opentox-client 0.0.2pre → 1.0.0pre1

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Files changed (40) hide show
  1. data/.gitignore +2 -1
  2. data/ChangeLog +2 -0
  3. data/README.markdown +16 -1
  4. data/Rakefile +0 -10
  5. data/VERSION +1 -0
  6. data/bin/opentox-client-install +46 -0
  7. data/lib/authorization.rb +9 -7
  8. data/lib/compound.rb +40 -20
  9. data/lib/dataset.rb +126 -16
  10. data/lib/error.rb +41 -83
  11. data/lib/model.rb +3 -2
  12. data/lib/opentox-client.rb +17 -12
  13. data/lib/opentox.rb +122 -96
  14. data/lib/overwrite.rb +20 -3
  15. data/lib/policy.rb +17 -2
  16. data/lib/rest-client-wrapper.rb +24 -5
  17. data/lib/task.rb +36 -18
  18. data/opentox-client.gemspec +2 -1
  19. metadata +60 -38
  20. data/test/authorization.rb +0 -107
  21. data/test/compound.rb +0 -52
  22. data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +0 -13553
  23. data/test/data/EPAFHM.csv +0 -618
  24. data/test/data/EPAFHM.mini.csv +0 -21
  25. data/test/data/ISSCAN-multi.csv +0 -59
  26. data/test/data/cpdb_100.csv +0 -101
  27. data/test/data/hamster_carcinogenicity.csv +0 -86
  28. data/test/data/hamster_carcinogenicity.mini.csv +0 -11
  29. data/test/data/hamster_carcinogenicity.sdf +0 -2805
  30. data/test/data/hamster_carcinogenicity.xls +0 -0
  31. data/test/data/hamster_carcinogenicity.yaml +0 -352
  32. data/test/data/hamster_carcinogenicity_with_errors.csv +0 -88
  33. data/test/data/kazius.csv +0 -4069
  34. data/test/data/multi_cell_call.csv +0 -1067
  35. data/test/data/multicolumn.csv +0 -5
  36. data/test/dataset.rb +0 -99
  37. data/test/error.rb +0 -35
  38. data/test/feature.rb +0 -36
  39. data/test/policy.rb +0 -120
  40. data/test/task.rb +0 -85
data/test/data/EPAFHM.mini.csv DELETED
@@ -1,21 +0,0 @@
1
- "STRUCTURE_SMILES","LC50_mmol"
2
- "C1=CC(C=O)=CC(OC)=C1OCCCCCC",1.13E-02
3
- "C1(OC)=C([N+]([O-])=O)C(C=O)=CC(Br)=C1O",2.66E-01
4
- "CCCCCCCCOC(=O)C1=CC=CC(C(=O)OCCCCCCCC)=C1",
5
- "C1=CC(Cl)=CC=C1OC2=C([N+](=O)[O-])C=CC=C2",7.69E-03
6
- "CC1=C(NC=O)C=CC=C1Cl",2.75E-01
7
- "CCCCOC(=O)C1=CC=CC(C(=O)OCCCC)=C1",3.23E-03
8
- "C(C1=CC=CC=C1)(C2=CC=CC=C2)(O)C#C",5.33E-02
9
- "CCCSCCSCCC",4.22E-02
10
- "CCCCCCCCOC(=O)C1=CC=C(C(=O)OCCCCCCCC)C=C1",
11
- "OCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCOC(=O)C2=CC=CC=C2C(=O)OCCCCO",
12
- "CCCSCCCCSCCC",1.45E-02
13
- "C1([N+](=O)[O-])=CC=C(C)C=C1OP(=O)(OC2=C([N+](=O)[O-])C=CC(C)=C2)OC3=C([N+]([O-])=O)C=CC(C)=C3",
14
- "C1=C([N+]([O-])=O)C=CC=C1P(=O)(C2=CC([N+](=O)[O-])=CC=C2)C3=CC([N+](=O)[O-])=CC=C3",
15
- "ClCCOC(=O)NC1CCCCC1",1.70E-01
16
- "O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC",2.08E+00
17
- "OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]",5.92E-02
18
- "NC(=O)OCC",5.88E+01
19
- "[O-]C(C1=CC=CC=C1O)=O.[Na+]",1.25E+01
20
- "C1=CC=CC=C1C(=O)N",5.46E+00
21
- "CC[N+](CC)(CC)CC1(=CC=CC=C1).[Cl-]",7.07E-01
data/test/data/ISSCAN-multi.csv DELETED
@@ -1,59 +0,0 @@
1
- SMILES,ISSCAN
2
- CC(CCl)Cl,1
3
- C(Br)(Br)Br,1
4
- C=C(C)CCl,1
5
- O=Cc1ccco1,1
6
- COC34(C(COC(N)=O)C=1C(=O)C(N)=C(C)C(=O)C=1N4(CC2NC23)),1
7
- CC(N)Cc1ccccc1.CC(N)Cc1ccccc1,1
8
- Cc1cc(ccc1(N))C(=C2C=CC(=N)C=C2)c3ccc(N)cc3,1
9
- Oc1ccc(cc1)c2ccccc2,1
10
- CC(C)C=O,1
11
- N#CC(C#N)=Cc1ccccc1Cl,1
12
- Nc1ccc(cc1(N))[N+](=O)[O-],2
13
- NC(CCC(=O)NNc1ccc(CO)cc1)C(O)=O,2
14
- c1ccc2c(c1)nc(s2)SSc4nc3ccccc3s4,2
15
- C=CC=O,2
16
- CC(=O)Nc3cccc2Cc1ccccc1c23,2
17
- Cc1cccc2cccnc12,2
18
- Cc1ccc2ncccc2(c1),2
19
- CBr,2
20
- Nc1cc(ccc1(C(=O)O))[N+](=O)[O-],2
21
- C1N2CN3CN1CN(C2)C3,2
22
- O=[N+]([O-])c2cccc1ccccc12,2
23
- Oc1cccc2cccnc12,2
24
- O=CC(=C(C(=O)O)Cl)Cl,2
25
- CC1CN(N=O)C(=O)NC1(=O),2
26
- O1C2C1C3C4C2C5C3C6(C4(C(C5(C6(Cl)Cl)Cl)Cl)Cl)Cl,2
27
- OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,2
28
- Cc1cc(N)ccc1(N).OS(=O)(=O)O,2
29
- CC(O)CCl,2
30
- O=[N+]([O-])C(Cl)(Cl)Cl,2
31
- Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2,2
32
- c1cc2ccc3cccc4ccc(c1)c2c34,2
33
- CC(=O)Nc1ccc(cc1)C(=O)CCl,2
34
- FC(F)Cl,2
35
- CN(N=O)c1ccc(cc1)[N+](=O)[O-],2
36
- C=CC,2
37
- Oc4c(cc1cc(ccc1c4(N=Nc2ccc(c3ccccc23)S(=O)(=O)[O-]))S(=O)(=O)[O-])S(=O)(=O)[O-],0
38
- CC=NN(C)C=O,0
39
- Nc2ccc(N=Nc1ccccc1)c(N)n2,0
40
- Cc3cc(C)c(N=Nc1cc(c2ccccc2(c1(O)))S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-],0
41
- [O-]c1ccccc1c2ccccc2,0
42
- NNC(N)=O,0
43
- CNNCc1ccc(cc1)C(=O)NC(C)C,0
44
- c1cc(c(cc1c2ccc(c(c2Cl)Cl)Cl)Cl)Cl,0
45
- CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(C=C3)=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])c5ccc(cc5)S(=O)(=O)[O-],0
46
- COC(=O)C(c1ccccc1)C2CCCCN2,0
47
- CCCCC(CC)COS(=O)(=O)[O-],0
48
- Nc1ccccc1,0
49
- Cc1cccc(N)c1,0
50
- CN(C)CCN(Cc1cccs1)c2ccccn2,0
51
- CN(C)CCOC(C)(c1ccccc1)c2ccccn2,0
52
- Cc1cc(C)c(cc1(C))N=Nc3c(O)c(cc2cc(ccc23)S(=O)(=O)[O-])S(=O)(=O)[O-],0
53
- Cc1ccccc1(N),0
54
- CCC1(C(=O)N=C([O-])NC1(=O))c2ccccc2,0
55
- Nc5cc(cc6cc(c(N=Nc1ccc(cc1(O))c4ccc(N=Nc2c(O)c3c(N)cc(cc3(cc2S(=O)(=O)[O-]))S(=O)(=O)[O-])c(O)[c-]4)c(O)c56)S(=O)(=O)[O-])S(=O)(=O)[O-],0
56
- O=C1[N-]S(=O)(=O)c2ccccc12,0
57
- CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C,0
58
- C13(C4(C2(C5(C(C1(C2(Cl)Cl)Cl)(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,0
59
- CCOCCc1c(nc(N)[n+]2[nH]cnc12)c3ccccc3,0
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.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.sdf DELETED
@@ -1,2805 +0,0 @@
1
-
2
-
3
-
4
- 3 2 0 0 0 0 0 0 0 0 1 V2000
5
- 2.3030 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6
- 1.1515 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7
- 0.0000 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- 1 2 1 0 0 0 0
9
- 2 3 2 0 0 0 0
10
- M END
11
- > <ActivityOutcome_CPDBAS_Hamster>
12
- active
13
-
14
- $$$$
15
-
16
-
17
-
18
- 17 19 0 0 0 0 0 0 0 0 1 V2000
19
- 5.7640 -1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 7.0213 -1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 7.8046 -2.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 9.1296 -2.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 9.6712 -1.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24
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25
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35
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36
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40
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41
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44
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47
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48
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49
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50
- 11 14 1 0 0 0 0
51
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52
- 14 15 1 0 0 0 0
53
- 15 16 1 0 0 0 0
54
- 15 17 2 0 0 0 0
55
- M END
56
- > <ActivityOutcome_CPDBAS_Hamster>
57
- active
58
-
59
- $$$$
60
-
61
-
62
-
63
- 18 19 0 0 0 0 0 0 0 0 2 V2000
64
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65
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77
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86
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87
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88
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97
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98
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99
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100
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101
- M CHG 2 16 1 17 -1
102
- M END
103
- > <ActivityOutcome_CPDBAS_Hamster>
104
- active
105
-
106
- $$$$
107
-
108
-
109
-
110
- 6 6 0 0 0 0 0 0 0 0 1 V2000
111
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112
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113
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114
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115
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116
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118
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119
- 1 6 1 0 0 0 0
120
- 2 3 2 0 0 0 0
121
- 3 4 1 0 0 0 0
122
- 4 5 1 0 0 0 0
123
- M END
124
- > <ActivityOutcome_CPDBAS_Hamster>
125
- inactive
126
-
127
- $$$$
128
-
129
-
130
-
131
- 13 13 0 0 0 0 0 0 0 0 1 V2000
132
- 1.1541 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
133
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134
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135
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136
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137
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141
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143
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144
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145
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146
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147
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148
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149
- 4 5 2 0 0 0 0
150
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151
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152
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153
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154
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155
- 8 10 1 0 0 0 0
156
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157
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158
- M END
159
- > <ActivityOutcome_CPDBAS_Hamster>
160
- inactive
161
-
162
- $$$$
163
-
164
-
165
-
166
- 3 0 0 0 0 0 0 0 0 0 2 V2000
167
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168
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169
- 0.0000 -0.3400 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0
170
- M CHG 3 1 -1 2 2 3 -1
171
- M END
172
- > <ActivityOutcome_CPDBAS_Hamster>
173
- inactive
174
-
175
- $$$$
176
-
177
-
178
-
179
- 6 4 0 0 0 0 0 0 0 0 2 V2000
180
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181
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182
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183
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184
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185
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186
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187
- 2 3 2 0 0 0 0
188
- 2 4 1 0 0 0 0
189
- 2 5 1 0 0 0 0
190
- M CHG 3 4 -1 5 -1 6 2
191
- M END
192
- > <ActivityOutcome_CPDBAS_Hamster>
193
- inactive
194
-
195
- $$$$
196
-
197
-
198
-
199
- 0 0 0 0 0 0 0 0 0 0 1 V2000
200
- M END
201
- > <ActivityOutcome_CPDBAS_Hamster>
202
- inactive
203
-
204
- $$$$
205
-
206
-
207
-
208
- 21 22 0 0 0 0 0 0 0 0 1 V2000
209
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210
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211
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212
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213
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214
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215
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216
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217
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218
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219
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220
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221
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222
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223
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225
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227
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229
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230
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231
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232
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233
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234
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235
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236
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237
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238
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239
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240
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241
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242
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243
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244
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245
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246
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247
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248
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249
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250
- 18 21 1 0 0 0 0
251
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252
- M END
253
- > <ActivityOutcome_CPDBAS_Hamster>
254
- inactive
255
-
256
- $$$$
257
-
258
-
259
-
260
- 4 3 0 0 0 0 0 0 0 0 1 V2000
261
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262
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263
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264
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265
- 1 2 1 0 0 0 0
266
- 2 3 1 0 0 0 0
267
- 3 4 1 0 0 0 0
268
- M END
269
- > <ActivityOutcome_CPDBAS_Hamster>
270
- active
271
-
272
- $$$$
273
-
274
-
275
-
276
- 5 4 0 0 0 0 0 0 0 0 1 V2000
277
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278
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279
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280
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281
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282
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283
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284
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285
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286
- M END
287
- > <ActivityOutcome_CPDBAS_Hamster>
288
- inactive
289
-
290
- $$$$
291
-
292
-
293
-
294
- 21 22 0 0 0 0 0 0 0 0 1 V2000
295
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296
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297
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310
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311
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313
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314
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315
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316
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317
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318
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319
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320
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321
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322
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323
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334
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335
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336
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337
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338
- M END
339
- > <ActivityOutcome_CPDBAS_Hamster>
340
- inactive
341
-
342
- $$$$
343
-
344
-
345
-
346
- 11 12 0 0 0 0 0 0 0 0 1 V2000
347
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348
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349
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357
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358
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359
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360
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361
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364
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366
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367
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368
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369
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370
- M END
371
- > <ActivityOutcome_CPDBAS_Hamster>
372
- inactive
373
-
374
- $$$$
375
-
376
-
377
-
378
- 18 19 0 0 0 0 0 0 0 0 1 V2000
379
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380
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381
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387
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391
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393
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395
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396
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397
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398
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399
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400
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401
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402
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405
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410
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411
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412
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413
- 14 15 1 0 0 0 0
414
- 14 17 1 0 0 0 0
415
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416
- M END
417
- > <ActivityOutcome_CPDBAS_Hamster>
418
- active
419
-
420
- $$$$
421
-
422
-
423
-
424
- 19 20 0 0 0 0 0 0 0 0 1 V2000
425
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426
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427
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429
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435
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437
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438
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441
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444
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446
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449
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450
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464
- M END
465
- > <ActivityOutcome_CPDBAS_Hamster>
466
- inactive
467
-
468
- $$$$
469
-
470
-
471
-
472
- 9 8 0 0 0 0 0 0 0 0 1 V2000
473
- 2.6588 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
474
- 1.9976 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
475
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476
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477
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478
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479
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480
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481
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482
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483
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485
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486
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487
- 5 6 1 0 0 0 0
488
- 6 7 2 0 0 0 0
489
- 8 9 2 0 0 0 0
490
- M END
491
- > <ActivityOutcome_CPDBAS_Hamster>
492
- active
493
-
494
- $$$$
495
-
496
-
497
-
498
- 19 23 0 0 0 0 0 0 0 0 1 V2000
499
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500
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501
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502
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503
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505
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506
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507
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517
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518
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519
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521
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523
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524
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525
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526
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527
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530
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532
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534
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536
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537
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538
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539
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540
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541
- M END
542
- > <ActivityOutcome_CPDBAS_Hamster>
543
- inactive
544
-
545
- $$$$
546
-
547
-
548
-
549
- 6 5 0 0 0 0 0 0 0 0 1 V2000
550
- 1.3307 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
551
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556
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557
- 2 3 1 0 0 0 0
558
- 2 6 1 0 0 0 0
559
- 3 4 1 0 0 0 0
560
- 3 5 1 0 0 0 0
561
- M END
562
- > <ActivityOutcome_CPDBAS_Hamster>
563
- active
564
-
565
- $$$$
566
-
567
-
568
-
569
- 4 3 0 0 0 0 0 0 0 0 1 V2000
570
- 1.9950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
571
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572
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573
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574
- 1 2 1 0 0 0 0
575
- 2 3 1 0 0 0 0
576
- 2 4 1 0 0 0 0
577
- M END
578
- > <ActivityOutcome_CPDBAS_Hamster>
579
- active
580
-
581
- $$$$
582
-
583
-
584
-
585
- 8 5 0 0 0 0 0 0 0 0 1 V2000
586
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587
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588
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589
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590
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591
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593
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595
- 1 4 1 0 0 0 0
596
- 2 3 1 0 0 0 0
597
- 5 6 1 0 0 0 0
598
- 7 8 1 0 0 0 0
599
- M END
600
- > <ActivityOutcome_CPDBAS_Hamster>
601
- active
602
-
603
- $$$$
604
-
605
-
606
-
607
- 3 2 0 0 0 0 0 0 0 0 1 V2000
608
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609
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610
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611
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612
- 2 3 1 0 0 0 0
613
- M END
614
- > <ActivityOutcome_CPDBAS_Hamster>
615
- inactive
616
-
617
- $$$$
618
-
619
-
620
-
621
- 11 10 0 0 0 0 0 0 0 0 1 V2000
622
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623
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627
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628
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630
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631
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632
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633
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634
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635
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638
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639
- 6 7 2 0 0 0 0
640
- 8 9 1 0 0 0 0
641
- 9 10 1 0 0 0 0
642
- 10 11 1 0 0 0 0
643
- M END
644
- > <ActivityOutcome_CPDBAS_Hamster>
645
- active
646
-
647
- $$$$
648
-
649
-
650
-
651
- 12 11 0 0 0 0 0 0 0 0 1 V2000
652
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653
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654
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656
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659
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660
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661
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662
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664
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665
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666
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668
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670
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671
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672
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673
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674
- 10 12 1 0 0 0 0
675
- M END
676
- > <ActivityOutcome_CPDBAS_Hamster>
677
- active
678
-
679
- $$$$
680
-
681
-
682
-
683
- 2 1 0 0 0 0 0 0 0 0 1 V2000
684
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
685
- 1.3300 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
686
- 1 2 2 0 0 0 0
687
- M END
688
- > <ActivityOutcome_CPDBAS_Hamster>
689
- inactive
690
-
691
- $$$$
692
-
693
-
694
-
695
- 17 18 0 0 0 0 0 0 0 0 2 V2000
696
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697
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703
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712
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713
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716
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717
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718
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720
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727
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728
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729
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730
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731
- M CHG 2 1 -1 2 1
732
- M END
733
- > <ActivityOutcome_CPDBAS_Hamster>
734
- active
735
-
736
- $$$$
737
-
738
-
739
-
740
- 7 7 0 0 0 0 0 0 0 0 1 V2000
741
- 0.0000 -1.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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743
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750
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751
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752
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753
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754
- 6 7 1 0 0 0 0
755
- M END
756
- > <ActivityOutcome_CPDBAS_Hamster>
757
- inactive
758
-
759
- $$$$
760
-
761
-
762
-
763
- 5 5 0 0 0 0 0 0 0 0 1 V2000
764
- 0.0000 -1.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
765
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766
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767
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768
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769
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770
- 2 3 1 0 0 0 0
771
- 3 4 1 0 0 0 0
772
- 3 5 1 0 0 0 0
773
- 4 5 1 0 0 0 0
774
- M END
775
- > <ActivityOutcome_CPDBAS_Hamster>
776
- active
777
-
778
- $$$$
779
-
780
-
781
-
782
- 24 26 0 0 1 0 0 0 0 0 1 V2000
783
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784
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785
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790
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795
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812
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813
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814
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816
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817
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818
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819
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820
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823
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826
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827
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828
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829
- 19 20 1 0 0 0 0
830
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831
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832
- 23 24 1 0 0 0 0
833
- M END
834
- > <ActivityOutcome_CPDBAS_Hamster>
835
- inactive
836
-
837
- $$$$
838
-
839
-
840
-
841
- 12 12 0 0 0 0 0 0 0 0 1 V2000
842
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844
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862
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863
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864
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865
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866
- M END
867
- > <ActivityOutcome_CPDBAS_Hamster>
868
- active
869
-
870
- $$$$
871
-
872
-
873
-
874
- 2 1 0 0 0 0 0 0 0 0 1 V2000
875
- 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
876
- 1.3300 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
877
- 1 2 1 0 0 0 0
878
- M END
879
- > <ActivityOutcome_CPDBAS_Hamster>
880
- active
881
-
882
- $$$$
883
-
884
-
885
-
886
- 7 5 0 0 0 0 0 0 0 0 1 V2000
887
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888
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889
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890
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891
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892
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893
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894
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895
- 2 3 2 0 0 0 0
896
- 2 4 2 0 0 0 0
897
- 2 5 1 0 0 0 0
898
- 6 7 1 0 0 0 0
899
- M END
900
- > <ActivityOutcome_CPDBAS_Hamster>
901
- active
902
-
903
- $$$$
904
-
905
-
906
-
907
- 18 20 0 0 0 0 0 0 0 0 1 V2000
908
- 0.0000 -2.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
909
- 1.3313 -2.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
910
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911
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912
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913
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914
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915
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916
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917
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- $$$$
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955
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967
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- $$$$
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970
-
971
-
972
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973
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996
-
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998
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999
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1000
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1001
- 9 9 0 0 0 0 0 0 0 0 1 V2000
1002
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1020
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1022
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1023
-
1024
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1025
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1026
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1027
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1028
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1029
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1057
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1058
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1060
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1061
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1062
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1063
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1064
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1065
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1066
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1095
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1096
- $$$$
1097
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1098
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1099
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1100
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1101
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1124
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1126
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1127
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1128
- $$$$
1129
-
1130
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1131
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1132
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1133
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1173
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1174
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1175
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1176
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1177
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1178
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1179
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1180
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1181
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1232
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1233
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1250
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1251
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1252
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1253
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1254
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1255
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1256
-
1257
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1258
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1259
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1268
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1269
- > <ActivityOutcome_CPDBAS_Hamster>
1270
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1271
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1272
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1273
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1274
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1275
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1276
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1277
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1290
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1291
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1292
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1293
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1294
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1295
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1296
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1297
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1298
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1299
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1302
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1305
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1306
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1309
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1310
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1311
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1332
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1333
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1334
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1335
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1336
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1337
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1338
- 10 11 1 0 0 0 0
1339
- 11 12 1 0 0 0 0
1340
- 12 13 1 0 0 0 0
1341
- 12 15 1 0 0 0 0
1342
- 13 14 2 0 0 0 0
1343
- M END
1344
- > <ActivityOutcome_CPDBAS_Hamster>
1345
- inactive
1346
-
1347
- $$$$
1348
-
1349
-
1350
-
1351
- 9 9 0 0 0 0 0 0 0 0 1 V2000
1352
- 0.0000 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1353
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1354
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1355
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1356
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1357
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1358
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1359
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1360
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1361
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1362
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1363
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1364
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1365
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1366
- 4 6 1 0 0 0 0
1367
- 6 7 1 0 0 0 0
1368
- 7 8 2 0 0 0 0
1369
- 7 9 1 0 0 0 0
1370
- M END
1371
- > <ActivityOutcome_CPDBAS_Hamster>
1372
- active
1373
-
1374
- $$$$
1375
-
1376
-
1377
-
1378
- 23 25 0 0 0 0 0 0 0 0 1 V2000
1379
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1380
- 2.2982 -4.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1381
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1382
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1383
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1384
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1385
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1386
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1387
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1388
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1389
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1390
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1391
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1392
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1393
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1395
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1396
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1397
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1398
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1399
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1400
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1401
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1402
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1403
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1404
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1405
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1406
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1407
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1408
- 6 7 1 0 0 0 0
1409
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1410
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1411
- 8 9 1 0 0 0 0
1412
- 9 10 2 0 0 0 0
1413
- 10 11 1 0 0 0 0
1414
- 10 13 1 0 0 0 0
1415
- 11 12 2 0 0 0 0
1416
- 13 14 1 0 0 0 0
1417
- 13 18 1 0 0 0 0
1418
- 14 15 1 0 0 0 0
1419
- 15 16 1 0 0 0 0
1420
- 16 17 1 0 0 0 0
1421
- 17 18 2 0 0 0 0
1422
- 17 22 1 0 0 0 0
1423
- 18 19 1 0 0 0 0
1424
- 19 20 2 0 0 0 0
1425
- 20 21 1 0 0 0 0
1426
- 21 22 2 0 0 0 0
1427
- M END
1428
- > <ActivityOutcome_CPDBAS_Hamster>
1429
- inactive
1430
-
1431
- $$$$
1432
-
1433
-
1434
-
1435
- 4 2 0 0 0 0 0 0 0 0 2 V2000
1436
- 2.3030 -0.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1437
- 1.1515 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1438
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1439
- 1.1975 -1.9944 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
1440
- 1 2 2 0 0 0 0
1441
- 2 3 1 0 0 0 0
1442
- M CHG 2 3 -1 4 1
1443
- M END
1444
- > <ActivityOutcome_CPDBAS_Hamster>
1445
- inactive
1446
-
1447
- $$$$
1448
-
1449
-
1450
-
1451
- 17 18 0 0 0 0 0 0 0 0 2 V2000
1452
- 1.2652 -1.2985 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1453
- 0.0000 -1.7091 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1454
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1455
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1456
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1457
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1458
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1459
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1460
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1461
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1462
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1463
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1464
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1465
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1466
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1467
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1468
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1469
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1470
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1471
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1472
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1473
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1474
- 5 6 1 0 0 0 0
1475
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1476
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1477
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1478
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1479
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1480
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1481
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1482
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1483
- 12 13 1 0 0 0 0
1484
- 14 15 1 0 0 0 0
1485
- 15 16 2 0 0 0 0
1486
- 15 17 1 0 0 0 0
1487
- M CHG 2 1 1 2 -1
1488
- M END
1489
- > <ActivityOutcome_CPDBAS_Hamster>
1490
- active
1491
-
1492
- $$$$
1493
-
1494
-
1495
-
1496
- 16 17 0 0 0 0 0 0 0 0 2 V2000
1497
- 10.9589 -1.9945 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1498
- 9.8082 -1.3260 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1499
- 9.8082 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1500
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1501
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1502
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1503
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1504
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1505
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1506
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1507
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1508
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1509
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1510
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1511
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1512
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1513
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1514
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1515
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1516
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1517
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1518
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1519
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1520
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1521
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1522
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1523
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1524
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1525
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1526
- 12 13 2 0 0 0 0
1527
- 12 14 1 0 0 0 0
1528
- 14 15 1 0 0 0 0
1529
- 15 16 2 0 0 0 0
1530
- M CHG 2 1 -1 2 1
1531
- M END
1532
- > <ActivityOutcome_CPDBAS_Hamster>
1533
- active
1534
-
1535
- $$$$
1536
-
1537
-
1538
-
1539
- 15 17 0 0 0 0 0 0 0 0 2 V2000
1540
- 4.2842 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1541
- 4.2842 -1.3283 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1542
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1543
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1544
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1545
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1546
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1547
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1548
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1549
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1550
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1551
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1552
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1553
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1554
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1555
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1556
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1557
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1558
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1559
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1560
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1561
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1562
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1563
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1564
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1565
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1566
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1567
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1568
- 10 11 1 0 0 0 0
1569
- 11 12 2 0 0 0 0
1570
- 12 13 1 0 0 0 0
1571
- 13 14 1 0 0 0 0
1572
- M CHG 2 2 1 15 -1
1573
- M END
1574
- > <ActivityOutcome_CPDBAS_Hamster>
1575
- inactive
1576
-
1577
- $$$$
1578
-
1579
-
1580
-
1581
- 12 11 0 0 0 0 0 0 0 0 1 V2000
1582
- 3.3277 -1.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1583
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1584
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1585
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1586
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1588
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1590
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1591
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1592
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1593
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1594
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1595
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1596
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1597
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1598
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1599
- 3 6 1 0 0 0 0
1600
- 4 5 1 0 0 0 0
1601
- 7 8 1 0 0 0 0
1602
- 8 9 1 0 0 0 0
1603
- 8 10 1 0 0 0 0
1604
- 11 12 2 0 0 0 0
1605
- M END
1606
- > <ActivityOutcome_CPDBAS_Hamster>
1607
- active
1608
-
1609
- $$$$
1610
-
1611
-
1612
-
1613
- 12 11 0 0 0 0 0 0 0 0 1 V2000
1614
- 3.3277 -1.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1615
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1616
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1619
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1620
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1621
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1622
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1623
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1624
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1625
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1626
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1627
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1628
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1629
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1630
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1631
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1632
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1633
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1634
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1635
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1636
- 11 12 2 0 0 0 0
1637
- M END
1638
- > <ActivityOutcome_CPDBAS_Hamster>
1639
- active
1640
-
1641
- $$$$
1642
-
1643
-
1644
-
1645
- 11 10 0 0 0 0 0 0 0 0 1 V2000
1646
- 3.9901 -2.3031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1647
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1648
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1649
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1650
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1651
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1658
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1659
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1660
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1661
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1662
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1663
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1664
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1665
- 8 9 1 0 0 0 0
1666
- 10 11 2 0 0 0 0
1667
- M END
1668
- > <ActivityOutcome_CPDBAS_Hamster>
1669
- inactive
1670
-
1671
- $$$$
1672
-
1673
-
1674
-
1675
- 10 9 0 0 0 0 0 0 0 0 1 V2000
1676
- 1.9973 -3.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1677
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1678
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1679
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1680
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1681
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1682
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1683
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1684
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1686
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1687
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1688
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1689
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1690
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1691
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1692
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1693
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1694
- 9 10 2 0 0 0 0
1695
- M END
1696
- > <ActivityOutcome_CPDBAS_Hamster>
1697
- active
1698
-
1699
- $$$$
1700
-
1701
-
1702
-
1703
- 11 11 0 0 0 0 0 0 0 0 1 V2000
1704
- 3.3269 -3.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1705
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1706
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1707
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1708
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1709
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1710
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1711
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1712
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1713
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1714
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1715
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1716
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1717
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1718
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1719
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1720
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1721
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1722
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1723
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1724
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1725
- 7 8 2 0 0 0 0
1726
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1727
- > <ActivityOutcome_CPDBAS_Hamster>
1728
- active
1729
-
1730
- $$$$
1731
-
1732
-
1733
-
1734
- 10 9 0 0 0 0 0 0 0 0 1 V2000
1735
- 1.9973 -3.4592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1736
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1737
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1740
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1741
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1747
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1748
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1749
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1751
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1752
- 7 8 2 0 0 0 0
1753
- 9 10 2 0 0 0 0
1754
- M END
1755
- > <ActivityOutcome_CPDBAS_Hamster>
1756
- active
1757
-
1758
- $$$$
1759
-
1760
-
1761
-
1762
- 9 8 0 0 0 0 0 0 0 0 1 V2000
1763
- 2.3046 -1.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1764
- 3.4569 -2.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1765
- 4.6092 -1.9992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1766
- 4.6092 -0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1767
- 3.4569 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1768
- 5.7615 -2.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1769
- 2.3046 -0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1770
- 1.1523 -2.6618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1771
- 0.0000 -1.9992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1772
- 1 2 1 0 0 0 0
1773
- 1 7 1 0 0 0 0
1774
- 1 8 1 0 0 0 0
1775
- 2 3 1 0 0 0 0
1776
- 3 4 1 0 0 0 0
1777
- 3 6 1 0 0 0 0
1778
- 4 5 1 0 0 0 0
1779
- 8 9 2 0 0 0 0
1780
- M END
1781
- > <ActivityOutcome_CPDBAS_Hamster>
1782
- active
1783
-
1784
- $$$$
1785
-
1786
-
1787
-
1788
- 8 8 0 0 0 0 0 0 0 0 1 V2000
1789
- 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1790
- 0.6654 -1.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1791
- 1.9962 -1.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1792
- 2.6569 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1793
- 3.9877 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1794
- 4.6531 -1.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1795
- 3.9877 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1796
- 2.6569 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1797
- 1 2 2 0 0 0 0
1798
- 2 3 1 0 0 0 0
1799
- 3 4 1 0 0 0 0
1800
- 3 8 1 0 0 0 0
1801
- 4 5 1 0 0 0 0
1802
- 5 6 1 0 0 0 0
1803
- 6 7 1 0 0 0 0
1804
- 7 8 1 0 0 0 0
1805
- M END
1806
- > <ActivityOutcome_CPDBAS_Hamster>
1807
- active
1808
-
1809
- $$$$
1810
-
1811
-
1812
-
1813
- 13 14 0 0 0 0 0 0 0 0 1 V2000
1814
- 2.2670 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1815
- 3.5961 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1816
- 4.2606 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1817
- 3.5961 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1818
- 2.2670 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1819
- 1.5962 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1820
- 1.5962 -3.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1821
- 2.1427 -4.6705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1822
- 3.4408 -4.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1823
- 3.8507 -6.2108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1824
- 1.1490 -5.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1825
- 0.0000 -4.8941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1826
- 0.2795 -3.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1827
- 1 2 1 0 0 0 0
1828
- 1 6 2 0 0 0 0
1829
- 2 3 2 0 0 0 0
1830
- 3 4 1 0 0 0 0
1831
- 4 5 2 0 0 0 0
1832
- 5 6 1 0 0 0 0
1833
- 5 7 1 0 0 0 0
1834
- 7 8 1 0 0 0 0
1835
- 7 13 1 0 0 0 0
1836
- 8 9 1 0 0 0 0
1837
- 8 11 1 0 0 0 0
1838
- 9 10 2 0 0 0 0
1839
- 11 12 1 0 0 0 0
1840
- 12 13 1 0 0 0 0
1841
- M END
1842
- > <ActivityOutcome_CPDBAS_Hamster>
1843
- active
1844
-
1845
- $$$$
1846
-
1847
-
1848
-
1849
- 14 15 0 0 0 0 0 0 0 0 2 V2000
1850
- 5.5085 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1851
- 6.1727 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1852
- 5.5085 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1853
- 4.1800 -3.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1854
- 3.5091 -2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1855
- 4.1800 -1.1540 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1856
- 3.5091 0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1857
- 3.5091 -4.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1858
- 4.0525 -5.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1859
- 3.0662 -6.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1860
- 1.9122 -6.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1861
- 2.1873 -4.7436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1862
- 1.3016 -3.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1863
- 0.0000 -4.0324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1864
- 1 2 2 0 0 0 0
1865
- 1 6 1 0 0 0 0
1866
- 2 3 1 0 0 0 0
1867
- 3 4 2 0 0 0 0
1868
- 4 5 1 0 0 0 0
1869
- 4 8 1 0 0 0 0
1870
- 5 6 2 0 0 0 0
1871
- 6 7 1 0 0 0 0
1872
- 8 9 1 0 0 0 0
1873
- 8 12 1 0 0 0 0
1874
- 9 10 1 0 0 0 0
1875
- 10 11 1 0 0 0 0
1876
- 11 12 1 0 0 0 0
1877
- 12 13 1 0 0 0 0
1878
- 13 14 2 0 0 0 0
1879
- M CHG 2 6 1 7 -1
1880
- M END
1881
- > <ActivityOutcome_CPDBAS_Hamster>
1882
- inactive
1883
-
1884
- $$$$
1885
-
1886
-
1887
-
1888
- 8 8 0 0 0 0 0 0 0 0 1 V2000
1889
- 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1890
- 0.6654 -1.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1891
- 1.9962 -1.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1892
- 2.6569 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1893
- 3.9877 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1894
- 4.6531 -1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1895
- 3.9877 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1896
- 2.6569 -2.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1897
- 1 2 2 0 0 0 0
1898
- 2 3 1 0 0 0 0
1899
- 3 4 1 0 0 0 0
1900
- 3 8 1 0 0 0 0
1901
- 4 5 1 0 0 0 0
1902
- 5 6 1 0 0 0 0
1903
- 6 7 1 0 0 0 0
1904
- 7 8 1 0 0 0 0
1905
- M END
1906
- > <ActivityOutcome_CPDBAS_Hamster>
1907
- active
1908
-
1909
- $$$$
1910
-
1911
-
1912
-
1913
- 7 7 0 0 0 0 0 0 0 0 1 V2000
1914
- 0.0000 -1.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1915
- 1.1503 -2.2653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1916
- 2.3050 -1.5998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1917
- 2.4416 -0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1918
- 3.7417 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1919
- 4.4072 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1920
- 3.5169 -2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1921
- 1 2 2 0 0 0 0
1922
- 2 3 1 0 0 0 0
1923
- 3 4 1 0 0 0 0
1924
- 3 7 1 0 0 0 0
1925
- 4 5 1 0 0 0 0
1926
- 5 6 1 0 0 0 0
1927
- 6 7 1 0 0 0 0
1928
- M END
1929
- > <ActivityOutcome_CPDBAS_Hamster>
1930
- active
1931
-
1932
- $$$$
1933
-
1934
-
1935
-
1936
- 13 12 0 0 0 0 0 0 0 0 1 V2000
1937
- 3.3259 -3.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1938
- 3.9879 -2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1939
- 3.3259 -1.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1940
- 1.9939 -1.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1941
- 1.3320 -2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1942
- 1.9939 -3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1943
- 0.0000 -2.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1944
- 3.9879 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1945
- 5.3199 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1946
- 5.3199 -2.2970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1947
- 5.9818 -3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1948
- 7.3138 -3.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1949
- 7.9758 -4.6020 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1950
- 1 2 2 0 0 0 0
1951
- 2 3 1 0 0 0 0
1952
- 2 10 1 0 0 0 0
1953
- 3 4 1 0 0 0 0
1954
- 3 8 1 0 0 0 0
1955
- 4 5 1 0 0 0 0
1956
- 5 6 1 0 0 0 0
1957
- 5 7 2 0 0 0 0
1958
- 8 9 2 0 0 0 0
1959
- 10 11 1 0 0 0 0
1960
- 11 12 1 0 0 0 0
1961
- 12 13 1 0 0 0 0
1962
- M END
1963
- > <ActivityOutcome_CPDBAS_Hamster>
1964
- active
1965
-
1966
- $$$$
1967
-
1968
-
1969
-
1970
- 10 9 0 0 0 0 0 0 0 0 1 V2000
1971
- 2.3042 -1.9989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1972
- 2.3042 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1973
- 3.4563 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1974
- 1.1521 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1975
- 1.1521 -2.6614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1976
- 0.0000 -1.9989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1977
- 3.4563 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1978
- 4.6084 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1979
- 5.7605 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1980
- 4.6084 -0.6682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1981
- 1 2 1 0 0 0 0
1982
- 1 5 1 0 0 0 0
1983
- 1 7 1 0 0 0 0
1984
- 2 3 2 0 0 0 0
1985
- 2 4 1 0 0 0 0
1986
- 5 6 2 0 0 0 0
1987
- 7 8 1 0 0 0 0
1988
- 8 9 1 0 0 0 0
1989
- 8 10 2 0 0 0 0
1990
- M END
1991
- > <ActivityOutcome_CPDBAS_Hamster>
1992
- active
1993
-
1994
- $$$$
1995
-
1996
-
1997
-
1998
- 11 11 0 0 0 0 0 0 0 0 1 V2000
1999
- 5.7578 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2000
- 4.6046 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2001
- 3.4595 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2002
- 2.3063 -2.6612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2003
- 1.1532 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2004
- 0.0000 -1.3306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2005
- 5.7578 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2006
- 6.9109 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2007
- 8.0641 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2008
- 8.0641 -1.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2009
- 6.9109 -2.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2010
- 1 2 1 0 0 0 0
2011
- 1 7 2 0 0 0 0
2012
- 1 11 1 0 0 0 0
2013
- 2 3 1 0 0 0 0
2014
- 3 4 1 0 0 0 0
2015
- 4 5 2 0 0 0 0
2016
- 5 6 2 0 0 0 0
2017
- 7 8 1 0 0 0 0
2018
- 8 9 2 0 0 0 0
2019
- 9 10 1 0 0 0 0
2020
- 10 11 2 0 0 0 0
2021
- M END
2022
- > <ActivityOutcome_CPDBAS_Hamster>
2023
- inactive
2024
-
2025
- $$$$
2026
-
2027
-
2028
-
2029
- 17 18 0 0 0 0 0 0 0 0 1 V2000
2030
- 2.3044 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2031
- 2.3044 -1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2032
- 3.4567 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2033
- 4.7640 -2.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2034
- 5.6208 -1.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2035
- 6.9281 -1.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2036
- 7.3860 -2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2037
- 6.5292 -3.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2038
- 5.2219 -3.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2039
- 3.4567 -3.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2040
- 4.6089 -3.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2041
- 2.3044 -3.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2042
- 1.1522 -3.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2043
- 0.0000 -3.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2044
- 1.1522 -1.9942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2045
- 3.9146 -0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2046
- 5.2219 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2047
- 1 2 2 0 0 0 0
2048
- 2 3 1 0 0 0 0
2049
- 2 15 1 0 0 0 0
2050
- 3 4 1 0 0 0 0
2051
- 3 10 1 0 0 0 0
2052
- 3 16 1 0 0 0 0
2053
- 4 5 2 0 0 0 0
2054
- 4 9 1 0 0 0 0
2055
- 5 6 1 0 0 0 0
2056
- 6 7 2 0 0 0 0
2057
- 7 8 1 0 0 0 0
2058
- 8 9 2 0 0 0 0
2059
- 10 11 2 0 0 0 0
2060
- 10 12 1 0 0 0 0
2061
- 12 13 1 0 0 0 0
2062
- 13 14 2 0 0 0 0
2063
- 13 15 1 0 0 0 0
2064
- 16 17 1 0 0 0 0
2065
- M END
2066
- > <ActivityOutcome_CPDBAS_Hamster>
2067
- inactive
2068
-
2069
- $$$$
2070
-
2071
-
2072
-
2073
- 17 19 0 0 0 0 0 0 0 0 1 V2000
2074
- 5.7546 -2.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2075
- 6.9055 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2076
- 6.9055 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2077
- 5.7546 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2078
- 4.6037 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2079
- 4.6037 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2080
- 3.4528 -2.6609 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2081
- 2.3018 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2082
- 1.1509 -2.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2083
- 0.0000 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2084
- 0.0000 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2085
- 1.1509 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2086
- 2.3018 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2087
- 8.0564 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2088
- 9.2074 -0.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2089
- 9.2074 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2090
- 8.0564 -2.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2091
- 1 2 2 0 0 0 0
2092
- 1 6 1 0 0 0 0
2093
- 2 3 1 0 0 0 0
2094
- 2 17 1 0 0 0 0
2095
- 3 4 2 0 0 0 0
2096
- 3 14 1 0 0 0 0
2097
- 4 5 1 0 0 0 0
2098
- 5 6 2 0 0 0 0
2099
- 6 7 1 0 0 0 0
2100
- 7 8 1 0 0 0 0
2101
- 8 9 2 0 0 0 0
2102
- 8 13 1 0 0 0 0
2103
- 9 10 1 0 0 0 0
2104
- 10 11 2 0 0 0 0
2105
- 11 12 1 0 0 0 0
2106
- 12 13 2 0 0 0 0
2107
- 14 15 2 0 0 0 0
2108
- 15 16 1 0 0 0 0
2109
- 16 17 2 0 0 0 0
2110
- M END
2111
- > <ActivityOutcome_CPDBAS_Hamster>
2112
- inactive
2113
-
2114
- $$$$
2115
-
2116
-
2117
-
2118
- 23 26 0 0 0 0 0 0 0 0 1 V2000
2119
- 4.6025 -7.9798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2120
- 4.6025 -6.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2121
- 3.4579 -5.9889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2122
- 3.4579 -4.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2123
- 2.3053 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2124
- 1.1526 -4.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2125
- 0.0000 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2126
- 0.0000 -2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2127
- 1.1526 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2128
- 2.3053 -2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2129
- 1.1526 -5.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2130
- 2.3053 -6.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2131
- 4.6025 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2132
- 5.7552 -4.6589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2133
- 5.7552 -5.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2134
- 6.9078 -3.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2135
- 8.0604 -4.6589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2136
- 6.9078 -2.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2137
- 5.7552 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2138
- 5.7552 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2139
- 6.9078 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2140
- 8.0604 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2141
- 8.0604 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2142
- 1 2 2 0 0 0 0
2143
- 2 3 1 0 0 0 0
2144
- 2 15 1 0 0 0 0
2145
- 3 4 1 0 0 0 0
2146
- 3 12 1 0 0 0 0
2147
- 4 5 1 0 0 0 0
2148
- 4 13 1 0 0 0 0
2149
- 5 6 2 0 0 0 0
2150
- 5 10 1 0 0 0 0
2151
- 6 7 1 0 0 0 0
2152
- 6 11 1 0 0 0 0
2153
- 7 8 2 0 0 0 0
2154
- 8 9 1 0 0 0 0
2155
- 9 10 2 0 0 0 0
2156
- 11 12 1 0 0 0 0
2157
- 13 14 1 0 0 0 0
2158
- 14 15 1 0 0 0 0
2159
- 14 16 1 0 0 0 0
2160
- 16 17 2 0 0 0 0
2161
- 16 18 1 0 0 0 0
2162
- 18 19 1 0 0 0 0
2163
- 18 23 1 0 0 0 0
2164
- 19 20 1 0 0 0 0
2165
- 20 21 1 0 0 0 0
2166
- 21 22 1 0 0 0 0
2167
- 22 23 1 0 0 0 0
2168
- M END
2169
- > <ActivityOutcome_CPDBAS_Hamster>
2170
- inactive
2171
-
2172
- $$$$
2173
-
2174
-
2175
-
2176
- 11 11 0 0 0 0 0 0 0 0 1 V2000
2177
- 1.9925 -2.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2178
- 2.6567 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2179
- 3.9910 -1.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2180
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2479
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2480
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2495
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2496
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2497
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2498
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2499
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2515
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2517
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2518
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2519
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2529
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2531
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2532
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2533
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2560
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2561
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2563
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2564
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2565
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2566
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2567
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2568
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- 1.1543 -3.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2578
- 5.7577 -3.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2579
- 6.9120 -3.3247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2580
- 3.4560 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2581
- 1 2 1 0 0 0 0
2582
- 1 6 1 0 0 0 0
2583
- 1 12 1 0 0 0 0
2584
- 2 3 1 0 0 0 0
2585
- 3 4 1 0 0 0 0
2586
- 3 10 1 0 0 0 0
2587
- 4 5 1 0 0 0 0
2588
- 5 6 1 0 0 0 0
2589
- 5 9 1 0 0 0 0
2590
- 6 7 1 0 0 0 0
2591
- 7 8 2 0 0 0 0
2592
- 10 11 2 0 0 0 0
2593
- M END
2594
- > <ActivityOutcome_CPDBAS_Hamster>
2595
- active
2596
-
2597
- $$$$
2598
-
2599
-
2600
-
2601
- 9 8 0 0 0 0 0 0 0 0 1 V2000
2602
- 4.6053 -1.9954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2603
- 3.4522 -1.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2604
- 2.2992 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2605
- 1.1530 -1.3257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2606
- 0.0000 -1.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2607
- 1.1530 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2608
- 4.6053 -3.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2609
- 5.7514 -1.3257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2610
- 6.9045 -1.9954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2611
- 1 2 1 0 0 0 0
2612
- 1 7 1 0 0 0 0
2613
- 1 8 1 0 0 0 0
2614
- 2 3 1 0 0 0 0
2615
- 3 4 1 0 0 0 0
2616
- 4 5 1 0 0 0 0
2617
- 4 6 1 0 0 0 0
2618
- 8 9 2 0 0 0 0
2619
- M END
2620
- > <ActivityOutcome_CPDBAS_Hamster>
2621
- active
2622
-
2623
- $$$$
2624
-
2625
-
2626
-
2627
- 10 10 0 0 0 0 0 0 0 0 1 V2000
2628
- 0.6656 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2629
- 1.9968 -1.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2630
- 2.6577 -2.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2631
- 3.9889 -2.3040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2632
- 4.6545 -1.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2633
- 1.9968 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2634
- 0.6656 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2635
- 0.0000 -2.3040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2636
- 0.0000 -4.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2637
- 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2638
- 1 2 1 0 0 0 0
2639
- 1 8 1 0 0 0 0
2640
- 1 10 1 0 0 0 0
2641
- 2 3 1 0 0 0 0
2642
- 3 4 1 0 0 0 0
2643
- 3 6 1 0 0 0 0
2644
- 4 5 2 0 0 0 0
2645
- 6 7 1 0 0 0 0
2646
- 7 8 1 0 0 0 0
2647
- 7 9 1 0 0 0 0
2648
- M END
2649
- > <ActivityOutcome_CPDBAS_Hamster>
2650
- active
2651
-
2652
- $$$$
2653
-
2654
-
2655
-
2656
- 9 9 0 0 0 0 0 0 0 0 1 V2000
2657
- 2.1136 -0.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2658
- 3.3772 -0.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2659
- 3.3772 -2.1136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2660
- 2.1136 -2.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2661
- 1.3316 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2662
- 0.0000 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2663
- 4.4538 -2.8956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2664
- 5.6665 -2.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2665
- 4.4538 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2666
- 1 2 1 0 0 0 0
2667
- 1 5 1 0 0 0 0
2668
- 2 3 1 0 0 0 0
2669
- 2 9 2 0 0 0 0
2670
- 3 4 1 0 0 0 0
2671
- 3 7 1 0 0 0 0
2672
- 4 5 1 0 0 0 0
2673
- 5 6 1 0 0 0 0
2674
- 7 8 2 0 0 0 0
2675
- M END
2676
- > <ActivityOutcome_CPDBAS_Hamster>
2677
- active
2678
-
2679
- $$$$
2680
-
2681
-
2682
-
2683
- 9 8 0 0 0 0 0 0 0 0 1 V2000
2684
- 0.0000 -1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2685
- 0.6644 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2686
- 1.9932 -2.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2687
- 2.6576 -1.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2688
- 1.9932 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2689
- 3.9924 -1.1552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2690
- 4.6568 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2691
- 4.6568 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2692
- 5.9855 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2693
- 1 2 1 0 0 0 0
2694
- 2 3 1 0 0 0 0
2695
- 3 4 1 0 0 0 0
2696
- 4 5 2 0 0 0 0
2697
- 4 6 1 0 0 0 0
2698
- 6 7 1 0 0 0 0
2699
- 6 8 1 0 0 0 0
2700
- 8 9 2 0 0 0 0
2701
- M END
2702
- > <ActivityOutcome_CPDBAS_Hamster>
2703
- active
2704
-
2705
- $$$$
2706
-
2707
-
2708
-
2709
- 7 7 0 0 0 0 0 0 0 0 1 V2000
2710
- 3.5169 -2.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2711
- 2.3050 -1.5998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2712
- 2.4416 -0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2713
- 3.7417 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2714
- 4.4072 -1.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2715
- 1.1503 -2.2653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2716
- 0.0000 -1.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2717
- 1 2 1 0 0 0 0
2718
- 1 5 1 0 0 0 0
2719
- 2 3 1 0 0 0 0
2720
- 2 6 1 0 0 0 0
2721
- 3 4 1 0 0 0 0
2722
- 4 5 1 0 0 0 0
2723
- 6 7 2 0 0 0 0
2724
- M END
2725
- > <ActivityOutcome_CPDBAS_Hamster>
2726
- active
2727
-
2728
- $$$$
2729
-
2730
-
2731
-
2732
- 14 14 0 0 0 0 0 0 0 0 1 V2000
2733
- 1.9935 -3.4527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2734
- 1.3316 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2735
- 1.9935 -1.1482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2736
- 3.3251 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2737
- 3.9869 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2738
- 5.3186 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2739
- 5.9804 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2740
- 7.3120 -1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2741
- 7.9739 -2.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2742
- 7.3120 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2743
- 5.9804 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2744
- 1.3316 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2745
- 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2746
- 0.0000 -2.3044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2747
- 1 2 2 0 0 0 0
2748
- 2 3 1 0 0 0 0
2749
- 2 14 1 0 0 0 0
2750
- 3 4 1 0 0 0 0
2751
- 3 12 1 0 0 0 0
2752
- 4 5 1 0 0 0 0
2753
- 5 6 1 0 0 0 0
2754
- 6 7 2 0 0 0 0
2755
- 6 11 1 0 0 0 0
2756
- 7 8 1 0 0 0 0
2757
- 8 9 2 0 0 0 0
2758
- 9 10 1 0 0 0 0
2759
- 10 11 2 0 0 0 0
2760
- 12 13 2 0 0 0 0
2761
- M END
2762
- > <ActivityOutcome_CPDBAS_Hamster>
2763
- active
2764
-
2765
- $$$$
2766
-
2767
-
2768
-
2769
- 6 6 0 0 0 0 0 0 0 0 1 V2000
2770
- 2.2694 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2771
- 2.2694 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2772
- 0.9376 -1.3318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2773
- 0.0000 -2.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2774
- 0.3409 -3.5516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2775
- 0.9376 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2776
- 1 2 1 0 0 0 0
2777
- 1 6 1 0 0 0 0
2778
- 2 3 1 0 0 0 0
2779
- 3 4 1 0 0 0 0
2780
- 3 6 1 0 0 0 0
2781
- 4 5 2 0 0 0 0
2782
- M END
2783
- > <ActivityOutcome_CPDBAS_Hamster>
2784
- active
2785
-
2786
- $$$$
2787
-
2788
-
2789
-
2790
- 6 4 0 0 0 0 0 0 0 0 2 V2000
2791
- 2.6600 -2.6600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2792
- 2.6600 -1.3320 0.0000 B 0 5 0 0 0 0 0 0 0 0 0 0
2793
- 1.3280 -1.3320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2794
- 2.6600 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2795
- 3.9880 -1.3320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2796
- 0.0000 -1.3320 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0
2797
- 1 2 1 0 0 0 0
2798
- 2 3 1 0 0 0 0
2799
- 2 4 1 0 0 0 0
2800
- 2 5 1 0 0 0 0
2801
- M CHG 2 2 -1 6 1
2802
- M END
2803
- > <ActivityOutcome_CPDBAS_Hamster>
2804
- inactive
2805
-