lazar 0.0.5 → 0.0.6

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Files changed (64) hide show
  1. checksums.yaml +4 -4
  2. data/.gitignore +10 -0
  3. data/.yardopts +4 -0
  4. data/Gemfile +2 -0
  5. data/LICENSE +674 -0
  6. data/README.md +44 -0
  7. data/Rakefile +1 -0
  8. data/VERSION +1 -0
  9. data/ext/lazar/Makefile +5 -0
  10. data/java/CdkDescriptorInfo.class +0 -0
  11. data/java/CdkDescriptorInfo.java +22 -0
  12. data/java/CdkDescriptors.class +0 -0
  13. data/java/CdkDescriptors.java +141 -0
  14. data/java/Jmol.jar +0 -0
  15. data/java/JoelibDescriptorInfo.class +0 -0
  16. data/java/JoelibDescriptorInfo.java +15 -0
  17. data/java/JoelibDescriptors.class +0 -0
  18. data/java/JoelibDescriptors.java +60 -0
  19. data/java/Rakefile +15 -0
  20. data/java/cdk-1.4.19.jar +0 -0
  21. data/java/joelib2.jar +0 -0
  22. data/java/log4j.jar +0 -0
  23. data/lazar.gemspec +28 -0
  24. data/lib/SMARTS_InteLigand.txt +983 -0
  25. data/mongoid.yml +8 -0
  26. data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +13553 -0
  27. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +436 -0
  28. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +568 -0
  29. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +87 -0
  30. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +978 -0
  31. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +1120 -0
  32. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +1113 -0
  33. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +850 -0
  34. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +829 -0
  35. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +1198 -0
  36. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +1505 -0
  37. data/test/data/EPAFHM.csv +618 -0
  38. data/test/data/EPAFHM.medi.csv +100 -0
  39. data/test/data/EPAFHM.mini.csv +22 -0
  40. data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +581 -0
  41. data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +1217 -0
  42. data/test/data/ISSCAN-multi.csv +59 -0
  43. data/test/data/LOAEL_log_mg_corrected_smiles.csv +568 -0
  44. data/test/data/LOAEL_log_mmol_corrected_smiles.csv +568 -0
  45. data/test/data/acetaldehyde.sdf +14 -0
  46. data/test/data/boiling_points.ext.sdf +11460 -0
  47. data/test/data/cpdb_100.csv +101 -0
  48. data/test/data/hamster_carcinogenicity.csv +86 -0
  49. data/test/data/hamster_carcinogenicity.mini.bool_float.csv +11 -0
  50. data/test/data/hamster_carcinogenicity.mini.bool_int.csv +11 -0
  51. data/test/data/hamster_carcinogenicity.mini.bool_string.csv +11 -0
  52. data/test/data/hamster_carcinogenicity.mini.csv +11 -0
  53. data/test/data/hamster_carcinogenicity.ntriples +618 -0
  54. data/test/data/hamster_carcinogenicity.sdf +2805 -0
  55. data/test/data/hamster_carcinogenicity.xls +0 -0
  56. data/test/data/hamster_carcinogenicity.yaml +352 -0
  57. data/test/data/hamster_carcinogenicity_with_errors.csv +88 -0
  58. data/test/data/kazius.csv +4070 -0
  59. data/test/data/multi_cell_call.csv +1067 -0
  60. data/test/data/multi_cell_call_no_dup.csv +1057 -0
  61. data/test/data/multicolumn.csv +8 -0
  62. data/test/data/rat_feature_dataset.csv +1179 -0
  63. data/test/data/wrong_dataset.csv +8 -0
  64. metadata +108 -8
data/test/data/hamster_carcinogenicity.yaml ADDED
@@ -0,0 +1,352 @@
1
+ --- !ruby/object:OpenTox::Dataset
2
+ compounds:
3
+ - http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3
4
+ - http://localhost/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)
5
+ - http://localhost/compound/InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)
6
+ - http://localhost/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
7
+ - http://localhost/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1
8
+ - http://localhost/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2
9
+ - http://localhost/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
10
+ - http://localhost/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
11
+ - http://localhost/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3
12
+ - http://localhost/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2
13
+ - http://localhost/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20)
14
+ - http://localhost/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
15
+ - http://localhost/compound/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
16
+ - http://localhost/compound/InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
17
+ - http://localhost/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2
18
+ - http://localhost/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2
19
+ - http://localhost/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3
20
+ - http://localhost/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3
21
+ - http://localhost/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H
22
+ - http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
23
+ - http://localhost/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10)
24
+ - http://localhost/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11)
25
+ - http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2
26
+ - http://localhost/compound/InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)
27
+ - http://localhost/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
28
+ - http://localhost/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2
29
+ - http://localhost/compound/InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17?/m1/s1
30
+ - http://localhost/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
31
+ - http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2
32
+ - http://localhost/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4)
33
+ - http://localhost/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3
34
+ - http://localhost/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2
35
+ - http://localhost/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
36
+ - http://localhost/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
37
+ - http://localhost/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)
38
+ - http://localhost/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)
39
+ - http://localhost/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6
40
+ - http://localhost/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H
41
+ - http://localhost/compound/InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
42
+ - http://localhost/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3
43
+ - http://localhost/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3
44
+ - http://localhost/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3
45
+ - http://localhost/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
46
+ - http://localhost/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
47
+ - http://localhost/compound/InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)
48
+ - http://localhost/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1
49
+ - http://localhost/compound/InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13)
50
+ - http://localhost/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12)
51
+ - http://localhost/compound/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2
52
+ - http://localhost/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3
53
+ - http://localhost/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3
54
+ - http://localhost/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2
55
+ - http://localhost/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3
56
+ - http://localhost/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3
57
+ - http://localhost/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3
58
+ - http://localhost/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3
59
+ - http://localhost/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
60
+ - http://localhost/compound/InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2
61
+ - http://localhost/compound/InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2
62
+ - http://localhost/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2
63
+ - http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
64
+ - http://localhost/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12)
65
+ - http://localhost/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9)
66
+ - http://localhost/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
67
+ - http://localhost/compound/InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
68
+ - http://localhost/compound/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H
69
+ - http://localhost/compound/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2
70
+ - http://localhost/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
71
+ - http://localhost/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2
72
+ - http://localhost/compound/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H
73
+ - http://localhost/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H
74
+ - http://localhost/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1
75
+ - http://localhost/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H
76
+ - http://localhost/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
77
+ - http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2
78
+ - http://localhost/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1
79
+ - http://localhost/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3
80
+ - http://localhost/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3
81
+ - http://localhost/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3
82
+ - http://localhost/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3
83
+ - http://localhost/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3
84
+ - http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2
85
+ - http://localhost/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13)
86
+ - http://localhost/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2
87
+ - http://localhost/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1
88
+ data_entries:
89
+ http://localhost/compound/InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H:
90
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
91
+ - true
92
+ http://localhost/compound/InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3:
93
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
94
+ - true
95
+ http://localhost/compound/InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2:
96
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
97
+ - false
98
+ http://localhost/compound/InChI=1S/C4H10N2O3/c1-6(5-9)2-4(8)3-7/h4,7-8H,2-3H2,1H3:
99
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
100
+ - true
101
+ http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2:
102
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
103
+ - false
104
+ http://localhost/compound/InChI=1S/C5H12N2O4/c8-2-1-7(6-11)3-5(10)4-9/h5,8-10H,1-4H2:
105
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
106
+ - false
107
+ http://localhost/compound/InChI=1S/C7H15N3O/c1-6-4-10(8-11)5-7(2)9(6)3/h6-7H,4-5H2,1-3H3:
108
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
109
+ - true
110
+ http://localhost/compound/InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2:
111
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
112
+ - true
113
+ http://localhost/compound/InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H:
114
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
115
+ - false
116
+ http://localhost/compound/InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2:
117
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
118
+ - true
119
+ http://localhost/compound/InChI=1S/C4H6N2O3/c1-3-2-6(5-8)4(7)9-3/h3H,2H2,1H3:
120
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
121
+ - true
122
+ http://localhost/compound/InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9):
123
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
124
+ - false
125
+ http://localhost/compound/InChI=1S/2C2H4O2.4H2O.3Pb/c2*1-2(3)4;;;;;;;/h2*1H3,(H,3,4);4*1H2;;;/q;;;;;;3*+2/p-6:
126
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
127
+ - false
128
+ http://localhost/compound/InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17?/m1/s1:
129
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
130
+ - false
131
+ http://localhost/compound/InChI=1S/C3H6N2O2/c6-4-5-1-2-7-3-5/h1-3H2:
132
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
133
+ - true
134
+ http://localhost/compound/InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5):
135
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
136
+ - true
137
+ http://localhost/compound/InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3:
138
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
139
+ - false
140
+ http://localhost/compound/InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3:
141
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
142
+ - true
143
+ http://localhost/compound/InChI=1S/C6H12N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h6,9,11H,2-4H2,1H3:
144
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
145
+ - true
146
+ http://localhost/compound/InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H:
147
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
148
+ - false
149
+ http://localhost/compound/InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2:
150
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
151
+ - true
152
+ http://localhost/compound/InChI=1S/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13):
153
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
154
+ - true
155
+ http://localhost/compound/InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18):
156
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
157
+ - false
158
+ http://localhost/compound/InChI=1S/H4N2.H2O4S/c1-2;1-5(2,3)4/h1-2H2;(H2,1,2,3,4):
159
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
160
+ - true
161
+ http://localhost/compound/InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2:
162
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
163
+ - true
164
+ http://localhost/compound/InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3:
165
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
166
+ - false
167
+ http://localhost/compound/InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2:
168
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
169
+ - true
170
+ http://localhost/compound/InChI=1S/C4H8N2O3/c1-3-9-4(7)6(2)5-8/h3H2,1-2H3:
171
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
172
+ - true
173
+ http://localhost/compound/InChI=1S/C6H10N2O2/c1-3-4-8(7-10)5-6(2)9/h3H,1,4-5H2,2H3:
174
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
175
+ - true
176
+ http://localhost/compound/InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H:
177
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
178
+ - false
179
+ http://localhost/compound/InChI=1S/BrHO3.K/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1:
180
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
181
+ - true
182
+ http://localhost/compound/InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3:
183
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
184
+ - true
185
+ http://localhost/compound/InChI=1S/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13):
186
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
187
+ - false
188
+ http://localhost/compound/InChI=1S/C8H5N3O4S/c12-4-9-8-10-5(3-16-8)6-1-2-7(15-6)11(13)14/h1-4H,(H,9,10,12):
189
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
190
+ - true
191
+ http://localhost/compound/InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2:
192
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
193
+ - false
194
+ http://localhost/compound/InChI=1S/C20H19N3.ClH/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15;/h2-12,21H,22-23H2,1H3;1H:
195
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
196
+ - false
197
+ http://localhost/compound/InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1:
198
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
199
+ - false
200
+ http://localhost/compound/InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1:
201
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
202
+ - false
203
+ http://localhost/compound/InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6):
204
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
205
+ - false
206
+ http://localhost/compound/InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H:
207
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
208
+ - false
209
+ http://localhost/compound/InChI=1S/C2HCl3/c3-1-2(4)5/h1H:
210
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
211
+ - false
212
+ http://localhost/compound/InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3:
213
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
214
+ - true
215
+ http://localhost/compound/InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10):
216
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
217
+ - false
218
+ http://localhost/compound/InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2:
219
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
220
+ - false
221
+ http://localhost/compound/InChI=1S/Cd.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2:
222
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
223
+ - false
224
+ http://localhost/compound/InChI=1S/C5H10N2O3/c1-5(9)4-7(6-10)2-3-8/h8H,2-4H2,1H3:
225
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
226
+ - true
227
+ http://localhost/compound/InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27?/m0/s1:
228
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
229
+ - false
230
+ http://localhost/compound/InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17):
231
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
232
+ - false
233
+ http://localhost/compound/InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11):
234
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
235
+ - true
236
+ http://localhost/compound/InChI=1S/C9H7N3O4S/c1-5(13)10-9-11-6(4-17-9)7-2-3-8(16-7)12(14)15/h2-4H,1H3,(H,10,11,13):
237
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
238
+ - true
239
+ http://localhost/compound/InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3:
240
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
241
+ - true
242
+ http://localhost/compound/InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2:
243
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
244
+ - false
245
+ http://localhost/compound/InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2:
246
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
247
+ - false
248
+ http://localhost/compound/InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11):
249
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
250
+ - false
251
+ http://localhost/compound/InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2:
252
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
253
+ - false
254
+ http://localhost/compound/InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22):
255
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
256
+ - false
257
+ http://localhost/compound/InChI=1S/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3:
258
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
259
+ - true
260
+ http://localhost/compound/InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12):
261
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
262
+ - false
263
+ http://localhost/compound/InChI=1S/C6H14N2O4/c1-5(10)2-8(7-12)3-6(11)4-9/h5-6,9-11H,2-4H2,1H3:
264
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
265
+ - true
266
+ http://localhost/compound/InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2:
267
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
268
+ - false
269
+ http://localhost/compound/InChI=1S/C5H11N3O3/c1-2-8(7-11)5(10)6-3-4-9/h9H,2-4H2,1H3,(H,6,10):
270
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
271
+ - true
272
+ http://localhost/compound/InChI=1S/C14H19N3S.ClH/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;/h3-8,11H,9-10,12H2,1-2H3;1H:
273
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
274
+ - false
275
+ http://localhost/compound/InChI=1S/H4N2/c1-2/h1-2H2:
276
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
277
+ - true
278
+ http://localhost/compound/InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2:
279
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
280
+ - false
281
+ http://localhost/compound/InChI=1S/C17H17ClO3/c1-17(2,16(19)20)21-11-12-3-5-13(6-4-12)14-7-9-15(18)10-8-14/h3-10H,11H2,1-2H3,(H,19,20):
282
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
283
+ - false
284
+ http://localhost/compound/InChI=1S/C2H8N2.2ClH/c1-3-4-2;;/h3-4H,1-2H3;2*1H:
285
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
286
+ - true
287
+ http://localhost/compound/InChI=1S/C6H10ClN3O3/c1-5(11)4-10(9-13)6(12)8-3-2-7/h2-4H2,1H3,(H,8,12):
288
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
289
+ - true
290
+ http://localhost/compound/InChI=1S/C6H11N3O3/c1-3-9(8-12)6(11)7-4-5(2)10/h3-4H2,1-2H3,(H,7,11):
291
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
292
+ - true
293
+ http://localhost/compound/InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14):
294
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
295
+ - true
296
+ http://localhost/compound/InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3:
297
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
298
+ - false
299
+ http://localhost/compound/InChI=1S/C5H13N3O/c1-7(2)4-5-8(3)6-9/h4-5H2,1-3H3:
300
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
301
+ - true
302
+ http://localhost/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17):
303
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
304
+ - true
305
+ http://localhost/compound/InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9):
306
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
307
+ - true
308
+ http://localhost/compound/InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2:
309
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
310
+ - true
311
+ http://localhost/compound/InChI=1S/C6H12N4O2/c1-5-3-9(7-11)4-6(2)10(5)8-12/h5-6H,3-4H2,1-2H3:
312
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
313
+ - true
314
+ http://localhost/compound/InChI=1S/C19H17N3.ClH/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;/h1-12,20H,21-22H2;1H:
315
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
316
+ - false
317
+ http://localhost/compound/InChI=1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1:
318
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
319
+ - false
320
+ http://localhost/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9:
321
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
322
+ - true
323
+ http://localhost/compound/InChI=1S/C2H3Cl/c1-2-3/h2H,1H2:
324
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
325
+ - true
326
+ http://localhost/compound/InChI=1S/C6H10N2O/c1-3-5-8(7-9)6-4-2/h3-4H,1-2,5-6H2:
327
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
328
+ - true
329
+ http://localhost/compound/InChI=1S/C9H11N3O2/c13-10-12-6-2-4-9(12)8-3-1-5-11(14)7-8/h1,3,5,7,9H,2,4,6H2:
330
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
331
+ - false
332
+ http://localhost/compound/InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3:
333
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
334
+ - true
335
+ http://localhost/compound/InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1:
336
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
337
+ - false
338
+ http://localhost/compound/InChI=1S/C4H7N3O3/c1-3(8)2-7(6-10)4(5)9/h2H2,1H3,(H2,5,9):
339
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
340
+ - true
341
+ http://localhost/compound/InChI=1S/C2H4O/c1-2-3/h2H,1H3:
342
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
343
+ - true
344
+ features:
345
+ http://localhost/dataset/1/feature/hamster_carcinogenicity:
346
+ http://www.opentox.org/api/1.1#hasSource: hamster_carcinogenicity.csv
347
+ http://purl.org/dc/elements/1.1/title: hamster_carcinogenicity
348
+ metadata:
349
+ http://www.opentox.org/api/1.1#hasSource: hamster_carcinogenicity.csv
350
+ http://purl.org/dc/elements/1.1/title: hamster_carcinogenicity
351
+ http://www.w3.org/2001/XMLSchema#anyUri: http://localhost/dataset/1
352
+ uri: http://localhost/dataset/1
data/test/data/hamster_carcinogenicity_with_errors.csv ADDED
@@ -0,0 +1,88 @@
1
+ SMILES,Hamster Carcinogenicity
2
+ CC=O,1
3
+ CC=O,1
4
+ C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,1
5
+ O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,1
6
+ C1(N#C#N#N=1)N,0
7
+ Br(=O)(=O)[O-].[K+],1
8
+ [Cl-].[Cd+2].[Cl-],0
9
+ O=S(=O)([O-])[O-].[Cd+2],0
10
+ ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0
11
+ ClCOC,1
12
+ C=C(Cl)C=C,0
13
+ Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,0
14
+ O=C1OC2=C(C=CC=C2)C=C1,0
15
+ ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,1
16
+ ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,0
17
+ C=CCN(CC=C)N=O,1
18
+ Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,
19
+ O=C(N(C)C)Cl,1
20
+ CN(C)N,1
21
+ N(NC)C.[H]Cl.[H]Cl,1
22
+ CCO,0
23
+ O=C(N(CC)N=O)NCCO,1
24
+ O=C(N(CC)N=O)NCC(=O)C,1
25
+ C#O,0
26
+ [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,
27
+ O=CC1=CC=CO1,0
28
+ OCC1CO1,1
29
+ O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,0
30
+ O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,1
31
+ ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,1
32
+ NN,1
33
+ OS(=O)(=O)O.NN,1
34
+ CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,1
35
+ OccNN,0
36
+ O=C(C1=CC=NC=C1)NN,0
37
+ OC(=O)C1=CC=NC=C1,0
38
+ O=C(NC1=CC=CC(=C1)Cl)OC(C)C,0
39
+ O=C(NC1=CC=CC=C1)OC(C)C,0
40
+ [O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],0
41
+ CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,0
42
+ 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,0
43
+ CN(N)C=O,TRUE
44
+ O=C(C(=C)C)OC,0
45
+ CNN,1
46
+ O=C(C1=CC=CN=C1)CCCN(N=O)C,NA
47
+ CC1=CC(=O)NC(=S)N1,1
48
+ CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,0
49
+ O=N[O-].[Na+],0
50
+ [O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,1
51
+ [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,1
52
+ O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],0
53
+ stupid error,1
54
+ N(CC(CO)O)(CC(C)=O)N=O,1
55
+ N(CC(CO)O)(CCO)N=O,0
56
+ O=C(C)CN(N=O)CCO,1
57
+ C1C(N(C(CN1N=O)C)C)C,1
58
+ N(CC(C)=O)(CC=C)N=O,1
59
+ N(CC(CO)O)(C)N=O,1
60
+ O=NN1CCOCC1,1
61
+ N1C=CC=C(C=1)C2N(N=O)CCC2,1
62
+ C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,0
63
+ O=NN1CCCCC1,1
64
+ O=NN1CCCC1,1
65
+ O=C(N(CC(C)=O)N=O)NCCCl,1
66
+ N(C(=O)N)(N=O)CC(C)=O,1
67
+ C1(CCN=C=S)=CC=CC=C1,0
68
+ O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,0
69
+ C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,0
70
+ O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,0
71
+ C1(=CC(=C(O)C=C1)O)C(O)=O,0
72
+ O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O,0
73
+ C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,0
74
+ C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,0
75
+ 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,0
76
+ ClC(=CCl)Cl,0
77
+ NC(=O)OCC,1
78
+ C=CCl,1
79
+ N#[N+]C1=CC=CC=C1.F[B-](F)(F)F,0
80
+ C1(CN(CC(N1N=O)C)N=O)C,1
81
+ N(CCN(C)C)(C)N=O,1
82
+ C1(CN(N=O)CC(O1)C)C,1
83
+ O1C(N(CC1C)N=O)=O,1
84
+ CCOC(=O)N(C)N=O,1
85
+ C1N(COC1)N=O,1
86
+ O=C(N(CCC1=CC=CC=C1)N=O)N,1
87
+ O=NN1CCC1,1
88
+ F[B-](F)(F)F.[Na+],0