)C=CC=C2.[H]Cl.[H]Cl,active
+O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,active
+CC(=O)NC1=CC=C(C=C1)OCC,active
+CC([N+](=O)[O-])C,active
+NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C.[H]Cl,active
+Cl\C=C\CCl,active
+ClC([N+](=O)[O-])(Cl)Cl,active
+O=CCCl,active
+C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl,active
+C\C(C)=C/Cl,active
+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,active
+ClC(Cl)Br,active
+CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,active
+ClC(C(C1=CC=C(C=C1)CC)C2=CC=C(C=C2)CC)Cl,active
+ClC(C1=CC=CC=C1)(Cl)Cl,active
+ClC(C(O)O)(Cl)Cl,active
+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],active
+C1CN1,active
+ClCCOCCCl,active
+CCC1CO1,active
+CC1CC(OC(O1)C)OC(=O)C,active
+CC1=CC=CC2=CC=CN=C12,active
+CC1CO1,active
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N),active
+C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O,active
+NC1C=CC2=C(N=1)NC3=CC=CC=C23,active
+CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,active
+NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,active
+C1=CC=C2C(=C1)NC(NC2=O)C3=CC=C(S3)[N+]([O-])=O,active
+N(C1=CC=CC=C1)NC2=CC=CC=C2,active
+CCCCCN(N=O)C(=N)N[N+]([O-])=O,active
+COC1=C(C=CC=C1)[N+](=O)[O-],active
+ClCCN(CCCl)[P]1(=O)NCCCO1,active
+ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,active
+CN(C(=O)N)N=O,active
+C1(C2=C(C=CC=C2)N)(=CC=CC=C1).[H]Cl,active
+ClCCCl,active
+O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl,active
+CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
+ClCCl,active
+CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,active
+O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3,active
+COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,active
+CNN,active
+CN(C1=CC=C(C=C1)/N=N/C2=CC=CC=C2)C,active
+N1C(N(CC(C1=O)C)N=O)=O,active
+CN(N=O)C,active
+CN(CC)N=O,active
+O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,active
+ClC1=C(C=CC=C1)[N+](=O)[O-],active
+ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],active
+ClC1=CC(C2=CC(Cl)=C(N)C=C2)=CC=C1N.Cl.Cl,active
+ClC1=CC(=C(C=C1C2=C(C=C(C(=C2)Cl)N)Cl)Cl)N,active
+O=NN(CCCC)CCCC,active
+ClC1(=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N).[H]Cl.[H]Cl,active
+CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2,active
+O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C,active
+C1(=CC(=CC=C1N)N).[H]Cl.[H]Cl,active
+O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],active
+ClCC(Cl)CCl,active
+ClCC(=O)C1=CC=C(NC(=O)C)C=C1,active
+C1CO1,active
+NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O,active
+S=C1NC=NC2=C1N=CN2,active
+ClC1=CC=CC=C1C=C(C#N)C#N,active
+BrC(Br)Br,active
+O1C2C1CCC(C2)C1CO1,active
+O1C(=CC=C1[N+](=O)[O-])/C(=N/O)N,active
+ClC/C=C/CCl,active
+S=P(N1CC1)(N1CC1)N1CC1,active
+O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,active
+O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,active
+O=S1(=O)CCCO1,active
+C1C(OC(O1)C(C)I)CO,active
+OC(CO)CCl,active
+O=NN1CCC1,active
+NC1=CC(=CC=C1OC)C,active
+OC(COC(C)(C)C)C,active
+O=[N+](C1=CC2=CC=CN=C2C=C1)[O-],active
+OC(=O)C1=CC=C(C=C1)[N+](=O)[O-],active
+C1(=C(C=C(N)C=C1)[N+](=O)[O-])NCCO,active
+OC(C(Cl)(Cl)Cl)P(=O)(OC)OC,active
+O=P(OC=C(Cl)Cl)(OC)OC,active
+O=NN(CCN1)CC1,active
+O=NN(CCCCCC1)CCCCCC1,active
+O=NN1CCC(=O)NC1=O,active
+O=NN(CCN1N=O)CCC1,active
+O=C(O[C@@H]1CCN2[C@@]([H])1C3=CC2)\C(C[C@@H](C)[C@](O)(CO)C(OC3)=O)=C([H])/C,active
+O=N[O-].[Na+],active
+O=NN(CCC)CCC,active
+O=NN(CC=C1)CC1,active
+C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,active
+[O-][N+](C2=CC=C(O2)C1=CSC(NN(C)C)=N1)=O,active
+O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,active
+O=NN1CCCC1,active
+O=P(OC(=C(C(=O)N(CC)CC)Cl)C)(OC)OC,active
+O=NN1CCN(N=O)CC1,active
+O=NN1CCCCCC1,active
+S=P(SCC(=O)NC)(OC)OC,active
+OS(=O)(=O)O.NN,active
+ON=C1C=CC(=NO)C=C1,active
+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=C(C=C5)N(C)C.[Na+],active
+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,active
+OCCNC1=C(OCCO)C=C([N+]([O-])=O)C=C1,active
+OCC1CO1,active
+OCCOCCOCCO,active
+OCCNC2=C1C=CC=CC1=NC(C3=CC=C([N+]([O-])=O)S3)=N2,active
+C[N+](=NC)[O-],active
+S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC,active
+O=C1OC2=C(C=CC=C2)C=C1,active
+C(C1C=CC=CC=1)(=O)N(N=O)C,active
+ClCC1CO1,active
+S=C(N(C)C)SSC(=S)N(C)C,active
+NC1=CC=C(C=C1)Cl,active
+C1=CC=CC(=N1)N(N=O)C,active
+C=CBr,active
+OC1=CC(=CC=C1O)CCN.[H]Cl,active
+OC1=C(C=CC=C1)C2=CC=CC=C2,active
+O=C(C1=CCCN(N=O)C1)OC,active
+CN(C)/N=N/C1=CC=CC=C1,active
+C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
+OC1=C(C([O-])=O)C=C(N=NC2=CC=C(C3=CC=C(N=NC4=C([O-])C(/N=N/C(C=C(S([O-])(=O)=O)C=C5)=C5[O-])=CC=C4O)C=C3)C=C2)C=C1.[Na+].[Na+].[Cu+2],active
+OC1=C(C=C(C=C1)N)[N+](=O)[O-],active
+OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,active
+OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)/C=C\[C@]1(C)[C@H]4C(=O)C[C@@]23C,active
+N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O,active
+OCC(CO)(CBr)CBr,active
+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,active
+OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2,active
+OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,active
+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,active
+ClCCN[P]1(=O)OCCCN1CCCl,active
+[Ca+2].[N-2]C#N,active
+O=C(N(CCO)N=O)N,active
+O=CCCCC=O,active
+NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,active
+O=C(C1=CC=NC=C1)NN,active
+CCOC(=O)N(C)N=O,active
+O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H],active
+ClC1=C(C=C(C=C1C(=O)O)Cl)N,active
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],active
+O=C(N(CC)N=O)OCC,active
+O=C(N(C)C)Cl,active
+O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,active
+O=C(N(CCCCCC)N=O)N,active
+[O-][N+](C1=CN=C(NC(NCC)=O)S1)=O,active
+ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,active
+O=[N+]([O-])C1=CC=C(O1)/C=N/N2C(N(CCO)CC2)=O,active
+[NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,active
+O=C(/C=C(C(C1=CC=C(C=C1)OC)=O)/Br)[O-].[Na+],active
+O=[N+](C1=CC(=C(C=C1)N)N)[O-],active
+NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,active
+O=[N+](C1=CC(=C(C=C1)O)N)[O-],active
+O=[N+](C1=CC(=C(C=C1)N)O)[O-],active
+O=[N+](C1=C2C(=CC=C1)C=CC=C2)[O-],active
+O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O,active
+O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-],active
+O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-],active
+O=[N+](C1=CC=CC2=CC=CN=C12)[O-],active
+CCBr,active
+N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,active
+O=[N+](C1=CN=C(S1)N)[O-],active
+O=[N+](C1=CC=C(C=C1)Cl)[O-],active
+O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N,active
+O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],active
+O=[N+](C1=CC=C(C=C1)N)[O-],active
+O=CC1CO1,active
+C1(CN(N=O)CC(O1)C)C,active
+C=CC=C,active
+O=C1c2c(O)cc(C)cc2C(=O)c3cc(O)cc(O)c13,active
+O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC,active
+O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O,active
+O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O,active
+ClCC1=CC=CC=C1,active
+S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC,active
+N#CN(C)N=O,active
+O=CC1=CC=CO1,active
+O=CC(\Cl)=C(\Cl)C(O)=O,active
+O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl,active
+O=C1CCO1,active
+O=C1N(C2=CC=CC=C2)N(C(=C1N(C)C)C)C,active
+OC(=O)CC[N+](=O)[O-],active
+O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N,active
+O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O,active
+O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC,active
+C1(C=CC=CN=1)CCl.Cl,active
+O=C(OC[C@@H](C(=O)O)N)C=[N+]=[N-],active
+NC1=C(C=CC(=C1)Cl)N,active
+N(CCCCO)(CCCC)N=O,active
+NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,active
+OC1=CC=CC2=CC=CN=C12,active
+O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N,active
+O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl,active
+O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,active
+O=C(C)NCC1=NC(=NO1)C2=CC=C(O2)[N+]([O-])=O,active
+O=C=NC1=CC(N=C=O)=CC=C1C,active
+N=C(N(CCCC)N=O)N[N+](=O)[O-],active
+O=C(N(CCCC)N=O)N,active
+ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N,active
+S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2],active
+O=NN(CCO)CCO,active
+C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl,active
+O=[N+](C1=CC(=C(C=C1)C)N)[O-],active
+CC(C)CN(N=O)C(=N)N[N+]([O-])=O,active