lazar 0.0.5 → 0.0.6

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (64) hide show
  1. checksums.yaml +4 -4
  2. data/.gitignore +10 -0
  3. data/.yardopts +4 -0
  4. data/Gemfile +2 -0
  5. data/LICENSE +674 -0
  6. data/README.md +44 -0
  7. data/Rakefile +1 -0
  8. data/VERSION +1 -0
  9. data/ext/lazar/Makefile +5 -0
  10. data/java/CdkDescriptorInfo.class +0 -0
  11. data/java/CdkDescriptorInfo.java +22 -0
  12. data/java/CdkDescriptors.class +0 -0
  13. data/java/CdkDescriptors.java +141 -0
  14. data/java/Jmol.jar +0 -0
  15. data/java/JoelibDescriptorInfo.class +0 -0
  16. data/java/JoelibDescriptorInfo.java +15 -0
  17. data/java/JoelibDescriptors.class +0 -0
  18. data/java/JoelibDescriptors.java +60 -0
  19. data/java/Rakefile +15 -0
  20. data/java/cdk-1.4.19.jar +0 -0
  21. data/java/joelib2.jar +0 -0
  22. data/java/log4j.jar +0 -0
  23. data/lazar.gemspec +28 -0
  24. data/lib/SMARTS_InteLigand.txt +983 -0
  25. data/mongoid.yml +8 -0
  26. data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +13553 -0
  27. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +436 -0
  28. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +568 -0
  29. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +87 -0
  30. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +978 -0
  31. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +1120 -0
  32. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +1113 -0
  33. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +850 -0
  34. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +829 -0
  35. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +1198 -0
  36. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +1505 -0
  37. data/test/data/EPAFHM.csv +618 -0
  38. data/test/data/EPAFHM.medi.csv +100 -0
  39. data/test/data/EPAFHM.mini.csv +22 -0
  40. data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +581 -0
  41. data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +1217 -0
  42. data/test/data/ISSCAN-multi.csv +59 -0
  43. data/test/data/LOAEL_log_mg_corrected_smiles.csv +568 -0
  44. data/test/data/LOAEL_log_mmol_corrected_smiles.csv +568 -0
  45. data/test/data/acetaldehyde.sdf +14 -0
  46. data/test/data/boiling_points.ext.sdf +11460 -0
  47. data/test/data/cpdb_100.csv +101 -0
  48. data/test/data/hamster_carcinogenicity.csv +86 -0
  49. data/test/data/hamster_carcinogenicity.mini.bool_float.csv +11 -0
  50. data/test/data/hamster_carcinogenicity.mini.bool_int.csv +11 -0
  51. data/test/data/hamster_carcinogenicity.mini.bool_string.csv +11 -0
  52. data/test/data/hamster_carcinogenicity.mini.csv +11 -0
  53. data/test/data/hamster_carcinogenicity.ntriples +618 -0
  54. data/test/data/hamster_carcinogenicity.sdf +2805 -0
  55. data/test/data/hamster_carcinogenicity.xls +0 -0
  56. data/test/data/hamster_carcinogenicity.yaml +352 -0
  57. data/test/data/hamster_carcinogenicity_with_errors.csv +88 -0
  58. data/test/data/kazius.csv +4070 -0
  59. data/test/data/multi_cell_call.csv +1067 -0
  60. data/test/data/multi_cell_call_no_dup.csv +1057 -0
  61. data/test/data/multicolumn.csv +8 -0
  62. data/test/data/rat_feature_dataset.csv +1179 -0
  63. data/test/data/wrong_dataset.csv +8 -0
  64. metadata +108 -8
data/test/data/cpdb_100.csv ADDED
@@ -0,0 +1,101 @@
1
+ "STRUCTURE_Parent_SMILES ","STRUCTURE_InChI ","ActivityOutcome_CPDBAS_MultiCellCall ","STRUCTURE_Shown ","TestSubstance_ChemicalName ","ActivityScore_CPDBAS_Rat ","TD50_Hamster_mg mg","TD50_Rat_mmol mmol","ActivityOutcome_CPDBAS_SingleCellCall ","TD50_Rat_Note ","STRUCTURE_MolecularWeight ","TD50_Dog_mg mg","TargetSites_Mouse_BothSexes ","DSSTox_CID ","STRUCTURE_ChemicalName_IUPAC ","NTP_TechnicalReport ","TD50_Cynomolgus_mg mg","ActivityOutcome_CPDBAS_Rat ","ActivityOutcome_CPDBAS_Mutagenicity ","ActivityScore_CPDBAS_Mouse ","STRUCTURE_InChIKey ","ChemicalNote ","ActivityOutcome_CPDBAS_MultiCellCall_Details ","TestSubstance_CASRN ","DSSTox_RID ","TargetSites_Mouse_Male ","TD50_Dog_Primates_Note ","STRUCTURE_Formula ","TD50_Rat_mg mg","TestSubstance_Description ","ActivityScore_CPDBAS_Hamster ","Endpoint ","TargetSites_Cynomolgus ","STRUCTURE_TestedForm_DefinedOrganic ","StudyType ","Note_CPDBAS ","TargetSites_Rhesus ","DSSTox_FileID ","TD50_Mouse_mmol mmol","ActivityOutcome_CPDBAS_Dog_Primates ","ChemicalPage_URL ","TD50_Mouse_Note ","ActivityOutcome_CPDBAS_Hamster ","TD50_Mouse_mg mg","STRUCTURE_ChemicalType ","TargetSites_Rat_Male ","TargetSites_Hamster_Female ","TargetSites_Dog ","TargetSites_Mouse_Female ","TargetSites_Hamster_BothSexes ","STRUCTURE_SMILES ","ActivityOutcome_CPDBAS_Mouse ","TargetSites_Rat_BothSexes ","TargetSites_Hamster_Male ","TD50_Hamster_mmol mmol","TD50_Hamster_Note ","Species ","TargetSites_Rat_Female ","DSSTox_Generic_SID ","TD50_Rhesus_mg mg"
2
+ "NC1C=CC2=C(N=1)NC3=CC=CC=C23","InChI=1/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)/f/h13H,12H2","active","tested chemical","A-alpha-C",blank,blank,blank,"active","blank",183.2122039794922,blank,"blank",1.0,"9H-pyrido[2,3-b]indol-2-amine","blank",blank,"blank","active",35.0,"FJTNLJLPLJDTRM-DXMPFREMCP","blank","multisite active; multisex active","26148-68-5",20001.0,"liver; vascular system","blank","C11H9N3",blank,"single chemical compound",blank,"TD50; Tumor Target Sites","blank","parent","Carcinogenicity","blank","blank","1_CPDBAS_v5d",0.2720000147819519,"blank","http://potency.berkeley.edu/chempages/A-alpha-C.html","TD50 is harmonic mean of more than one positive test","blank",49.79999923706055,"defined organic","blank","blank","blank","liver; vascular system","blank","NC1C=CC2=C(N=1)NC3=CC=CC=C23","active","blank","blank",blank,"blank","mouse","blank",20001.0,blank
3
+ "O=S(NC1=O)(OC(C)=C1)=O","InChI=1/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1/fC4H4NO4S.K/q-1;m","inactive","tested chemical","Acesulfame-K",,,,"inactive","",201.24220275878906,,"",10606.0,"potassium 6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide","",,"","",0.0,"WBZFUFAFFUEMEI-COHKJUPYCC","parent [33665-90-6]","multisex inactive","55589-62-3",40770.0,"no positive results","","C4H4KNO4S",,"single chemical compound",,"TD50; Tumor Target Sites","","salt K","Carcinogenicity","Mouse added v5a; chemical added v5a","","2_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACESULFAME-K.html","no positive results","",,"defined organic","","","","no positive results","","O=S([N-]C1=O)(OC(C)=C1)=O.[K+]","inactive","","",,"","mouse","",30606.0,
4
+ "CC=O","InChI=1/C2H4O/c1-2-3/h2H,1H3","active","tested chemical","Acetaldehyde",20.0,565.0,3.4700000286102295,"active","TD50 is harmonic mean of more than one positive test",44.0526008605957,,"",2.0,"acetaldehyde","",,"active","inactive",,"IKHGUXGNUITLKF-UHFFFAOYAB","","multisite active; multisex active; multispecies active","75-07-0",20002.0,"","","C2H4O",153.0,"single chemical compound",1.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","3_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETALDEHYDE.html","","active",,"defined organic","nasal cavity","oral cavity","","","","CC=O","","","nasal cavity; oral cavity",12.800000190734863,"TD50 is harmonic mean of more than one positive test","rat; hamster","nasal cavity",39224.0,
5
+ "CC=NN(C)C=O","InChI=1/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+","active","tested chemical","Acetaldehyde methylformylhydrazone",,,,"active","",100.12000274658203,,"",3.0,"N'-[(1E)-ethylidene]-N-methylformic hydrazide","",,"","inactive",46.0,"IMAGWKUTFZRWSB-HWKANZROBR","","multisite active; multisex active","16568-02-8",20003.0,"lung; preputial gland","","C4H8N2O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","4_CPDBAS_v5d",0.025100000202655792,"","http://potency.berkeley.edu/chempages/ACETALDEHYDE%20METHYLFORMYLHYDRAZONE.html","TD50 is harmonic mean of more than one positive test","",2.509999990463257,"defined organic","","","","clitoral gland; lung; stomach","","CC=NN(C)C=O","active","","",,"","mouse","",39225.0,
6
+ "CC=NO","InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+","","tested chemical","Acetaldoxime",0.0,,,"inactive","no positive results",59.06719970703125,,"",4.0,"(1E)-acetaldehyde oxime","",,"inactive","inactive",,"FZENGILVLUJGJX-NSCUHMNNBP","","","107-29-9",20004.0,"","","C2H5NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","5_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETALDOXIME.html","","",,"defined organic","no positive results","","","","","CC=NO","","","",,"","rat","",20004.0,
7
+ "CC(=O)N","InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2","active","tested chemical","Acetamide",21.0,,3.049999952316284,"active","TD50 is harmonic mean of more than one positive test",59.06719970703125,,"",5.0,"acetamide","",,"active","inactive",9.0,"DLFVBJFMPXGRIB-ZZOWFUDICC","","multisite active; multisex active; multispecies active","60-35-5",20005.0,"hematopoietic system","","C2H5NO",180.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","6_CPDBAS_v5d",51.0,"","http://potency.berkeley.edu/chempages/ACETAMIDE.html","","",3010.0,"defined organic","liver","","","no positive results","","CC(=O)N","active","","",,"","rat; mouse","liver",20005.0,
8
+ "C1(=CC=C(C=C1)O)NC(C)=O","InChI=1/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)/f/h9H","active","tested chemical","Acetaminophen",20.0,,3.2699999809265137,"active","TD50 is harmonic mean of more than one positive test",151.16259765625,,"",6.0,"N-(4-hydroxyphenyl)acetamide","TR 394; final call in CPDB differs due to additional data",,"active","inactive",17.0,"RZVAJINKPMORJF-BGGKNDAXCW","","multisite active; multisex active; multispecies active","103-90-2",20006.0,"liver","","C8H9NO2",495.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","7_CPDBAS_v5d",10.699999809265137,"","http://potency.berkeley.edu/chempages/ACETAMINOPHEN.html","TD50 is harmonic mean of more than one positive test","",1620.0,"defined organic","liver; urinary bladder","","","liver","","C1(=CC=C(C=C1)O)NC(C)=O","active","","",,"","rat; mouse","liver; urinary bladder",20006.0,
9
+ "O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2","InChI=1/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)/f/h16-17H","inactive","tested chemical","Acetohexamide",0.0,,,"inactive","no positive results",324.3952941894531,,"",7.0,"4-acetyl-N-[(cyclohexylamino)carbonyl]benzenesulfonamide","TR 050",,"inactive","inactive",0.0,"VGZSUPCWNCWDAN-XQMQJMAZCC","","multisex inactive; multispecies inactive","968-81-0",20007.0,"no positive results","","C15H20N2O4S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","8_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETOHEXAMIDE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2","inactive","","",,"","rat; mouse","no positive results",20007.0,
10
+ "C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]","InChI=1/C10H10N4O3S/c1-6(2)12-13-10-11-5-8(18-10)7-3-4-9(17-7)14(15)16/h3-5H,1-2H3,(H,11,13)/f/h13H","","tested chemical","Acetone[4-(5-nitro-2-furyl)-2-thiazolyl] hydrazone",43.0,,0.022700000554323196,"active","",266.27398681640625,,"",8.0,"propan-2-one [5-(5-nitrofuran-2-yl)-1,3-thiazol-2-yl]hydrazone","",,"active","",,"CUWVNOSSZYUJAE-NDKGDYFDCK","","","18523-69-8",20008.0,"","","C10H10N4O3S",6.050000190734863,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","9_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETONE[4-(5-NITRO-2-FURYL)-2-THIAZOLYL]HYDRAZONE.html","","",,"defined organic","","","","","","C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-]","","","",,"","rat","stomach",20008.0,
11
+ "CC#N","InChI=1/C2H3N/c1-2-3/h1H3","inactive","tested chemical","Acetonitrile ",0.0,,,"inactive","no positive results",41.05189895629883,,"",9.0,"acetonitrile","TR 447",,"inactive","inactive",0.0,"WEVYAHXRMPXWCK-UHFFFAOYAJ","","multisex inactive; multispecies inactive","75-05-8",20009.0,"no positive results","","C2H3N",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","10_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETONITRILE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","CC#N","inactive","","",,"","rat; mouse","no positive results",20009.0,
12
+ "CC(=NO)C","InChI=1/C3H7NO/c1-3(2)4-5/h5H,1-2H3","","tested chemical","Acetoxime",34.0,,0.16599999368190765,"active","",73.09380340576172,,"",10.0,"propan-2-one oxime","",,"active","",,"PXAJQJMDEXJWFB-UHFFFAOYAK","","","127-06-0",20010.0,"","","C3H7NO",12.100000381469727,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","11_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACETOXIME.html","","",,"defined organic","liver","","","","","CC(=NO)C","","","",,"","rat","no positive results",20010.0,
13
+ "O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C","InChI=1/C12H12O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h3-6,10H,1,7H2,2H3","","tested chemical","1'-Acetoxysafrole",35.0,,0.11400000005960464,"active","TD50 is harmonic mean of more than one positive test",220.22129821777344,,"",11.0,"1-(1,3-benzodioxol-5-yl)prop-2-en-1-yl acetate","",,"active","active",0.0,"TXUCQVJZBXYDKH-UHFFFAOYAY","","","34627-78-6",20011.0,"no positive results","","C12H12O4",25.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","12_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1'-ACETOXYSAFROLE.html","no positive results","",,"defined organic","stomach","","","","","O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C","inactive","","",,"","rat; mouse","",39226.0,
14
+ "N(NC(C)=O)C1=CC=C(C=C1)CO","InChI=1/C9H12N2O2/c1-7(13)10-11-9-4-2-8(6-12)3-5-9/h2-5,11-12H,6H2,1H3,(H,10,13)/f/h10H","active","tested chemical","N'-Acetyl-4-(hydroxymethyl) phenylhydrazine",,,,"active","",180.20599365234375,,"",12.0,"N'-[4-(hydroxymethyl)phenyl]acetohydrazide","",,"","",27.0,"UFFJUAYKLIGSJF-KZFATGLACR","","multisite active; multisex active","65734-38-5",20012.0,"lung; vascular system","","C9H12N2O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","13_CPDBAS_v5d",1.340000033378601,"","http://potency.berkeley.edu/chempages/N'-ACETYL-4-(HYDROXYMETHYL)PHENYLHYDRAZINE.html","TD50 is harmonic mean of more than one positive test","",241.0,"defined organic","","","","lung; vascular system","","N(NC(C)=O)C1=CC=C(C=C1)CO","active","","",,"","mouse","",20012.0,
15
+ "N(NC(C)=O)C(C1=CC=NC=C1)=O","InChI=1/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/f/h10-11H","active","tested chemical","1-Acetyl-2-isonicotinoylhydrazine",,,,"active","",179.17799377441406,,"",13.0,"N'-acetylpyridine-4-carbohydrazide","",,"","",25.0,"CVBGNAKQQUWBQV-PZWAIHAUCF","","multisex active","1078-38-2",20013.0,"lung","","C8H9N3O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","14_CPDBAS_v5d",1.840000033378601,"","http://potency.berkeley.edu/chempages/1-ACETYL-2-ISONICOTINOYLHYDRAZINE.html","TD50 is harmonic mean of more than one positive test","",330.0,"defined organic","","","","lung","","N(NC(C)=O)C(C1=CC=NC=C1)=O","active","","",,"","mouse","",20013.0,
16
+ "O=C1C(C(=O)OC(=C1)C)C(=O)C","InChI=1/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3","inactive","tested chemical","3-Acetyl-6-methyl-2,4-pyrandione",,,,"inactive","",168.1488037109375,,"",14.0,"3-acetyl-6-methyl-2H-pyran-2,4(3H)-dione","",,"","",0.0,"PGRHXDWITVMQBC-UHFFFAOYAH","tautomers","multisex inactive","520-45-6",20014.0,"no positive results","","C8H8O4",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","15_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/3-ACETYL-6-METHYL-2,4-PYRANDIONE.html","no positive results","",,"defined organic","","","","no positive results","","O=C1C(C(=O)OC(=C1)C)C(=O)C","inactive","","",,"","mouse","",20014.0,
17
+ "C1(NNC(C)=O)=CC=CC=C1","InChI=1/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)/f/h9H","active","tested chemical","1-Acetyl-2-phenylhydrazine",,,,"active","",150.17779541015625,,"",15.0,"N'-phenylacetohydrazide","",,"","active",34.0,"UICBCXONCUFSOI-BGGKNDAXCP","","multisex active","114-83-0",20015.0,"vascular system","","C8H10N2O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","16_CPDBAS_v5d",0.3409999907016754,"","http://potency.berkeley.edu/chempages/1-ACETYL-2-PHENYLHYDRAZINE.html","TD50 is harmonic mean of more than one positive test","",51.20000076293945,"defined organic","","","","vascular system","","C1(NNC(C)=O)=CC=CC=C1","active","","",,"","mouse","",20015.0,
18
+ "CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2","InChI=1/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16)/f/h15H","","tested chemical","4-Acetylaminobiphenyl",49.0,,0.00559999980032444,"active","",211.26280212402344,,"",16.0,"N-biphenyl-4-ylacetamide","",,"active","",,"SVLDILRDQOVJED-YAQRNVERCM","","","4075-79-0",20016.0,"","","C14H13NO",1.1799999475479126,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","17_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-ACETYLAMINOBIPHENYL.html","","",,"defined organic","","","","","","CC(=O)NC1=CC=C(C=C1)C2=CC=CC=C2","","","",,"","rat","mammary gland",39243.0,
19
+ "CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1","InChI=1/C15H13NO/c1-10(17)16-15-8-4-7-13-12-6-3-2-5-11(12)9-14(13)15/h2-8H,9H2,1H3,(H,16,17)/f/h16H","","tested chemical","1-Acetylaminofluorene",0.0,,,"inactive","no positive results",223.2738037109375,,"",17.0,"N-9H-fluoren-1-ylacetamide","",,"inactive","",,"POECHIXSIXBYKI-WYUMXYHSCQ","","","28314-03-6",20017.0,"","","C15H13NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","18_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-ACETYLAMINOFLUORENE.html","","",,"defined organic","","","","","","CC(=O)NC1=C2CC3=CC=CC=C3C2=CC=C1","","","",,"","rat","no positive results",20017.0,
20
+ "C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O","InChI=1/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)/f/h16H","active","tested chemical","2-Acetylaminofluorene",49.0,17.399999618530273,0.005499999970197678,"active","TD50 is harmonic mean of more than one positive test",223.26980590820312,,"",18.0,"N-9H-fluoren-2-ylacetamide","",,"active","active",45.0,"CZIHNRWJTSTCEX-WYUMXYHSCF","","multisite active; multisex active; multispecies active","53-96-3",20018.0,"liver; urinary bladder","no positive results for Rhesus","C15H13NO",1.2200000286102295,"single chemical compound",53.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","no positive results","19_CPDBAS_v5d",0.03400000184774399,"inactive","http://potency.berkeley.edu/chempages/2-ACETYLAMINOFLUORENE.html","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results","active",7.590000152587891,"defined organic","liver; mammary gland; skin","no positive results","","liver; urinary bladder","","C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O","active","","liver",0.0778999999165535,"","rat; mouse; hamster; rhesus","liver; mammary gland; skin",39227.0,
21
+ "C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O","InChI=1/C15H13NO/c1-10(17)16-14-8-4-6-12-9-11-5-2-3-7-13(11)15(12)14/h2-8H,9H2,1H3,(H,16,17)/f/h16H","","tested chemical","4-Acetylaminofluorene",0.0,,,"inactive","no positive results",223.26980590820312,,"",19.0,"N-9H-fluoren-4-ylacetamide","",,"inactive","active",,"PHPWISAFHNEMSR-WYUMXYHSCU","","","28322-02-3",20019.0,"","","C15H13NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","20_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-ACETYLAMINOFLUORENE.html","","",,"defined organic","","","","","","C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O","","","",,"","rat","no positive results",20019.0,
22
+ "O=C(O)Cc1ccc(cc1)NC(C)=O","InChI=1/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/f/h11,13H","inactive","tested chemical","4-Acetylaminophenylacetic acid",0.0,,,"inactive","no positive results",193.19920349121094,,"",20.0,"[4-(acetylamino)phenyl]acetic acid","",,"inactive","",0.0,"MROJXXOCABQVEF-KZZMUEETCP","","multisex inactive; multispecies inactive","18699-02-0",20020.0,"no positive results","","C10H11NO3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a; Mouse added v2a","","21_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-ACETYLAMINOPHENYLACETIC%20ACID.html","no positive results","",,"defined organic","no positive results","","","no positive results","","O=C(O)Cc1ccc(cc1)NC(C)=O","inactive","","",,"","rat; mouse","no positive results",20020.0,
23
+ "CC(=O)N[C@@H](CS)C(=O)O","InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1/f/h6,8H","","tested chemical","N-acetylcysteine",0.0,,,"inactive","no positive results",163.1949005126953,,"",21.0,"N-acetyl-L-cysteine","",,"inactive","",,"PWKSKIMOESPYIA-JVBVHTJODB","stereochem","","616-91-1",20021.0,"","","C5H9NO3S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a","","22_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/N-ACETYLCYSTEINE.html","","",,"defined organic","no positive results","","","","","CC(=O)N[C@@H](CS)C(=O)O","","","",,"","rat","",20021.0,
24
+ "OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]","InChI=1/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)/f/h20H","active","tested chemical","Acifluorfen",,,,"active","",361.65728759765625,,"",22.0,"5-{[2-chloro-4-(trifluoromethyl)phenyl]oxy}-2-nitrobenzoic acid","",,"","",33.0,"NUFNQYOELLVIPL-UYBDAZJACV","","multisite active; multisex active","50594-66-6",20022.0,"liver; stomach","","C14H7ClF3NO5",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","23_CPDBAS_v5d",0.38999998569488525,"","http://potency.berkeley.edu/chempages/ACIFLUORFEN.html","TD50 is harmonic mean of more than one positive test","",141.0,"defined organic","","","","liver; stomach","","OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-]","active","","",,"","mouse","",20022.0,
25
+ "C=CC=O","InChI=1/C3H4O/c1-2-3-4/h2-3H,1H2","inactive","tested chemical","Acrolein ",0.0,,,"inactive","no positive results",56.06330108642578,,"",23.0,"acrylaldehyde","",,"inactive","active",0.0,"HGINCPLSRVDWNT-UHFFFAOYAQ","","multisex inactive; multispecies inactive","107-02-8",20023.0,"no positive results","","C3H4O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","24_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACROLEIN.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C=CC=O","inactive","","",,"","rat; mouse","no positive results",20023.0,
26
+ "C=CC(OCC)OCC","InChI=1/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3","inactive","tested chemical","Acrolein diethylacetal",0.0,,,"inactive","no positive results",130.1864013671875,,"",24.0,"3,3-bis(ethyloxy)prop-1-ene","",,"inactive","",,"MCIPQLOKVXSHTD-UHFFFAOYAI","","multisex inactive","3054-95-3",20024.0,"","","C7H14O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","25_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACROLEIN%20DIETHYLACETAL.html","","",,"defined organic","no positive results","","","","","C=CC(OCC)OCC","","","",,"","rat","no positive results",20024.0,
27
+ "C=C/C=N/O","InChI=1/C3H5NO/c1-2-3-4-5/h2-3,5H,1H2/b4-3+","inactive","tested chemical","Acrolein oxime",0.0,,,"inactive","no positive results",71.07859802246094,,"",25.0,"(1E)-prop-2-enal oxime","",,"inactive","",,"KMNIXISXZFPRDC-ONEGZZNKBI","","multisex inactive","5314-33-0",20025.0,"","","C3H5NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","26_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACROLEIN%20OXIME.html","","",,"defined organic","no positive results","","","","","C=C/C=N/O","","","",,"","rat","no positive results",20025.0,
28
+ "CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O","InChI=1/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3","active","tested chemical","Acronycine",55.0,,0.0015999999595806003,"active","positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test",321.36981201171875,,"",26.0,"3,3,12-trimethyl-6-(methyloxy)-3,12-dihydro-7H-pyrano[2,3-c]acridin-7-one","TR 49",,"active","",0.0,"SMPZPKRDRQOOHT-UHFFFAOYAD","","multisite active; multisex active","7008-42-6",20026.0,"NTP bioassay inadequate","","C20H19NO3",0.5049999952316284,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","ActivityOutcome_CPDBAS_Mouse modified v5d","","27_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACRONYCINE.html","only experiment is NCI NTP bioassay inadequate","",,"defined organic","bone; peritoneal cavity","","","NTP bioassay inadequate","","CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O","unspecified","","",,"","rat; mouse","mammary gland; peritoneal cavity",20026.0,
29
+ "NC(=O)C=C","InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/f/h4H2","active","tested chemical","Acrylamide ",39.0,,0.052799999713897705,"active","TD50 is harmonic mean of more than one positive test",71.0779037475586,,"",27.0,"acrylamide","",,"active","inactive",,"HRPVXLWXLXDGHG-LGEMBHMGCJ","","multisite active; multisex active","79-06-1",20027.0,"","","C3H5NO",3.75,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat modified v3a","","28_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACRYLAMIDE.html","","",,"defined organic","nervous system; peritoneal cavity; thyroid gland","","","","","NC(=O)C=C","","","",,"","rat","clitoral gland; mammary gland; nervous system; oral cavity; thyroid gland; uterus",20027.0,
30
+ "OC(=O)C=C","InChI=1/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/f/h4H","inactive","tested chemical","Acrylic acid",0.0,,,"inactive","no positive results",72.06269836425781,,"",28.0,"acrylic acid","",,"inactive","inactive",,"NIXOWILDQLNWCW-JLSKMEETCA","","multisex inactive","79-10-7",20028.0,"","","C3H4O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","29_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACRYLIC%20ACID.html","","",,"defined organic","no positive results","","","","","OC(=O)C=C","","","",,"","rat","no positive results",39229.0,
31
+ "C=CC#N","InChI=1/C3H3N/c1-2-3-4/h2H,1H2","active","tested chemical","Acrylonitrile ",31.0,,0.3179999887943268,"active","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results",53.062599182128906,,"",29.0,"acrylonitrile","",,"active","active",39.0,"NLHHRLWOUZZQLW-UHFFFAOYAG","","multisite active; multisex active","107-13-1",20029.0,"harderian gland; stomach","","C3H3N",16.899999618530273,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Mouse added v5a","","30_CPDBAS_v5d",0.11900000274181366,"","http://potency.berkeley.edu/chempages/ACRYLONITRILE.html","TD50 is harmonic mean of more than one positive test","",6.320000171661377,"defined organic","ear Zymbals gland; nervous system; oral cavity; small intestine; stomach","","","harderian gland; stomach","","C=CC#N","active","","",,"","rat; mouse","ear Zymbals gland; mammary gland; nasal cavity; nervous system; oral cavity; small intestine; stomach",20029.0,
32
+ "O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N","InChI=1/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,43+,44+,45-,46-,49-,50-/m0/s1/f/h66-69H","","representative component in mixture","Actinomycin C",0.0,,,"inactive","no positive results",1269.443603515625,,"",30.0,"2-amino-4,6-dimethyl-3-oxo-N~9~-[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-N~1~-{(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6-(1-methylethyl)","",,"inactive","",,"QCXJFISCRQIYID-IFORFJDKDU","mixture of actinomycin C1 [50-76-0] (10%), actinomycin C2 [2612-14-8] (45%), and actinomycin C3 [6156-47-4] (45%), structure shown C2, stereochem","","8052-16-2",20030.0,"","","C63H88N12O16",,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","31_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACTINOMYCIN%20C.html","","",,"defined organic","no positive results","","","","","O=C(N[C@@H]([C@H](OC([C@@H]5[C@@H](C)C)=O)C)C(N[C@H]([C@@H](C)CC)C(N4CCC[C@@](C(N(C)CC(N5C)=O)=O)4[H])=O)=O)C(C(C(OC2=C(C)C=C3)=C(C)C1=O)=NC2=C3C(N[C@@H]([C@H](OC([C@@H]7[C@H](C)C)=O)C)C(N[C@H](C(C)C)C(N6CCC[C@@](C(N(C)CC(N7C)=O)=O)6[H])=O)=O)=O)=C1N","","","",,"","rat","",20030.0,
33
+ "C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C","InChI=1/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1/f/h65-68H","active","tested chemical","Actinomycin D",88.0,,0.0,"active","positive test results only by intraperitoneal or intravenous injection; TD50 is harmonic mean of more than one positive test",1255.4169921875,,"",31.0,"2-amino-4,6-dimethyl-3-oxo-N,N'-bis[(6S,9R,10S,13R,18aS)-2,5,9-trimethyl-6,13-bis(1-methylethyl)-1,4,7,11,14-pentaoxohexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-10-yl]-3H-phenoxazine-1,9-dicarboxamide","",,"active","inactive",,"RJURFGZVJUQBHK-HQANWYOLDQ","stereochem","multisex active","50-76-0",20031.0,"","","C62H86N12O16",0.0010999999940395355,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat_Note modified v5a","","32_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ACTINOMYCIN%20D.html","","",,"defined organic","peritoneal cavity","","","","","C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C","","","",,"","rat","peritoneal cavity",20031.0,
34
+ "NC(=O)CCCCC(=O)N","InChI=1/C6H12N2O2/c7-5(9)3-1-2-4-6(8)10/h1-4H2,(H2,7,9)(H2,8,10)/f/h7-8H2","inactive","tested chemical","Adipamide",0.0,,,"inactive","no positive results",144.1717071533203,,"",32.0,"hexanediamide","",,"inactive","inactive",0.0,"GVNWZKBFMFUVNX-UNXFWZPKCL","","multisex inactive; multispecies inactive","628-94-4",20032.0,"no positive results","","C6H12N2O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","33_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ADIPAMIDE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","NC(=O)CCCCC(=O)N","inactive","","",,"","rat; mouse","no positive results",20032.0,
35
+ "O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1","InChI=1/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/b8-6-/f/h12H2","active","tested chemical","AF-2",35.0,164.0,0.11800000071525574,"active","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results",248.1916046142578,,"",33.0,"(2Z)-2-(furan-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enamide","",,"active","active",31.0,"LYAHJFZLDZDIOH-SDXKRDFODJ","stereochem","multisite active; multisex active; multispecies active","3688-53-7",20033.0,"stomach","","C11H8N2O5",29.399999618530273,"single chemical compound",30.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","structure modified v5b","","34_CPDBAS_v5d",0.527999997138977,"","http://potency.berkeley.edu/chempages/AF-2.html","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results","active",131.0,"defined organic","mammary gland","stomach","","stomach","","O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1","active","","esophagus; stomach",0.6610000133514404,"TD50 is harmonic mean of more than one positive test","rat; mouse; hamster","mammary gland",20033.0,
36
+ "O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC","InChI=1/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3/t8-,9+,17-/m0/s1","","tested chemical","Aflatoxicol",78.0,,0.0,"active","",314.29400634765625,,"",34.0,"(1R,6aS,9aS)-1-hydroxy-4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromen-11(1H)-one","",,"active","active",,"WYIWLDSPNDMZIT-BTKFHORUBM","stereochem","","29611-03-8",20034.0,"","","C17H14O6",0.0024999999441206455,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","35_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AFLATOXICOL.html","","",,"defined organic","liver","","","","","O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC","","","",,"","rat","",20034.0,
37
+ "C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC","InChI=1/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3","active","tested chemical","Aflatoxin B1",77.0,,0.0,"active","TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable; greater than ten-fold variation among TD50 values for positive results",312.2735900878906,,"",35.0,"4-(methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione","",0.020099999383091927,"active","active",0.0,"OQIQSTLJSLGHID-UHFFFAOYAB","","multisite active; multisex active; multispecies active","1162-65-8",20035.0,"no positive results","Tree Shrew (TD50=0.0269; Target Sites=liver)","C17H12O6",0.0031999999191612005,"single chemical compound",,"TD50; Tumor Target Sites","gall bladder; liver; vascular system","parent","Carcinogenicity","TD50_Rat_Note modified v5a","gall bladder; liver; vascular system","36_CPDBAS_v5d",,"active","http://potency.berkeley.edu/chempages/AFLATOXIN%20B1.html","no positive results","",,"defined organic","kidney; large intestine; liver","","","no positive results","","C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC","inactive","","",,"","rat; mouse; rhesus; cynomolgus; tree shrew","large intestine; liver",20035.0,0.008200000040233135
38
+ "O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1","InChI=1/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3","active","representative component in mixture","Aflatoxin, crude",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",328.27301025390625,,"",36.0,"5-(methyloxy)-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]furo[2,3-h]pyrano[3,4-c]chromene-1,12-dione","",,"active","",50.0,"XWIYFDMXXLINPU-UHFFFAOYAD","mixture of aflatoxins, structure shown G1 [1165-39-5]","multisite active; multispecies active","1402-68-2",20036.0,"hematopoietic system","","C17H12O7",0.003000000026077032,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture","","37_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AFLATOXIN,%20CRUDE.html","","",0.34299999475479126,"defined organic","liver","","","","","O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1","active","","",,"","rat; mouse","",20036.0,
39
+ "","InChI=1//","inactive","no structure","Agar",0.0,,,"inactive","no positive results",,,"",,"","TR 230",,"inactive","",0.0,"MOSFIJXAXDLOML-UHFFFAOYAM","","multisex inactive; multispecies inactive","9002-18-0",20037.0,"no positive results","","",,"mixture or formulation",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","38_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AGAR.html","no positive results","",,"no structure","no positive results","","","no positive results","","","inactive","","",,"","rat; mouse","no positive results",20037.0,
40
+ "C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl","InChI=1/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)/f/h13H","inactive","tested chemical","Alclofenac",0.0,,,"inactive","no positive results",226.6562042236328,,"",38.0,"[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid","",,"inactive","",,"ARHWPKZXBHOEEE-NDKGDYFDCL","","multisex inactive","22131-79-9",20038.0,"","","C11H11ClO3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a","","39_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALCLOFENAC.html","","",,"defined organic","no positive results","","","","","C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl","","","",,"","rat","no positive results",20038.0,
41
+ "CC(C=NOC(=O)NC)(SC)C","InChI=1/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H","inactive","tested chemical","Aldicarb",0.0,,,"inactive","no positive results",190.2633056640625,,"",39.0,"(1E)-2-methyl-2-(methylthio)propanal O-[(methylamino)carbonyl]oxime","TR 136",,"inactive","inactive",0.0,"QGLZXHRNAYXIBU-RVKZGWQMDN","","multisex inactive; multispecies inactive","116-06-3",20039.0,"no positive results","","C7H14N2O2S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","40_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALDICARB.html","no positive results","",,"defined organic","no positive results","","","no positive results","","CC(C=NOC(=O)NC)(SC)C","inactive","","",,"","rat; mouse","no positive results",39223.0,
42
+ "ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2","InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2","","tested chemical","Aldrin",0.0,,,"active","no positive results",364.909912109375,,"liver",40.0,"1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene","TR 21; final call in CPDB differs due to additional data",,"inactive","inactive",56.0,"QBYJBZPUGVGKQQ-UHFFFAOYAT","stereochem","","309-00-2",20040.0,"liver","","C12H8Cl6",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","41_CPDBAS_v5d",0.0035000001080334187,"","http://potency.berkeley.edu/chempages/ALDRIN.html","TD50 is harmonic mean of more than one positive test","",1.2699999809265137,"defined organic","no positive results","","","","","ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2","active","","",,"","rat; mouse","no positive results",20040.0,
43
+ "O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)(O)=O","InChI=1/C18H30O3S.Na/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21;/h12-16H,3-11H2,1-2H3,(H,19,20,21);/q;+1/p-1/fC18H29O3S.Na/q-1;m","inactive","representative isomer in mixture","Alkylbenzenesulfonate, linear",0.0,,,"inactive","no positive results",348.4757995605469,,"",41.0,"sodium 4-(dodecan-2-yl)benzenesulfonate","",,"inactive","",,"GHRHULTYHYEOQB-MFZBKVKLCJ","mixture of C10-13 alkylbenzenesulfonates average 11.6; with phenyl attachment varying in apprpx equal amounts between C-2,3,4,5 or 6; structure shown C12 attached at C2","multisex inactive","42615-29-2",20041.0,"","","C18H29NaO3S",,"mixture or formulation",,"TD50; Tumor Target Sites","","salt Na","Carcinogenicity","structure modified v5b","","42_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALKYLBENZENESULFONATE,%20LINEAR.html","","",,"defined organic","no positive results","","","","","O=S(C1=CC=C(C(C)CCCCCCCCCC)C=C1)([O-])=O.[Na+]","","","",,"","rat","no positive results",20041.0,
44
+ "[O-][N+](C)(C)CCCCCCCCCC","InChI=1/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3","inactive","representative isomer in mixture","Alkyldimethylamine oxides, commercial grade",0.0,,,"inactive","no positive results",201.34890747070312,,"",42.0,"decyl(dimethyl)amine oxide","",,"inactive","",,"ZRKZFNZPJKEWPC-UHFFFAOYAU","mixture, C10-16 [70592-80-2], C12-18 [68955-55-5], C12-16 [68439-70-3], C14-18 [68390-99-8], structure shown C-12","multisex inactive","NOCAS",20042.0,"","","C12H27NO",,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","43_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALKYLDIMETHYLAMINE%20OXIDES,%20COMMERCIAL%20GRADE.html","","",,"defined organic","no positive results","","","","","[O-][N+](C)(C)CCCCCCCCCC","","","",,"","rat","no positive results",20042.0,
45
+ "O=C1C(NC(=O)N1)NC(=O)N","InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2","inactive","tested chemical","Allantoin",0.0,,,"inactive","no positive results",158.11639404296875,,"",43.0,"1-(2,5-dioxoimidazolidin-4-yl)urea","",,"inactive","",,"POJWUDADGALRAB-BANUENCFCI","","multisex inactive","97-59-6",20043.0,"","","C4H6N4O3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","44_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLANTOIN.html","","",,"defined organic","no positive results","","","","","O=C1C(NC(=O)N1)NC(=O)N","","","",,"","rat","no positive results",20043.0,
46
+ "C=CCO","InChI=1/C3H6O/c1-2-3-4/h2,4H,1,3H2","inactive","tested chemical","Allyl alcohol",0.0,,,"inactive","no positive results",58.0791015625,,"",44.0,"prop-2-en-1-ol","",,"inactive","inactive",,"XXROGKLTLUQVRX-UHFFFAOYAC","","multisex inactive","107-18-6",20044.0,"","","C3H6O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Mutagenicity_SAL_CPDB added v3a","","45_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLYL%20ALCOHOL.html","","",,"defined organic","no positive results","","","","","C=CCO","","","",,"","rat","no positive results",20044.0,
47
+ "C=CCCl","InChI=1/C3H5Cl/c1-2-3-4/h2H,1,3H2","inactive","tested chemical","Allyl chloride",0.0,,,"inactive","only experiment is NCI NTP bioassay inadequate",76.5248031616211,,"",45.0,"3-chloroprop-1-ene","TR 73",,"unspecified","active",0.0,"OSDWBNJEKMUWAV-UHFFFAOYAQ","","multisex inactive","107-05-1",20045.0,"no positive results","","C3H5Cl",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","ActivityOutcome_CPDBAS_Mouse modified v5d","","46_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLYL%20CHLORIDE.html","no positive results","",,"defined organic","NTP bioassay inadequate","","","no positive results","","C=CCCl","inactive","","",,"","rat; mouse","NTP bioassay inadequate",39231.0,
48
+ "C=CCOCC1CO1","InChI=1/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2","","tested chemical","Allyl glycidyl ether",0.0,,,"active","no positive results",114.14240264892578,,"",46.0,"2-[(allyloxy)methyl]oxirane","TR 376",,"inactive","active",26.0,"LSWYGACWGAICNM-UHFFFAOYAR","","","106-92-3",20046.0,"nasal cavity","","C6H10O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","47_CPDBAS_v5d",1.590000033378601,"","http://potency.berkeley.edu/chempages/ALLYL%20GLYCIDYL%20ETHER.html","","",182.0,"defined organic","no positive results","","","no positive results","","C=CCOCC1CO1","active","","",,"","rat; mouse","no positive results",39232.0,
49
+ "C=CCN=C=S","InChI=1/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2","","tested chemical","Allyl isothiocyanate",26.0,,0.9679999947547913,"active","",99.1541976928711,,"",47.0,"3-isothiocyanatoprop-1-ene","TR 234",,"active","active",0.0,"ZOJBYZNEUISWFT-UHFFFAOYAS","","","57-06-7",20047.0,"no positive results","","C4H5NS",96.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","48_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALLYL%20ISOTHIOCYANATE.html","no positive results","",,"defined organic","urinary bladder","","","no positive results","","C=CCN=C=S","inactive","","",,"","rat; mouse","no positive results",20047.0,
50
+ "O=C(CC(C)C)OCC=C","InChI=1/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3","active","tested chemical","Allyl isovalerate",26.0,,0.8650000095367432,"active","",142.1956024169922,,"",48.0,"allyl 3-methylbutanoate","TR 253",,"active","inactive",32.0,"HOMAGVUCNZNWBC-UHFFFAOYAF","","multisex active; multispecies active","2835-39-4",20048.0,"no positive results","","C8H14O2",123.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","49_CPDBAS_v5d",0.44200000166893005,"","http://potency.berkeley.edu/chempages/ALLYL%20ISOVALERATE.html","","",62.79999923706055,"defined organic","hematopoietic system","","","hematopoietic system","","O=C(CC(C)C)OCC=C","active","","",,"","rat; mouse","no positive results",39233.0,
51
+ "NC(=O)N(CC=C)N=O","InChI=1/C4H7N3O2/c1-2-3-7(6-9)4(5)8/h2H,1,3H2,(H2,5,8)/f/h5H2","active","tested chemical","1-Allyl-1-nitrosourea",52.0,,0.0026000000070780516,"active","TD50 is harmonic mean of more than one positive test",129.11819458007812,,"",49.0,"1-nitroso-1-prop-2-en-1-ylurea","",,"active","",,"WBBDVRPSJSJSPC-GLFQYTTQCA","","multisite active; multisex active","760-56-5",20049.0,"","","C4H7N3O2",0.3409999907016754,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","50_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-ALLYL-1-NITROSOUREA.html","","",,"defined organic","large intestine; lung; stomach","","","","","NC(=O)N(CC=C)N=O","","","",,"","rat","mammary gland; stomach; uterus",20049.0,
52
+ "C=CCNN","InChI=1/C3H8N2.ClH/c1-2-3-5-4;/h2,5H,1,3-4H2;1H","active","tested chemical","Allylhydrazine.HCl",,,,"active","",108.57050323486328,,"",50.0,"prop-2-en-1-ylhydrazine hydrochloride","",,"","",34.0,"PWGPATVPEGLIAN-UHFFFAOYAO","parent [7422-78-8]","multisite active; multisex active","52207-83-7",20050.0,"lung","","C3H9ClN2",,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","51_CPDBAS_v5d",0.3149999976158142,"","http://potency.berkeley.edu/chempages/ALLYLHYDRAZINE.HCl.html","TD50 is harmonic mean of more than one positive test","",34.20000076293945,"defined organic","","","","lung; vascular system","","C=CCNN.HCl","active","","",,"","mouse","",20050.0,
53
+ "","InChI=1/Al.K.2H2O4S/c;;2*1-5(2,3)4/h;;2*(H2,1,2,3,4)/q+3;+1;;/p-4/fAl.K.2O4S/q2m;2*-2","inactive","tested chemical","Aluminum potassium sulfate",0.0,,,"inactive","no positive results",258.18670654296875,,"",51.0,"aluminum potassium sulfate","",,"inactive","",0.0,"GRLPQNLYRHEGIJ-MHPHYJPNCZ","","multisex inactive; multispecies inactive","10043-67-1",20051.0,"no positive results","","AlKO8S2",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","52_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ALUMINUM%20POTASSIUM%20SULFATE.html","no positive results","",,"inorganic","no positive results","","","no positive results","","O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+]","inactive","","",,"","rat; mouse","no positive results",39234.0,
54
+ "O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N","InChI=1/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2","active","tested chemical","1-Amino-2,4-dibromoanthraquinone",35.0,,0.12099999934434891,"active","TD50 is harmonic mean of more than one positive test",381.0188903808594,,"",52.0,"1-amino-2,4-dibromo-9,10-anthraquinone","TR 383",,"active","active",27.0,"ZINRVIQBCHAZMM-UHFFFAOYAC","","multisite active; multisex active; multispecies active","81-49-2",20052.0,"liver; lung; stomach","","C14H7Br2NO2",46.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","53_CPDBAS_v5d",1.25,"","http://potency.berkeley.edu/chempages/1-AMINO-2,4-DIBROMOANTHRAQUINONE.html","TD50 is harmonic mean of more than one positive test","",477.0,"defined organic","kidney; large intestine; liver; urinary bladder","","","liver; lung; stomach","","O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N","active","","",,"","rat; mouse","kidney; large intestine; liver; urinary bladder",39235.0,
55
+ "NC1=C(C=CC(=C1)NC(=O)C)OCC","InChI=1/C10H14N2O2/c1-3-14-10-5-4-8(6-9(10)11)12-7(2)13/h4-6H,3,11H2,1-2H3,(H,12,13)/f/h12H","","tested chemical","3-Amino-4-ethoxyacetanilide",0.0,,,"active","no positive results",194.2303924560547,,"",53.0,"N-[3-amino-4-(ethyloxy)phenyl]acetamide","TR 112",,"inactive","active",17.0,"XTXFAVHDQCHWCS-XWKXFZRBCV","","","17026-81-2",20053.0,"thyroid gland","","C10H14N2O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","54_CPDBAS_v5d",10.699999809265137,"","http://potency.berkeley.edu/chempages/3-AMINO-4-ETHOXYACETANILIDE.html","","",2070.0,"defined organic","no positive results","","","no positive results","","NC1=C(C=CC(=C1)NC(=O)C)OCC","active","","",,"","rat; mouse","no positive results",20053.0,
56
+ "CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)","InChI=1/C14H14N2.ClH/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16;/h3-9H,2,15H2,1H3;1H","active","tested chemical","3-Amino-9-ethylcarbazole.HCl",32.0,,0.23199999332427979,"active","TD50 is harmonic mean of more than one positive test",246.7353057861328,,"",54.0,"9-ethyl-9H-carbazol-3-amine hydrochloride","TR 93",,"active","active",37.0,"UUYSTZWIFZYHRM-UHFFFAOYAB","parent [132-32-1]","multisite active; multisex active; multispecies active","6109-97-3",20054.0,"liver","","C14H15ClN2",57.20000076293945,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","55_CPDBAS_v5d",0.15600000321865082,"","http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE.HCl.html","TD50 is harmonic mean of more than one positive test","",38.599998474121094,"defined organic","ear Zymbals gland; liver; skin","","","liver","","CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl","active","","",,"","rat; mouse","ear Zymbals gland; liver; uterus",20054.0,
57
+ "CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)","InChI=1/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3","active","representative component in mixture","3-Amino-9-ethylcarbazole mixture",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",210.27439880371094,,"",55.0,"9-ethyl-9H-carbazol-3-amine","TR 93",,"active","active",50.0,"OXEUETBFKVCRNP-UHFFFAOYAV","mixture, structure shown 3-Amino-9-ethylcarbazole [132-32-1]","multisite active; multisex active; multispecies active","NOCAS",20055.0,"liver","","C14H15N2",26.399999618530273,"mixture or formulation",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture","","56_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/3-AMINO-9-ETHYLCARBAZOLE%20MIXTURE.html","TD50 is harmonic mean of more than one positive test","",38.0,"defined organic","ear Zymbals gland; liver; skin","","","liver","","CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N)","active","","",,"","rat; mouse","ear Zymbals gland",20055.0,
58
+ "N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1","InChI=1/C9H14N8S3/c10-6-7(17-20-16-6)13-1-2-18-3-5-4-19-9(14-5)15-8(11)12/h4H,1-3H2,(H2,10,16)(H,13,17)(H4,11,12,14,15)/f/h11,13,15H,10,12H2","active","tested chemical","3-Amino-4-[2-[(2-guanidinothiazol-4-yl)methylthio], ethylamino]-1,2,5-thiadiazole",14.0,,15.100000381469727,"active","TD50 is harmonic mean of more than one positive test",330.4560852050781,,"",56.0,"1-{4-[({2-[(4-amino-1,2,5-thiadiazol-3-yl)amino]ethyl}sulfanyl)methyl]-1,3-thiazol-2-yl}guanidine","",,"active","",,"MOMKQYRYLQUFMV-GVMYFUFNCD","BL-6341","multisex active","78441-84-6",20056.0,"","","C9H14N8S3",4990.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v2a; CPDB lists HCl complex in some instances in tables but referenced study for this chemical does not specify HCl complex - parent is assumed correct","","57_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/3-AMINO-4-[2-[(2-GUANIDINOTHIAZOL-4-YL)METHYLTHIO].html","","",,"defined organic","stomach","","","","","N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1","","","",,"","rat","stomach",39236.0,
59
+ "O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N","InChI=1/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3","active","tested chemical","1-Amino-2-methylanthraquinone",32.0,,0.25,"active","TD50 is harmonic mean of more than one positive test",237.2532958984375,,"",57.0,"1-amino-2-methylanthracene-9,10-dione","TR 111",,"active","active",30.0,"ZLCUIOWQYBYEBG-UHFFFAOYAP","C.I. 60700","multisite active; multisex active; multispecies active","82-28-0",20057.0,"no positive results","","C15H11NO2",59.20000076293945,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","58_CPDBAS_v5d",0.7329999804496765,"","http://potency.berkeley.edu/chempages/1-AMINO-2-METHYLANTHRAQUINONE.html","","",174.0,"defined organic","kidney; liver","","","liver","","O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N","active","","",,"","rat; mouse","liver",20057.0,
60
+ "O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N","InChI=1/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2","active","tested chemical","2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole",44.0,,0.018699999898672104,"active","",196.1219940185547,,"",58.0,"5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine","",,"active","",,"VTWQUFUBSCXPOW-IAUQMDSZCD","","multisite active","3775-55-1",20058.0,"","","C6H4N4O4",3.6700000762939453,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","59_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOLE.html","","",,"defined organic","","","","","","O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N","","","",,"","rat","kidney; lung; mammary gland; stomach",20058.0,
61
+ "NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1","InChI=1/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)/f/h7H2","active","tested chemical","2-Amino-5-(5-nitro-2-furyl)-1,3,4-thiadiazole",52.0,,0.003100000089034438,"active","",212.18260192871094,,"",59.0,"5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-amine","",,"active","",,"SXZZHGJWUBJKHH-IAUQMDSZCG","","multisite active","712-68-5",20059.0,"","","C6H4N4O3S",0.6620000004768372,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","60_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-(5-NITRO-2-FURYL)-1,3,4-THIADIAZOLE.html","","",,"defined organic","","","","","","NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1","","","",,"","rat","kidney; lung; mammary gland; stomach",20059.0,
62
+ "NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1","InChI=1/C7H5N3O3S/c8-7-9-4(3-14-7)5-1-2-6(13-5)10(11)12/h1-3H,(H2,8,9)/f/h8H2","active","tested chemical","2-Amino-4-(5-nitro-2-furyl)thiazole",42.0,,0.027699999511241913,"active","",211.19479370117188,,"",60.0,"4-(5-nitrofuran-2-yl)-1,3-thiazol-2-amine","",,"active","active",44.0,"ZAVLMIGIVYJYMU-FSHFIPFOCT","","multisite active; multispecies active","38514-71-5",20060.0,"","","C7H5N3O3S",5.849999904632568,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","61_CPDBAS_v5d",0.037300001829862595,"","http://potency.berkeley.edu/chempages/2-AMINO-4-(5-NITRO-2-FURYL)THIAZOLE.html","","",7.869999885559082,"defined organic","","","","stomach","","NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1","active","","",,"","rat; mouse","stomach; urinary bladder",39237.0,
63
+ "NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1","InChI=1/C8H6N4O4/c9-8-10-6(11-16-8)3-1-5-2-4-7(15-5)12(13)14/h1-4H,(H2,9,10,11)/b3-1+/f/h9H2","active","tested chemical","trans-5-Amino-3[2-(5-nitro-2-furyl)vinyl]-1,2,4-oxadiazole",,,,"active","",222.15980529785156,,"",61.0,"3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,2,4-oxadiazol-5-amine","",,"","",32.0,"RMZNNIOKNRDECR-OYGOROAMDP","stereochem","multisite active; multisex active","28754-68-9",20061.0,"hematopoietic system; stomach","","C8H6N4O4",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","62_CPDBAS_v5d",0.5040000081062317,"","http://potency.berkeley.edu/chempages/trans-5-AMINO-3[2-(5-NITRO-2-FURYL)VINYL]-1,2,4-OX.html","TD50 is harmonic mean of more than one positive test","",112.0,"defined organic","","","","hematopoietic system; stomach","","NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1","active","","",,"","mouse","",20061.0,
64
+ "O=[N+](C1=CC(=C(C=C1)O)N)[O-]","InChI=1/C6H6N2O3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H,7H2","","tested chemical","2-Amino-4-nitrophenol",18.0,,5.440000057220459,"active","",154.12339782714844,,"",62.0,"2-amino-4-nitrophenol","TR 339",,"active","active",0.0,"VLZVIIYRNMWPSN-UHFFFAOYAN","","","99-57-0",20062.0,"no positive results","","C6H6N2O3",839.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","63_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-4-NITROPHENOL.html","no positive results","",,"defined organic","kidney","","","no positive results","","O=[N+](C1=CC(=C(C=C1)O)N)[O-]","inactive","","",,"","rat; mouse","no positive results",20062.0,
65
+ "O=[N+](C1=CC(=C(C=C1)N)O)[O-]","InChI=1/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2","","tested chemical","2-Amino-5-nitrophenol",27.0,,0.7200000286102295,"active","",154.12339782714844,,"",63.0,"2-amino-5-nitrophenol","TR 334",,"active","active",0.0,"DOPJTDJKZNWLRB-UHFFFAOYAU","","","121-88-0",20063.0,"no positive results","","C6H6N2O3",111.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","64_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-NITROPHENOL.html","no positive results","",,"defined organic","pancreas","","","no positive results","","O=[N+](C1=CC(=C(C=C1)N)O)[O-]","inactive","","",,"","rat; mouse","no positive results",20063.0,
66
+ "OC1=C(C=C(C=C1)N)[N+](=O)[O-]","InChI=1/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2","","tested chemical","4-Amino-2-nitrophenol",23.0,,2.0,"active","",154.12339782714844,,"",64.0,"4-amino-2-nitrophenol","TR 94",,"active","active",0.0,"WHODQVWERNSQEO-UHFFFAOYAM","","","119-34-6",20064.0,"no positive results","","C6H6N2O3",309.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","65_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-AMINO-2-NITROPHENOL.html","no positive results","",,"defined organic","urinary bladder","","","no positive results","","OC1=C(C=C(C=C1)N)[N+](=O)[O-]","inactive","","",,"","rat; mouse","no positive results",20064.0,
67
+ "NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1","InChI=1/C9H7N3O2S/c10-9-11-8(5-15-9)6-1-3-7(4-2-6)12(13)14/h1-5H,(H2,10,11)/f/h10H2","","tested chemical","2-Amino-4-(p-nitrophenyl)thiazole",,,,"active","",221.2332000732422,,"",65.0,"4-(4-nitrophenyl)-1,3-thiazol-2-amine","",,"","",43.0,"RIKJWJIWXCUKQV-GIMVELNWCN","","","2104-09-8",20065.0,"","","C9H7N3O2S",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","66_CPDBAS_v5d",0.04500000178813934,"","http://potency.berkeley.edu/chempages/2-AMINO-4-(p-NITROPHENYL)THIAZOLE.html","","",9.949999809265137,"defined organic","","","","hematopoietic system","","NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1","active","","",,"","mouse","",39238.0,
68
+ "O=[N+](C1=CN=C(S1)N)[O-]","InChI=1/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)/f/h4H2","active","tested chemical","2-Amino-5-nitrothiazole",31.0,,0.3070000112056732,"active","",145.13980102539062,,"",66.0,"5-nitro-1,3-thiazol-2-amine","TR 53; final call in CPDB differs due to additional data; NTP-assigned level of evidence of carcinogenicity is "positive" in male rat; noting that "these experiments were particularly difficult to evaluate".",,"active","active",0.0,"MIHADVKEHAFNPG-LGEMBHMGCP","","multisite active","121-66-4",20066.0,"no positive results","","C3H3N3O2S",44.599998474121094,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TargetSites_Rat_Male modified v5d","","67_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-NITROTHIAZOLE.html","no positive results","",,"defined organic","no positive results - CPDB evaluation based on NCI Technical Report","","","no positive results","","O=[N+](C1=CN=C(S1)N)[O-]","inactive","","",,"","rat; mouse","kidney; lung; mammary gland",20066.0,
69
+ "NC1=NC(C(C2=CC=CC=C2)O1)=O","InChI=1/C9H8N2O2.Mg.2H2O/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;;;/h1-5,7H,(H2,10,11,12);;2*1H2/q;+2;;/p-2/fC9H8N2O2.Mg.2HO/h10H2;;2*1h/q;m;2*-1/rC9H8N2O2.H2MgO2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6;2-1-3/h1-5,7H,(H2,10,11,12);2-3H/f/h10H2;","","tested chemical","2-Amino-5-phenyl-2-oxazolin-4-one + Mg(OH)2",0.0,,,"inactive","no positive results",234.49400329589844,,"",67.0,"2-amino-5-phenyl-1,3-oxazol-4(5H)-one - dihydroxymagnesium (1:1)","",,"inactive","",,"JOPOQPCBCUIPFX-VWMXNRJTCY","parent [2152-34-3]","","18968-99-5",20067.0,"","","C9H10MgN2O4",,"single chemical compound",,"TD50; Tumor Target Sites","","complex Mg(OH)2","Carcinogenicity","","","68_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2-AMINO-5-PHENYL-2-OXAZOLIN-4-ONE%20+%20Mg(OH)2.html","","",,"defined organic","","","","","","NC1=NC(C(C2=CC=CC=C2)O1)=O.O[Mg]O","","","",,"","rat","no positive results",20067.0,
70
+ "O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N","InChI=1/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2","active","tested chemical","2-Aminoanthraquinone ",29.0,,0.4519999921321869,"active","",223.226806640625,,"",68.0,"2-amino-9,10-anthraquinone","TR 144",,"active","active",20.0,"XOGPDSATLSAZEK-UHFFFAOYAH","","multisite active; multisex active; multispecies active","117-79-3",20068.0,"liver","","C14H9NO2",101.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","69_CPDBAS_v5d",5.329999923706055,"","http://potency.berkeley.edu/chempages/2-AMINOANTHRAQUINONE.html","TD50 is harmonic mean of more than one positive test","",1190.0,"defined organic","liver","","","hematopoietic system; liver","","O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N","active","","",,"","rat; mouse","no positive results",20068.0,
71
+ "CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C","InChI=1/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3/b17-16+","active","tested chemical","o-Aminoazotoluene",44.0,,0.017899999395012856,"active","TD50 is harmonic mean of more than one positive test",225.28900146484375,,"",69.0,"2-methyl-4-[(E)-(2-methylphenyl)diazenyl]aniline","",,"active","active",0.0,"PFRYFZZSECNQOL-WUKNDPDIBU","","multisex active","97-56-3",20069.0,"no positive results","","C14H15N3",4.039999961853027,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","70_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/o-AMINOAZOTOLUENE.html","no positive results","",,"defined organic","liver","","","","","CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C","inactive","","",,"","rat; mouse","liver",20069.0,
72
+ "OC(=O)CCCCCN","InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H","","tested chemical","6-Aminocaproic acid",0.0,,,"inactive","no positive results",131.1741943359375,,"",70.0,"6-aminohexanoic acid","",,"inactive","",,"SLXKOJJOQWFEFD-FZOZFQFYCD","","","60-32-2",20070.0,"","","C6H13NO2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","71_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/6-AMINOCAPROIC%20ACID.html","","",,"defined organic","no positive results","","","","","OC(=O)CCCCCN","","","",,"","rat","",20070.0,
73
+ "NC1=CC=C(C=C1)C2=CC=CC=C2","InChI=1/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2","active","tested chemical","4-Aminodiphenyl",,,,"active","",169.22239685058594,,"",71.0,"biphenyl-4-amine","",,"","active",50.0,"DMVOXQPQNTYEKQ-UHFFFAOYAX","","multisite active; multisex active","92-67-1",20071.0,"liver; urinary bladder","","C12H11N",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","72_CPDBAS_v5d",0.012400000356137753,"","http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.html","TD50 is harmonic mean of more than one positive test","",2.0999999046325684,"defined organic","","","","liver; urinary bladder","","NC1=CC=C(C=C1)C2=CC=CC=C2","active","","",,"","mouse","",20071.0,
74
+ "NC1(=CC=C(C=C1)C2=CC=CC=C2)","InChI=1/C12H11N.ClH/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-9H,13H2;1H","","tested chemical","4-Aminodiphenyl.HCl",50.0,,0.004800000227987766,"active","",205.68649291992188,,"",72.0,"biphenyl-4-amine hydrochloride","",,"active","active",,"GUHXYHYUBFCYGJ-UHFFFAOYAT","parent [92-67-1]","","2113-61-3",20072.0,"","","C12H12ClN",0.9800000190734863,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","73_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/4-AMINODIPHENYL.HCl.html","","",,"defined organic","","","","","","NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl","","","",,"","rat","mammary gland",20072.0,
75
+ "NC3=CC1=C(C=C3)OC2=C1C=CC=C2","InChI=1/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2","active","tested chemical","2-Aminodiphenylene oxide",,,,"active","",183.20919799804688,,"",73.0,"dibenzo[b,d]furan-2-amine","",,"","",47.0,"FFYZMBQLAYDJIG-UHFFFAOYAK","","multisite active; multisex active","3693-22-9",20073.0,"liver; urinary bladder","","C12H9NO",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","74_CPDBAS_v5d",0.023099999874830246,"","http://potency.berkeley.edu/chempages/2-AMINODIPHENYLENE%20OXIDE.html","TD50 is harmonic mean of more than one positive test; harmonic mean of TD50 includes a value for upper 99% confidence limit from study with 100% tumor incidence but no lifetable","",4.239999771118164,"defined organic","","","","liver","","NC3=CC1=C(C=C3)OC2=C1C=CC=C2","active","","",,"","mouse","",39239.0,
76
+ "NCC1(CC(=O)O)CCCCC1","InChI=1/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)/f/h11H","","tested chemical","1-(Aminomethyl)cyclohexaneacetic acid",10.0,,34.20000076293945,"active","",171.23880004882812,,"",74.0,"[1-(aminomethyl)cyclohexyl]acetic acid","",,"active","",,"UGJMXCAKCUNAIE-WXRBYKJCCG","","","60142-96-3",20074.0,"","","C9H17NO2",5850.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","Rat added v3a","","75_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-(AMINOMETHYL)CYCLOHEXANEACETIC%20ACID.html","","",,"defined organic","pancreas","","","","","NCC1(CC(=O)O)CCCCC1","","","",,"","rat","no positive results",20074.0,
77
+ "OCCN(CCO)c1ccc(N)cc1","InChI=1/C10H16N2O2.H2O4S/c11-9-1-3-10(4-2-9)12(5-7-13)6-8-14;1-5(2,3)4/h1-4,13-14H,5-8,11H2;(H2,1,2,3,4)/f/h;1-2H","inactive","tested chemical","2,2'-[(4-Aminophenyl)imino]bisethanol sulfate",0.0,,,"inactive","no positive results",294.32470703125,,"",75.0,"2,2'-[(4-aminophenyl)imino]diethanol sulfate (salt)","",,"inactive","",,"KMCFMEHSEWDYKG-ATDHBCBACR","parent [7575-35-1]","multisex inactive","54381-16-7",20075.0,"","","C10H18N2O6S",,"single chemical compound",,"TD50; Tumor Target Sites","","complex H2SO4","Carcinogenicity","Rat added v2a","","76_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/2,2'-[(4-AMINOPHENYL)IMINO]BISETHANOL%20SULFATE.html","","",,"defined organic","no positive results","","","","","OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1","","","",,"","rat","no positive results",20075.0,
78
+ "C1(N=CNN=1)N","InChI=1/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/f/h5H,3H2","active","tested chemical","3-Aminotriazole",35.0,,0.11800000071525574,"active","TD50 is harmonic mean of more than one positive test",84.08000183105469,,"",76.0,"1H-1,2,4-triazol-3-amine","",,"active","inactive",34.0,"KLSJWNVTNUYHDU-YPUDGCQOCD","tautomers","multisite active; multisex active; multispecies active","61-82-5",20076.0,"liver","","C2H4N4",9.9399995803833,"single chemical compound",0.0,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","77_CPDBAS_v5d",0.3009999990463257,"","http://potency.berkeley.edu/chempages/3-AMINOTRIAZOLE.html","TD50 is harmonic mean of more than one positive test","inactive",25.299999237060547,"defined organic","thyroid gland","no positive results","","liver","","C1(N=CNN=1)N","active","","no positive results",,"no positive results","rat; mouse; hamster","pituitary gland; thyroid gland",20076.0,
79
+ "OC(=O)CCCCCCCCCCN","InChI=1/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)/f/h13H","active","tested chemical","11-Aminoundecanoic acid",18.0,,5.460000038146973,"active","",201.30580139160156,,"",77.0,"11-aminoundecanoic acid","TR 216",,"active","inactive",0.0,"GUOSQNAUYHMCRU-NDKGDYFDCZ","","multisite active","2432-99-7",20077.0,"no positive results","","C11H23NO2",1100.0,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","78_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/11-AMINOUNDECANOIC%20ACID.html","no positive results","",,"defined organic","liver; urinary bladder","","","no positive results","","OC(=O)CCCCCCCCCCN","inactive","","",,"","rat; mouse","no positive results",20077.0,
80
+ "","InChI=1/ClH.H3N/h1H;1H3/fCl.H4N/h1h;1H/q-1;+1","","tested chemical","Ammonium chloride",,,,"inactive","",53.49150085449219,,"",78.0,"ammonium chloride","",,"","",0.0,"NLXLAEXVIDQMFP-DWOZJLMICO","","","12125-02-9",20078.0,"","","H4ClN",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","79_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMMONIUM%20CHLORIDE.html","no positive results","",,"inorganic","","","","no positive results","","[H][N+]([H])([H])[H].[Cl-]","inactive","","",,"","mouse","",20078.0,
81
+ "C(CC(O)=O)(CC(O)=O)(C(O)=O)O","InChI=1/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3/fC6H6O7.2H4N/h7H;2*1H/q-2;2*+1","","tested chemical","Ammonium citrate",0.0,,,"inactive","no positive results",226.18580627441406,,"",79.0,"diammonium 2-(carboxymethyl)-2-hydroxybutanedioate","",,"inactive","",,"YXVFQADLFFNVDS-JYGIMERMCP","parent [77-92-9]","","3012-65-5",20079.0,"","","C6H14N2O7",,"single chemical compound",,"TD50; Tumor Target Sites","","complex 2NH4","Carcinogenicity","","","80_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMMONIUM%20CITRATE.html","","",,"defined organic","no positive results","","","","","C(CC([O-])=O)(CC(O)=O)(C([O-])=O)O.[N+].[N+]","","","",,"","rat","",20079.0,
82
+ "","InChI=1/H3N.H2O/h1H3;1H2/fH4N.HO/h1H;1h/q+1;-1","inactive","tested chemical","Ammonium hydroxide",,,,"inactive","",35.045799255371094,,"",80.0,"ammonium hydroxide","",,"","",0.0,"VHUUQVKOLVNVRT-QBBVKLOVCT","","multisex inactive","1336-21-6",20080.0,"no positive results","","H5NO",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","81_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMMONIUM%20HYDROXIDE.html","no positive results","",,"inorganic","","","","no positive results","","[N+].[O-]","inactive","","",,"","mouse","",20080.0,
83
+ "N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O","InChI=1/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/f/h12-13H","","tested chemical","Amobarbital",0.0,,,"inactive","no positive results",226.27479553222656,,"",81.0,"5-ethyl-5-(3-methylbutyl)pyrimidine-2,4,6(1H,3H,5H)-trione","",,"inactive","",,"VIROVYVQCGLCII-BAINRFMOCW","","","57-43-2",20081.0,"","","C11H18N2O3",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","82_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMOBARBITAL.html","","",,"defined organic","no positive results","","","","","N1C(=O)C(CC)(CCC(C)C)C(=O)NC1=O","","","",,"","rat","",20081.0,
84
+ "C1=CC=CC=C1CC(N)C","InChI=1/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/f/h;;1-2H","inactive","tested chemical","dl-Amphetamine sulfate",0.0,,,"inactive","no positive results",368.49090576171875,,"",82.0,"1-phenylpropan-2-amine sulfate (2:1)","TR 387",,"inactive","inactive",0.0,"PYHRZPFZZDCOPH-IPLSSONACD","racemic mixture of L- [51-62-7] and D- [51-63-8], parent [300-62-9], structure shown without stereochem","multisex inactive; multispecies inactive","60-13-9",20082.0,"no positive results","","C18H28N2O4S",,"single chemical compound",,"TD50; Tumor Target Sites","","complex bis H2SO4","Carcinogenicity","","","83_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/dl-AMPHETAMINE%20SULFATE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C","inactive","","",,"","rat; mouse","no positive results",20082.0,
85
+ "[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O","InChI=1/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1/f/h18,22H;;;","inactive","tested chemical","Ampicillin trihydrate",0.0,,,"inactive","no positive results",403.4505920410156,,"",83.0,"(2S,5R,6R)-6-{[(2R)-2-amino-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate","TR 318",,"inactive","inactive",0.0,"RXDALBZNGVATNY-FQLIROBNDT","stereochem; parent [69-53-4]","multisex inactive; multispecies inactive","7177-48-2",20083.0,"no positive results","","C16H25N3O7S",,"single chemical compound",,"TD50; Tumor Target Sites","","complex 3H2O","Carcinogenicity","structure modified v5b","","84_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMPICILLIN%20TRIHYDRATE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","[H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O","inactive","","",,"","rat; mouse","no positive results",20083.0,
86
+ "O=C(N(CCCCC)N=O)N","InChI=1/C6H13N3O2/c1-2-3-4-5-9(8-11)6(7)10/h2-5H2,1H3,(H2,7,10)/f/h7H2","active","tested chemical","1-Amyl-1-nitrosourea",51.0,,0.0035000001080334187,"active","TD50 is harmonic mean of more than one positive test",159.18760681152344,,"",84.0,"1-nitroso-1-pentylurea","",,"active","",,"YYTNAQDGJQPZFU-IAUQMDSZCI","","multisite active; multisex active","10589-74-9",20084.0,"","","C6H13N3O2",0.5550000071525574,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","TD50_Rat modified v5a","","85_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/1-AMYL-1-NITROSOUREA.html","","",,"defined organic","hematopoietic system; lung; stomach","","","","","O=C(N(CCCCC)N=O)N","","","",,"","rat","hematopoietic system; lung; mammary gland; stomach; uterus",20084.0,
87
+ "","InChI=1//","","no structure","Amylopectin sulfate",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",,,"",,"","",,"active","",,"MOSFIJXAXDLOML-UHFFFAOYAM","non-linear polymer of glucose (Merck - amylopectic)","","9047-13-6",20085.0,"","","",283.0,"macromolecule",,"TD50; Tumor Target Sites","","","Carcinogenicity","TD50_Rat_mmol and TD50_Mouse_mmol conversions from mg values not provided due substance being a mixture","","86_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/AMYLOPECTIN%20SULFATE.html","","",,"no structure","large intestine","","","","","","","","",,"","rat","",20085.0,
88
+ "C/C=C/C1=CC=C(C=C1)OC","InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+","inactive","tested chemical","trans-Anethole",0.0,,,"inactive","no positive results",148.2017059326172,,"",87.0,"1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene","",,"inactive","inactive",0.0,"RUVINXPYWBROJD-ONEGZZNKBR","stereochem","multisex inactive","4180-23-8",20087.0,"","","C10H12O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","88_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/trans-ANETHOLE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C/C=C/C1=CC=C(C=C1)OC","inactive","","",,"","rat","no positive results",20087.0,
89
+ "C/C=C/C1=CC=C(C=C1)OC","InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+","inactive","tested chemical","trans-Anethole",0.0,,,"inactive","no positive results",148.2017059326172,,"",87.0,"1-(methyloxy)-4-[(1E)-prop-1-en-1-yl]benzene","",,"inactive","inactive",0.0,"RUVINXPYWBROJD-ONEGZZNKBR","stereochem","multisex inactive","4180-23-8",20087.0,"","","C10H12O",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","88_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/trans-ANETHOLE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C/C=C/C1=CC=C(C=C1)OC","inactive","","",,"","rat","no positive results",20087.0,
90
+ "O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2","InChI=1/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1","inactive","tested chemical","Anhydroglucochloral",,,,"inactive","",309.5282897949219,,"",88.0,"1,2-O-[(1R)-2,2,2-trichloroethylidene]-alpha-D-glucofuranose","",,"","",0.0,"OJYGBLRPYBAHRT-IPQSZEQABF","Chlorlose-alpha, stereochem","multisex inactive","15879-93-3",20088.0,"no positive results","","C8H11Cl3O6",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","structure modified v5b","","89_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANHYDROGLUCOCHLORAL.html","no positive results","",,"defined organic","","","","no positive results","","O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2","inactive","","",,"","mouse","",20088.0,
91
+ "ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl","InChI=1/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)/f/h13H","inactive","tested chemical","Anilazine",0.0,,,"inactive","no positive results",275.52178955078125,,"",89.0,"4,6-dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine","TR 104",,"inactive","inactive",0.0,"IMHBYKMAHXWHRP-NDKGDYFDCD","","multisex inactive; multispecies inactive","101-05-3",20089.0,"no positive results","","C9H5Cl3N4",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","90_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANILAZINE.html","no positive results","",,"defined organic","no positive results","","","no positive results","","ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl","inactive","","",,"","rat; mouse","no positive results",20089.0,
92
+ "NC1=CC=CC=C1","InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2","","tested chemical","Aniline",0.0,,,"inactive","no positive results",93.12650299072266,,"",90.0,"aniline","",,"inactive","inactive",,"PAYRUJLWNCNPSJ-UHFFFAOYAP","","","62-53-3",20090.0,"","","C6H7N",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","91_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANILINE.html","","",,"defined organic","no positive results","","","","","NC1=CC=CC=C1","","","",,"","rat","",20090.0,
93
+ "NC1=CC=CC=C1","InChI=1/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H","active","tested chemical","Aniline.HCl",22.0,,2.0799999237060547,"active","TD50 is harmonic mean of more than one positive test; greater than ten-fold variation among TD50 values for positive results",129.58740234375,,"",91.0,"aniline hydrochloride","TR 130",,"active","inactive",0.0,"MMCPOSDMTGQNKG-UHFFFAOYAJ","parent [62-53-3]","multisite active; multisex active","142-04-1",20091.0,"no positive results","","C6H8ClN",269.0,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","92_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANILINE.HCl.html","no positive results","",,"defined organic","peritoneal cavity; spleen; vascular system","","","no positive results","","NC1=CC=CC=C1[H]Cl","inactive","","",,"","rat; mouse","peritoneal cavity",20091.0,
94
+ "C1(=C(C=CC=C1)N)OC","InChI=1/C7H9NO.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5H,8H2,1H3;1H","active","tested chemical","o-Anisidine.HCl",33.0,,0.1860000044107437,"active","TD50 is harmonic mean of more than one positive test",159.6134033203125,,"",92.0,"2-methoxyaniline hydrochloride","TR 89",,"active","active",19.0,"XCZCWGVXRBJCCD-UHFFFAOYAX","parent [90-04-0]","multisite active; multisex active; multispecies active","134-29-2",20092.0,"urinary bladder","","C7H10ClNO",29.700000762939453,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","93_CPDBAS_v5d",6.050000190734863,"","http://potency.berkeley.edu/chempages/o-ANISIDINE.HCl.html","TD50 is harmonic mean of more than one positive test","",966.0,"defined organic","kidney; thyroid gland; urinary bladder","","","urinary bladder","","C1(=C(C=CC=C1)N)OC.[H]Cl","active","","",,"","rat; mouse","urinary bladder",20092.0,
95
+ "C1(=CC=C(N)C=C1)OC","InChI=1/C7H9NO.ClH/c1-9-7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H","inactive","tested chemical","p-Anisidine.HCl",0.0,,,"inactive","no positive results",159.6134033203125,,"",93.0,"4-(methyloxy)aniline hydrochloride","TR 116",,"inactive","active",0.0,"VQYJLACQFYZHCO-UHFFFAOYAH","parent [104-94-9]","multisex inactive; multispecies inactive","20265-97-8",20093.0,"no positive results","","C7H10ClNO",,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","94_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/p-ANISIDINE.HCl.html","no positive results","",,"defined organic","no positive results","","","no positive results","","C1(=CC=C(N)C=C1)OC.[H]Cl","inactive","","",,"","rat; mouse","no positive results",20093.0,
96
+ "NC1=C(C=CC=C1)C(=O)O","InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H","inactive","tested chemical","Anthranilic acid",0.0,,,"inactive","no positive results",137.13600158691406,,"",94.0,"2-aminobenzoic acid","TR 36",,"inactive","inactive",0.0,"RWZYAGGXGHYGMB-BGGKNDAXCO","","multisex inactive; multispecies inactive","118-92-3",20094.0,"no positive results","","C7H7NO2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","95_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANTHRANILIC%20ACID.html","no positive results","",,"defined organic","no positive results","","","no positive results","","NC1=C(C=CC=C1)C(=O)O","inactive","","",,"","rat; mouse","no positive results",20094.0,
97
+ "O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3","InChI=1/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H","inactive","tested chemical","9,10-Anthraquinone",,,,"inactive","",208.21209716796875,,"",95.0,"9,10-anthraquinone","",,"","active",0.0,"RZVHIXYEVGDQDX-UHFFFAOYAA","","multisex inactive","84-65-1",20095.0,"no positive results","","C14H8O2",,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","96_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/9,10-ANTHRAQUINONE.html","no positive results","",,"defined organic","","","","no positive results","","O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3","inactive","","",,"","mouse","",20095.0,
98
+ "","InChI=1/2C4H4O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2H,(H,7,8)(H,9,10);;;3*1H2;;/q2*-2;2*+1;;;;2*+3/p-4/f2C4H2O6.2K.3H2O.2Sb/q2*-4;2m;;;;2m/rC8H6O12Sb2.2K.3H2O/c9-5(10)1-3-7(13)19-22(17-3)16-2(6(11)12)4-8(14)20-21(15-1)18-4;;;;;/h1-4H,(H,9,10)(H,11,12);;;3*1H2/q;2*+1;;;/p-2/fC8H4O12Sb2.2K.3H2O/q-2;2m;;;","","tested chemical","Antimony potassium tartrate",,,,"inactive","",667.8726196289062,,"no positive results",96.0,"dipotassium 5,11-dioxo-2,6,8,12,13,14-hexaoxa-1,7-distibatricyclo[8.2.1.1~4,7~]tetradecane-3,9-dicarboxylate trihydrate","",,"","inactive",0.0,"WBTCZEPSIIFINA-DYFLWLNICK","","","28300-74-5",20096.0,"","","C8H10K2O15Sb2",,"single chemical compound",,"TD50; Tumor Target Sites","","","Carcinogenicity","","","97_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ANTIMONY%20POTASSIUM%20TARTRATE.html","","",,"organometallic","","","","","","[K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O","inactive","","",,"","mouse","",39240.0,
99
+ "CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl","InChI=1/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3","active","tested chemical","Aramite",31.0,,0.289000004529953,"active","TD50 is harmonic mean of more than one positive test",334.85870361328125,,"",97.0,"2-chloroethyl 2-{[4-(1,1-dimethylethyl)phenyl]oxy}-1-methylethyl sulfite","",,"active","",32.0,"YKFRAOGHWKADFJ-UHFFFAOYAL","","multispecies active","140-57-8",20097.0,"liver","","C15H23ClO4S",96.69999694824219,"single chemical compound",,"TD50; Tumor Target Sites","","parent","Carcinogenicity","","","98_CPDBAS_v5d",0.47200000286102295,"","http://potency.berkeley.edu/chempages/ARAMITE.html","","",158.0,"defined organic","","","","no positive results","","CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl","active","liver","",,"","rat; mouse","",20097.0,
100
+ "O=C(OC)C1=CCCN(C)C1","InChI=1/C8H13NO2.ClH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H","active","tested chemical","Arecoline.HCl",,,,"active","",191.6571044921875,,"",98.0,"methyl 1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylate hydrochloride","",,"","",36.0,"LQSWCSYIDIBGRR-UHFFFAOYAO","parent [63-75-2]","multisite active; multisex active","61-94-9",20098.0,"lung; stomach; vascular system","","C8H14ClNO2",,"single chemical compound",,"TD50; Tumor Target Sites","","complex HCl","Carcinogenicity","","","99_CPDBAS_v5d",0.20600000023841858,"","http://potency.berkeley.edu/chempages/ARECOLINE.HCl.html","TD50 is harmonic mean of more than one positive test","",39.5,"defined organic","","","","lung; vascular system","","O=C(OC)C1=CCCN(C)C1.[H]Cl","active","","",,"","mouse","",20098.0,
101
+ "[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C(O)=O)=CC3=C2OCO3)=O","InChI=1/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1/fC17H10NO7.Na/q-1;m","active","representative component in mixture","Aristolochic acid, sodium salt (77% AA I, 21% AA II)",50.0,,,"active","TD50 is harmonic mean of more than one positive test; TD50_Rat_mmol was not calculated for this mixture, but Activiity Score is assigned value of "50" to indicate active",363.25360107421875,,"",99.0,"sodium 8-(methyloxy)-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylate","",,"active","active",,"BQVOPWJSBBMGBR-KEMNOBITCY","structure shown AA I, parent [313-67-7]; AA II 6-Nitrophenanthro(3,4-d)-1,3-dioxole-5-carboxylic acid, sodium salt, AA II parent [475-80-9]","multisex active","10190-99-5",20099.0,"","","C17H10NNaO7",0.014100000262260437,"mixture or formulation",,"TD50; Tumor Target Sites","","salt Na","Carcinogenicity","kidney and urinary bladder were additional target sites but experiments too short to meet the inclusion rules of the CPDB; Rat added v2a; Mutagenicity_SAL_CPDB added v3a; TD50_Rat_mmol conversion from mg value not provided due to substance being a mixture","","100_CPDBAS_v5d",,"","http://potency.berkeley.edu/chempages/ARISTOLOCHIC%20ACID,%20SODIUM%20SALT%20(77%25%20AA%20I,%2021%25%20AA%20I.html","","",,"defined organic","stomach","","","","","[O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+]","","","",,"","rat","stomach",20099.0,
data/test/data/hamster_carcinogenicity.csv ADDED
@@ -0,0 +1,86 @@
1
+ SMILES, Hamster Carcinogenicity
2
+ CC=O,true
3
+ C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,true
4
+ O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,true
5
+ C1(N=CNN=1)N,false
6
+ Br(=O)(=O)[O-].[K+],true
7
+ [Cl-].[Cd+2].[Cl-],false
8
+ O=S(=O)([O-])[O-].[Cd+2],false
9
+ ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,false
10
+ ClCOC,true
11
+ C=C(Cl)C=C,false
12
+ Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,false
13
+ O=C1OC2=C(C=CC=C2)C=C1,false
14
+ ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,true
15
+ ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,false
16
+ C=CCN(CC=C)N=O,true
17
+ Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,false
18
+ O=C(N(C)C)Cl,true
19
+ CN(C)N,true
20
+ N(NC)C.[H]Cl.[H]Cl,true
21
+ CCO,false
22
+ O=C(N(CC)N=O)NCCO,true
23
+ O=C(N(CC)N=O)NCC(=O)C,true
24
+ C=O,false
25
+ [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,true
26
+ O=CC1=CC=CO1,false
27
+ OCC1CO1,true
28
+ O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,false
29
+ ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,true
30
+ NN,true
31
+ OS(=O)(=O)O.NN,true
32
+ CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,true
33
+ OCCNN,false
34
+ O=C(C1=CC=NC=C1)NN,false
35
+ OC(=O)C1=CC=NC=C1,false
36
+ O=C(NC1=CC=CC(=C1)Cl)OC(C)C,false
37
+ O=C(NC1=CC=CC=C1)OC(C)C,false
38
+ [O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],false
39
+ CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,false
40
+ NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C,false
41
+ CN(N)C=O,true
42
+ O=C(C(=C)C)OC,false
43
+ CNN,true
44
+ O=C(C1=CC=CN=C1)CCCN(N=O)C,false
45
+ CC1=CC(=O)NC(=S)N1,true
46
+ CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,false
47
+ O=N[O-].[Na+],false
48
+ [O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,true
49
+ [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,true
50
+ O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],false
51
+ N(CC(CO)O)(CC(O)C)N=O,true
52
+ N(CC(CO)O)(CC(C)=O)N=O,true
53
+ N(CC(CO)O)(CCO)N=O,false
54
+ O=C(C)CN(N=O)CCO,true
55
+ C1C(N(C(CN1N=O)C)C)C,true
56
+ N(CC(C)=O)(CC=C)N=O,true
57
+ N(CC(CO)O)(C)N=O,true
58
+ O=NN1CCOCC1,true
59
+ N1C=CC=C(C=1)C2N(N=O)CCC2,true
60
+ C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,false
61
+ O=NN1CCCCC1,true
62
+ O=NN1CCCC1,true
63
+ O=C(N(CC(C)=O)N=O)NCCCl,true
64
+ N(C(=O)N)(N=O)CC(C)=O,true
65
+ C1(CCN=C=S)=CC=CC=C1,false
66
+ O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,false
67
+ C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,false
68
+ O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,false
69
+ C1(=CC(=C(O)C=C1)O)C(O)=O,false
70
+ O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,false
71
+ C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,false
72
+ C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,false
73
+ OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O,false
74
+ ClC(=CCl)Cl,false
75
+ NC(=O)OCC,true
76
+ C=CCl,true
77
+ N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,false
78
+ C1(CN(CC(N1N=O)C)N=O)C,true
79
+ N(CCN(C)C)(C)N=O,true
80
+ C1(CN(N=O)CC(O1)C)C,true
81
+ O1C(N(CC1C)N=O)=O,true
82
+ CCOC(=O)N(C)N=O,true
83
+ C1N(COC1)N=O,true
84
+ O=C(N(CCC1=CC=CC=C1)N=O)N,true
85
+ O=NN1CCC1,true
86
+ F[B-](F)(F)F.[Na+],false
data/test/data/hamster_carcinogenicity.mini.bool_float.csv ADDED
@@ -0,0 +1,11 @@
1
+ SMILES, Hamster Carcinogenicity
2
+ CC=O,1.0
3
+ C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1.0
4
+ O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,1.0
5
+ C1(N=CNN=1)N,0.0
6
+ Br(=O)(=O)[O-].[K+],1.0
7
+ [Cl-].[Cd+2].[Cl-],0.0
8
+ O=S(=O)([O-])[O-].[Cd+2],0.0
9
+ ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0.0
10
+ ClCOC,1.0
11
+ C=C(Cl)C=C,0.0
data/test/data/hamster_carcinogenicity.mini.bool_int.csv ADDED
@@ -0,0 +1,11 @@
1
+ SMILES, Hamster Carcinogenicity
2
+ CC=O,1
3
+ C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1
4
+ O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,1
5
+ C1(N=CNN=1)N,0
6
+ Br(=O)(=O)[O-].[K+],1
7
+ [Cl-].[Cd+2].[Cl-],0
8
+ O=S(=O)([O-])[O-].[Cd+2],0
9
+ ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0
10
+ ClCOC,1
11
+ C=C(Cl)C=C,0
data/test/data/hamster_carcinogenicity.mini.bool_string.csv ADDED
@@ -0,0 +1,11 @@
1
+ SMILES, Hamster Carcinogenicity
2
+ CC=O,true
3
+ C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,true
4
+ O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,true
5
+ C1(N=CNN=1)N,false
6
+ Br(=O)(=O)[O-].[K+],true
7
+ [Cl-].[Cd+2].[Cl-],false
8
+ O=S(=O)([O-])[O-].[Cd+2],false
9
+ ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,false
10
+ ClCOC,true
11
+ C=C(Cl)C=C,false
data/test/data/hamster_carcinogenicity.mini.csv ADDED
@@ -0,0 +1,11 @@
1
+ SMILES, Hamster Carcinogenicity
2
+ CC=O,1
3
+ C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1
4
+ O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,1
5
+ C1(N=CNN=1)N,0
6
+ Br(=O)(=O)[O-].[K+],1
7
+ [Cl-].[Cd+2].[Cl-],0
8
+ O=S(=O)([O-])[O-].[Cd+2],0
9
+ ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0
10
+ ClCOC,1
11
+ C=C(Cl)C=C,0