lazar 0.0.4 → 0.0.5

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Files changed (64) hide show
  1. checksums.yaml +4 -4
  2. metadata +18 -65
  3. data/.gitignore +0 -10
  4. data/.yardopts +0 -4
  5. data/Gemfile +0 -2
  6. data/LICENSE +0 -674
  7. data/README.md +0 -44
  8. data/Rakefile +0 -1
  9. data/VERSION +0 -1
  10. data/ext/lazar/Makefile +0 -5
  11. data/java/CdkDescriptorInfo.class +0 -0
  12. data/java/CdkDescriptorInfo.java +0 -22
  13. data/java/CdkDescriptors.class +0 -0
  14. data/java/CdkDescriptors.java +0 -141
  15. data/java/Jmol.jar +0 -0
  16. data/java/JoelibDescriptorInfo.class +0 -0
  17. data/java/JoelibDescriptorInfo.java +0 -15
  18. data/java/JoelibDescriptors.class +0 -0
  19. data/java/JoelibDescriptors.java +0 -60
  20. data/java/Rakefile +0 -15
  21. data/java/cdk-1.4.19.jar +0 -0
  22. data/java/joelib2.jar +0 -0
  23. data/java/log4j.jar +0 -0
  24. data/lazar.gemspec +0 -29
  25. data/lib/SMARTS_InteLigand.txt +0 -983
  26. data/mongoid.yml +0 -8
  27. data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +0 -13553
  28. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +0 -436
  29. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +0 -568
  30. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +0 -87
  31. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +0 -978
  32. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +0 -1120
  33. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +0 -1113
  34. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +0 -850
  35. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +0 -829
  36. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +0 -1198
  37. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +0 -1505
  38. data/test/data/EPAFHM.csv +0 -618
  39. data/test/data/EPAFHM.medi.csv +0 -100
  40. data/test/data/EPAFHM.mini.csv +0 -22
  41. data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +0 -581
  42. data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +0 -1217
  43. data/test/data/ISSCAN-multi.csv +0 -59
  44. data/test/data/LOAEL_log_mg_corrected_smiles.csv +0 -568
  45. data/test/data/LOAEL_log_mmol_corrected_smiles.csv +0 -568
  46. data/test/data/acetaldehyde.sdf +0 -14
  47. data/test/data/boiling_points.ext.sdf +0 -11460
  48. data/test/data/cpdb_100.csv +0 -101
  49. data/test/data/hamster_carcinogenicity.csv +0 -86
  50. data/test/data/hamster_carcinogenicity.mini.bool_float.csv +0 -11
  51. data/test/data/hamster_carcinogenicity.mini.bool_int.csv +0 -11
  52. data/test/data/hamster_carcinogenicity.mini.bool_string.csv +0 -11
  53. data/test/data/hamster_carcinogenicity.mini.csv +0 -11
  54. data/test/data/hamster_carcinogenicity.ntriples +0 -618
  55. data/test/data/hamster_carcinogenicity.sdf +0 -2805
  56. data/test/data/hamster_carcinogenicity.xls +0 -0
  57. data/test/data/hamster_carcinogenicity.yaml +0 -352
  58. data/test/data/hamster_carcinogenicity_with_errors.csv +0 -88
  59. data/test/data/kazius.csv +0 -4070
  60. data/test/data/multi_cell_call.csv +0 -1067
  61. data/test/data/multi_cell_call_no_dup.csv +0 -1057
  62. data/test/data/multicolumn.csv +0 -8
  63. data/test/data/rat_feature_dataset.csv +0 -1179
  64. data/test/data/wrong_dataset.csv +0 -8
data/test/data/cpdb_100.csv DELETED
@@ -1,101 +0,0 @@
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 DELETED
@@ -1,86 +0,0 @@
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 DELETED
@@ -1,11 +0,0 @@
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 DELETED
@@ -1,11 +0,0 @@
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 DELETED
@@ -1,11 +0,0 @@
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 DELETED
@@ -1,11 +0,0 @@
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.ntriples DELETED
@@ -1,618 +0,0 @@
1
- <http://webservices.in-silico.ch/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
2
- <http://webservices.in-silico.ch/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
3
- <http://webservices.in-silico.ch/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
4
- <http://webservices.in-silico.ch/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
5
- <http://webservices.in-silico.ch/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
6
- <http://webservices.in-silico.ch/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
7
- <http://webservices.in-silico.ch/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
8
- <http://webservices.in-silico.ch/compound/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
9
- <http://webservices.in-silico.ch/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
10
- <http://webservices.in-silico.ch/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
11
- <http://webservices.in-silico.ch/compound/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
12
- <http://webservices.in-silico.ch/compound/InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
13
- <http://webservices.in-silico.ch/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
14
- <http://webservices.in-silico.ch/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
15
- <http://webservices.in-silico.ch/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
16
- <http://webservices.in-silico.ch/compound/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
17
- <http://webservices.in-silico.ch/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
18
- <http://webservices.in-silico.ch/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
19
- <http://webservices.in-silico.ch/compound/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
20
- <http://webservices.in-silico.ch/compound/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
21
- <http://webservices.in-silico.ch/compound/InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
22
- <http://webservices.in-silico.ch/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
23
- <http://webservices.in-silico.ch/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
24
- <http://webservices.in-silico.ch/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
25
- <http://webservices.in-silico.ch/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
26
- <http://webservices.in-silico.ch/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
27
- <http://webservices.in-silico.ch/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
28
- <http://webservices.in-silico.ch/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
29
- <http://webservices.in-silico.ch/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
30
- <http://webservices.in-silico.ch/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
31
- <http://webservices.in-silico.ch/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
32
- <http://webservices.in-silico.ch/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
33
- <http://webservices.in-silico.ch/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
34
- <http://webservices.in-silico.ch/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
35
- <http://webservices.in-silico.ch/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
36
- <http://webservices.in-silico.ch/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
37
- <http://webservices.in-silico.ch/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
38
- <http://webservices.in-silico.ch/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
39
- <http://webservices.in-silico.ch/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
40
- <http://webservices.in-silico.ch/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
41
- <http://webservices.in-silico.ch/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
42
- <http://webservices.in-silico.ch/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
43
- <http://webservices.in-silico.ch/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
44
- <http://webservices.in-silico.ch/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
45
- <http://webservices.in-silico.ch/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
46
- <http://webservices.in-silico.ch/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
47
- <http://webservices.in-silico.ch/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
48
- <http://webservices.in-silico.ch/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
49
- <http://webservices.in-silico.ch/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
50
- <http://webservices.in-silico.ch/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
51
- <http://webservices.in-silico.ch/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
52
- <http://webservices.in-silico.ch/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
53
- <http://webservices.in-silico.ch/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
54
- <http://webservices.in-silico.ch/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
55
- <http://webservices.in-silico.ch/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
56
- <http://webservices.in-silico.ch/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
57
- <http://webservices.in-silico.ch/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
58
- <http://webservices.in-silico.ch/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
59
- <http://webservices.in-silico.ch/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
60
- <http://webservices.in-silico.ch/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
61
- <http://webservices.in-silico.ch/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
62
- <http://webservices.in-silico.ch/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
63
- <http://webservices.in-silico.ch/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
64
- <http://webservices.in-silico.ch/compound/InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
65
- <http://webservices.in-silico.ch/compound/InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
66
- <http://webservices.in-silico.ch/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
67
- <http://webservices.in-silico.ch/compound/InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
68
- <http://webservices.in-silico.ch/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
69
- <http://webservices.in-silico.ch/compound/InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
70
- <http://webservices.in-silico.ch/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
71
- <http://webservices.in-silico.ch/compound/InChI=1S/CH2O/c1-2/h1H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
72
- <http://webservices.in-silico.ch/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
73
- <http://webservices.in-silico.ch/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
74
- <http://webservices.in-silico.ch/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4)> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
75
- <http://webservices.in-silico.ch/compound/InChI=1S/H4N2/c1-2/h1-2H2> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
76
- <http://webservices.in-silico.ch/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Compound> .
77
- <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> <http://purl.org/dc/elements/1.1/title> "Hamster Carcinogenicity"^^<http://www.w3.org/2001/XMLSchema#string> .
78
- <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> <http://www.opentox.org/api/1.2#acceptValue> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
79
- <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> <http://www.opentox.org/api/1.2#acceptValue> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
80
- <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Feature> .
81
- <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#NominalFeature> .
82
- <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#StringFeature> .
83
- <http://webservices.in-silico.ch/dataset/3> <http://purl.org/dc/elements/1.1/creator> <http://webservices.in-silico.ch/validation/crossvalidation> .
84
- <http://webservices.in-silico.ch/dataset/3> <http://purl.org/dc/elements/1.1/title> "Hamster Carcinogenicity"^^<http://www.w3.org/2001/XMLSchema#string> .
85
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry0 .
86
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry1 .
87
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry10 .
88
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry11 .
89
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry12 .
90
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry13 .
91
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry14 .
92
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry15 .
93
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry16 .
94
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry17 .
95
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry18 .
96
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry19 .
97
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry2 .
98
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry20 .
99
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry21 .
100
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry22 .
101
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry23 .
102
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry24 .
103
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry25 .
104
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry26 .
105
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry27 .
106
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry28 .
107
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry29 .
108
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry3 .
109
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry30 .
110
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry31 .
111
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry32 .
112
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry33 .
113
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry34 .
114
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry35 .
115
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry36 .
116
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry37 .
117
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry38 .
118
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry39 .
119
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry4 .
120
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry40 .
121
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry41 .
122
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry42 .
123
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry43 .
124
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry44 .
125
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry45 .
126
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry46 .
127
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry47 .
128
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry48 .
129
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry49 .
130
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry5 .
131
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry50 .
132
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry51 .
133
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry52 .
134
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry53 .
135
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry54 .
136
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry55 .
137
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry56 .
138
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry57 .
139
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry58 .
140
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry59 .
141
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry6 .
142
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry60 .
143
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry61 .
144
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry62 .
145
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry63 .
146
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry64 .
147
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry65 .
148
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry66 .
149
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry67 .
150
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry68 .
151
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry69 .
152
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry7 .
153
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry70 .
154
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry71 .
155
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry72 .
156
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry73 .
157
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry74 .
158
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry75 .
159
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry8 .
160
- <http://webservices.in-silico.ch/dataset/3> <http://www.opentox.org/api/1.2#dataEntry> _:dataentry9 .
161
- <http://webservices.in-silico.ch/dataset/3> <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#Dataset> .
162
- <http://webservices.in-silico.ch/dataset/3> <http://www.w3.org/2001/XMLSchema#anyURI> <http://webservices.in-silico.ch/dataset/3> .
163
- _:dataentry0 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2> .
164
- _:dataentry0 <http://www.opentox.org/api/1.2#values> _:values0 .
165
- _:dataentry0 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
166
- _:dataentry1 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3> .
167
- _:dataentry1 <http://www.opentox.org/api/1.2#values> _:values1 .
168
- _:dataentry1 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
169
- _:dataentry10 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2> .
170
- _:dataentry10 <http://www.opentox.org/api/1.2#values> _:values10 .
171
- _:dataentry10 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
172
- _:dataentry11 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12)> .
173
- _:dataentry11 <http://www.opentox.org/api/1.2#values> _:values11 .
174
- _:dataentry11 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
175
- _:dataentry12 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/CH2O/c1-2/h1H2> .
176
- _:dataentry12 <http://www.opentox.org/api/1.2#values> _:values12 .
177
- _:dataentry12 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
178
- _:dataentry13 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)> .
179
- _:dataentry13 <http://www.opentox.org/api/1.2#values> _:values13 .
180
- _:dataentry13 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
181
- _:dataentry14 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3> .
182
- _:dataentry14 <http://www.opentox.org/api/1.2#values> _:values14 .
183
- _:dataentry14 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
184
- _:dataentry15 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3> .
185
- _:dataentry15 <http://www.opentox.org/api/1.2#values> _:values15 .
186
- _:dataentry15 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
187
- _:dataentry16 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11)> .
188
- _:dataentry16 <http://www.opentox.org/api/1.2#values> _:values16 .
189
- _:dataentry16 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
190
- _:dataentry17 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3> .
191
- _:dataentry17 <http://www.opentox.org/api/1.2#values> _:values17 .
192
- _:dataentry17 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
193
- _:dataentry18 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H> .
194
- _:dataentry18 <http://www.opentox.org/api/1.2#values> _:values18 .
195
- _:dataentry18 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
196
- _:dataentry19 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H> .
197
- _:dataentry19 <http://www.opentox.org/api/1.2#values> _:values19 .
198
- _:dataentry19 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
199
- _:dataentry2 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)> .
200
- _:dataentry2 <http://www.opentox.org/api/1.2#values> _:values2 .
201
- _:dataentry2 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
202
- _:dataentry20 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4)> .
203
- _:dataentry20 <http://www.opentox.org/api/1.2#values> _:values20 .
204
- _:dataentry20 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
205
- _:dataentry21 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2> .
206
- _:dataentry21 <http://www.opentox.org/api/1.2#values> _:values21 .
207
- _:dataentry21 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
208
- _:dataentry22 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1> .
209
- _:dataentry22 <http://www.opentox.org/api/1.2#values> _:values22 .
210
- _:dataentry22 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
211
- _:dataentry23 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H> .
212
- _:dataentry23 <http://www.opentox.org/api/1.2#values> _:values23 .
213
- _:dataentry23 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
214
- _:dataentry24 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)> .
215
- _:dataentry24 <http://www.opentox.org/api/1.2#values> _:values24 .
216
- _:dataentry24 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
217
- _:dataentry25 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H> .
218
- _:dataentry25 <http://www.opentox.org/api/1.2#values> _:values25 .
219
- _:dataentry25 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
220
- _:dataentry26 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3> .
221
- _:dataentry26 <http://www.opentox.org/api/1.2#values> _:values26 .
222
- _:dataentry26 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
223
- _:dataentry27 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)> .
224
- _:dataentry27 <http://www.opentox.org/api/1.2#values> _:values27 .
225
- _:dataentry27 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
226
- _:dataentry28 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3> .
227
- _:dataentry28 <http://www.opentox.org/api/1.2#values> _:values28 .
228
- _:dataentry28 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
229
- _:dataentry29 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H> .
230
- _:dataentry29 <http://www.opentox.org/api/1.2#values> _:values29 .
231
- _:dataentry29 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
232
- _:dataentry3 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1> .
233
- _:dataentry3 <http://www.opentox.org/api/1.2#values> _:values3 .
234
- _:dataentry3 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
235
- _:dataentry30 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H> .
236
- _:dataentry30 <http://www.opentox.org/api/1.2#values> _:values30 .
237
- _:dataentry30 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
238
- _:dataentry31 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2> .
239
- _:dataentry31 <http://www.opentox.org/api/1.2#values> _:values31 .
240
- _:dataentry31 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
241
- _:dataentry32 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2> .
242
- _:dataentry32 <http://www.opentox.org/api/1.2#values> _:values32 .
243
- _:dataentry32 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
244
- _:dataentry33 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9)> .
245
- _:dataentry33 <http://www.opentox.org/api/1.2#values> _:values33 .
246
- _:dataentry33 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
247
- _:dataentry34 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3> .
248
- _:dataentry34 <http://www.opentox.org/api/1.2#values> _:values34 .
249
- _:dataentry34 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
250
- _:dataentry35 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13)> .
251
- _:dataentry35 <http://www.opentox.org/api/1.2#values> _:values35 .
252
- _:dataentry35 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
253
- _:dataentry36 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)> .
254
- _:dataentry36 <http://www.opentox.org/api/1.2#values> _:values36 .
255
- _:dataentry36 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
256
- _:dataentry37 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3> .
257
- _:dataentry37 <http://www.opentox.org/api/1.2#values> _:values37 .
258
- _:dataentry37 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
259
- _:dataentry38 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3> .
260
- _:dataentry38 <http://www.opentox.org/api/1.2#values> _:values38 .
261
- _:dataentry38 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
262
- _:dataentry39 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H> .
263
- _:dataentry39 <http://www.opentox.org/api/1.2#values> _:values39 .
264
- _:dataentry39 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
265
- _:dataentry4 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)> .
266
- _:dataentry4 <http://www.opentox.org/api/1.2#values> _:values4 .
267
- _:dataentry4 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
268
- _:dataentry40 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3> .
269
- _:dataentry40 <http://www.opentox.org/api/1.2#values> _:values40 .
270
- _:dataentry40 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
271
- _:dataentry41 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H> .
272
- _:dataentry41 <http://www.opentox.org/api/1.2#values> _:values41 .
273
- _:dataentry41 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
274
- _:dataentry42 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3> .
275
- _:dataentry42 <http://www.opentox.org/api/1.2#values> _:values42 .
276
- _:dataentry42 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
277
- _:dataentry43 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2> .
278
- _:dataentry43 <http://www.opentox.org/api/1.2#values> _:values43 .
279
- _:dataentry43 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
280
- _:dataentry44 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/H4N2/c1-2/h1-2H2> .
281
- _:dataentry44 <http://www.opentox.org/api/1.2#values> _:values44 .
282
- _:dataentry44 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
283
- _:dataentry45 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3> .
284
- _:dataentry45 <http://www.opentox.org/api/1.2#values> _:values45 .
285
- _:dataentry45 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
286
- _:dataentry46 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2> .
287
- _:dataentry46 <http://www.opentox.org/api/1.2#values> _:values46 .
288
- _:dataentry46 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
289
- _:dataentry47 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3> .
290
- _:dataentry47 <http://www.opentox.org/api/1.2#values> _:values47 .
291
- _:dataentry47 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
292
- _:dataentry48 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12)> .
293
- _:dataentry48 <http://www.opentox.org/api/1.2#values> _:values48 .
294
- _:dataentry48 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
295
- _:dataentry49 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2> .
296
- _:dataentry49 <http://www.opentox.org/api/1.2#values> _:values49 .
297
- _:dataentry49 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
298
- _:dataentry5 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H> .
299
- _:dataentry5 <http://www.opentox.org/api/1.2#values> _:values5 .
300
- _:dataentry5 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
301
- _:dataentry50 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2> .
302
- _:dataentry50 <http://www.opentox.org/api/1.2#values> _:values50 .
303
- _:dataentry50 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
304
- _:dataentry51 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10)> .
305
- _:dataentry51 <http://www.opentox.org/api/1.2#values> _:values51 .
306
- _:dataentry51 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
307
- _:dataentry52 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2> .
308
- _:dataentry52 <http://www.opentox.org/api/1.2#values> _:values52 .
309
- _:dataentry52 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
310
- _:dataentry53 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2> .
311
- _:dataentry53 <http://www.opentox.org/api/1.2#values> _:values53 .
312
- _:dataentry53 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
313
- _:dataentry54 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6> .
314
- _:dataentry54 <http://www.opentox.org/api/1.2#values> _:values54 .
315
- _:dataentry54 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
316
- _:dataentry55 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)> .
317
- _:dataentry55 <http://www.opentox.org/api/1.2#values> _:values55 .
318
- _:dataentry55 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
319
- _:dataentry56 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)> .
320
- _:dataentry56 <http://www.opentox.org/api/1.2#values> _:values56 .
321
- _:dataentry56 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
322
- _:dataentry57 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3> .
323
- _:dataentry57 <http://www.opentox.org/api/1.2#values> _:values57 .
324
- _:dataentry57 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
325
- _:dataentry58 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2> .
326
- _:dataentry58 <http://www.opentox.org/api/1.2#values> _:values58 .
327
- _:dataentry58 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
328
- _:dataentry59 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2> .
329
- _:dataentry59 <http://www.opentox.org/api/1.2#values> _:values59 .
330
- _:dataentry59 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
331
- _:dataentry6 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1> .
332
- _:dataentry6 <http://www.opentox.org/api/1.2#values> _:values6 .
333
- _:dataentry6 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
334
- _:dataentry60 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3> .
335
- _:dataentry60 <http://www.opentox.org/api/1.2#values> _:values60 .
336
- _:dataentry60 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
337
- _:dataentry61 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)> .
338
- _:dataentry61 <http://www.opentox.org/api/1.2#values> _:values61 .
339
- _:dataentry61 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
340
- _:dataentry62 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1> .
341
- _:dataentry62 <http://www.opentox.org/api/1.2#values> _:values62 .
342
- _:dataentry62 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
343
- _:dataentry63 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2> .
344
- _:dataentry63 <http://www.opentox.org/api/1.2#values> _:values63 .
345
- _:dataentry63 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
346
- _:dataentry64 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3> .
347
- _:dataentry64 <http://www.opentox.org/api/1.2#values> _:values64 .
348
- _:dataentry64 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
349
- _:dataentry65 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2> .
350
- _:dataentry65 <http://www.opentox.org/api/1.2#values> _:values65 .
351
- _:dataentry65 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
352
- _:dataentry66 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13)> .
353
- _:dataentry66 <http://www.opentox.org/api/1.2#values> _:values66 .
354
- _:dataentry66 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
355
- _:dataentry67 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2> .
356
- _:dataentry67 <http://www.opentox.org/api/1.2#values> _:values67 .
357
- _:dataentry67 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
358
- _:dataentry68 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3> .
359
- _:dataentry68 <http://www.opentox.org/api/1.2#values> _:values68 .
360
- _:dataentry68 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
361
- _:dataentry69 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20)> .
362
- _:dataentry69 <http://www.opentox.org/api/1.2#values> _:values69 .
363
- _:dataentry69 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
364
- _:dataentry7 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)> .
365
- _:dataentry7 <http://www.opentox.org/api/1.2#values> _:values7 .
366
- _:dataentry7 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
367
- _:dataentry70 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2> .
368
- _:dataentry70 <http://www.opentox.org/api/1.2#values> _:values70 .
369
- _:dataentry70 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
370
- _:dataentry71 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2> .
371
- _:dataentry71 <http://www.opentox.org/api/1.2#values> _:values71 .
372
- _:dataentry71 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
373
- _:dataentry72 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3> .
374
- _:dataentry72 <http://www.opentox.org/api/1.2#values> _:values72 .
375
- _:dataentry72 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
376
- _:dataentry73 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)> .
377
- _:dataentry73 <http://www.opentox.org/api/1.2#values> _:values73 .
378
- _:dataentry73 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
379
- _:dataentry74 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)> .
380
- _:dataentry74 <http://www.opentox.org/api/1.2#values> _:values74 .
381
- _:dataentry74 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
382
- _:dataentry75 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1> .
383
- _:dataentry75 <http://www.opentox.org/api/1.2#values> _:values75 .
384
- _:dataentry75 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
385
- _:dataentry8 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H> .
386
- _:dataentry8 <http://www.opentox.org/api/1.2#values> _:values8 .
387
- _:dataentry8 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
388
- _:dataentry9 <http://www.opentox.org/api/1.2#compound> <http://webservices.in-silico.ch/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3> .
389
- _:dataentry9 <http://www.opentox.org/api/1.2#values> _:values9 .
390
- _:dataentry9 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#DataEntry> .
391
- _:values0 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
392
- _:values0 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
393
- _:values0 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
394
- _:values1 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
395
- _:values1 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
396
- _:values1 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
397
- _:values10 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
398
- _:values10 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
399
- _:values10 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
400
- _:values11 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
401
- _:values11 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
402
- _:values11 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
403
- _:values12 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
404
- _:values12 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
405
- _:values12 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
406
- _:values13 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
407
- _:values13 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
408
- _:values13 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
409
- _:values14 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
410
- _:values14 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
411
- _:values14 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
412
- _:values15 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
413
- _:values15 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
414
- _:values15 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
415
- _:values16 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
416
- _:values16 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
417
- _:values16 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
418
- _:values17 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
419
- _:values17 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
420
- _:values17 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
421
- _:values18 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
422
- _:values18 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
423
- _:values18 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
424
- _:values19 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
425
- _:values19 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
426
- _:values19 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
427
- _:values2 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
428
- _:values2 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
429
- _:values2 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
430
- _:values20 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
431
- _:values20 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
432
- _:values20 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
433
- _:values21 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
434
- _:values21 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
435
- _:values21 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
436
- _:values22 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
437
- _:values22 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
438
- _:values22 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
439
- _:values23 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
440
- _:values23 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
441
- _:values23 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
442
- _:values24 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
443
- _:values24 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
444
- _:values24 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
445
- _:values25 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
446
- _:values25 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
447
- _:values25 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
448
- _:values26 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
449
- _:values26 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
450
- _:values26 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
451
- _:values27 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
452
- _:values27 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
453
- _:values27 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
454
- _:values28 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
455
- _:values28 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
456
- _:values28 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
457
- _:values29 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
458
- _:values29 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
459
- _:values29 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
460
- _:values3 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
461
- _:values3 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
462
- _:values3 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
463
- _:values30 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
464
- _:values30 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
465
- _:values30 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
466
- _:values31 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
467
- _:values31 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
468
- _:values31 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
469
- _:values32 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
470
- _:values32 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
471
- _:values32 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
472
- _:values33 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
473
- _:values33 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
474
- _:values33 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
475
- _:values34 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
476
- _:values34 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
477
- _:values34 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
478
- _:values35 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
479
- _:values35 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
480
- _:values35 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
481
- _:values36 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
482
- _:values36 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
483
- _:values36 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
484
- _:values37 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
485
- _:values37 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
486
- _:values37 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
487
- _:values38 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
488
- _:values38 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
489
- _:values38 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
490
- _:values39 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
491
- _:values39 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
492
- _:values39 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
493
- _:values4 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
494
- _:values4 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
495
- _:values4 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
496
- _:values40 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
497
- _:values40 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
498
- _:values40 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
499
- _:values41 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
500
- _:values41 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
501
- _:values41 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
502
- _:values42 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
503
- _:values42 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
504
- _:values42 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
505
- _:values43 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
506
- _:values43 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
507
- _:values43 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
508
- _:values44 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
509
- _:values44 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
510
- _:values44 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
511
- _:values45 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
512
- _:values45 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
513
- _:values45 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
514
- _:values46 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
515
- _:values46 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
516
- _:values46 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
517
- _:values47 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
518
- _:values47 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
519
- _:values47 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
520
- _:values48 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
521
- _:values48 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
522
- _:values48 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
523
- _:values49 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
524
- _:values49 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
525
- _:values49 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
526
- _:values5 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
527
- _:values5 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
528
- _:values5 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
529
- _:values50 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
530
- _:values50 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
531
- _:values50 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
532
- _:values51 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
533
- _:values51 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
534
- _:values51 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
535
- _:values52 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
536
- _:values52 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
537
- _:values52 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
538
- _:values53 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
539
- _:values53 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
540
- _:values53 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
541
- _:values54 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
542
- _:values54 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
543
- _:values54 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
544
- _:values55 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
545
- _:values55 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
546
- _:values55 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
547
- _:values56 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
548
- _:values56 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
549
- _:values56 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
550
- _:values57 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
551
- _:values57 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
552
- _:values57 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
553
- _:values58 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
554
- _:values58 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
555
- _:values58 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
556
- _:values59 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
557
- _:values59 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
558
- _:values59 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
559
- _:values6 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
560
- _:values6 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
561
- _:values6 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
562
- _:values60 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
563
- _:values60 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
564
- _:values60 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
565
- _:values61 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
566
- _:values61 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
567
- _:values61 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
568
- _:values62 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
569
- _:values62 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
570
- _:values62 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
571
- _:values63 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
572
- _:values63 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
573
- _:values63 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
574
- _:values64 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
575
- _:values64 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
576
- _:values64 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
577
- _:values65 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
578
- _:values65 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
579
- _:values65 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
580
- _:values66 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
581
- _:values66 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
582
- _:values66 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
583
- _:values67 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
584
- _:values67 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
585
- _:values67 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
586
- _:values68 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
587
- _:values68 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
588
- _:values68 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
589
- _:values69 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
590
- _:values69 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
591
- _:values69 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
592
- _:values7 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
593
- _:values7 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
594
- _:values7 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
595
- _:values70 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
596
- _:values70 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
597
- _:values70 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
598
- _:values71 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
599
- _:values71 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
600
- _:values71 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
601
- _:values72 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
602
- _:values72 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
603
- _:values72 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
604
- _:values73 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
605
- _:values73 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
606
- _:values73 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
607
- _:values74 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
608
- _:values74 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
609
- _:values74 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
610
- _:values75 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
611
- _:values75 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
612
- _:values75 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
613
- _:values8 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
614
- _:values8 <http://www.opentox.org/api/1.2#value> "false"^^<http://www.w3.org/2001/XMLSchema#string> .
615
- _:values8 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .
616
- _:values9 <http://www.opentox.org/api/1.2#feature> <http://webservices.in-silico.ch/dataset/1/feature/Hamster%20Carcinogenicity> .
617
- _:values9 <http://www.opentox.org/api/1.2#value> "true"^^<http://www.w3.org/2001/XMLSchema#string> .
618
- _:values9 <http://www.w3.org/1999/02/22-rdf-syntax-ns#type> <http://www.opentox.org/api/1.2#FeatureValue> .