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
@@ -0,0 +1,1057 @@
1
+ SMILES, Rodent carcinogenicity
2
+ C12(C(=C(/N=N/C3=C(C4=C(C(=C3)S(=O)(=O)[O-])C=CC=C4)O)C=CC=1S(=O)(=O)[O-])C=CC=C2).[Na+].[Na+], 0
3
+ O=C(C2=CC=CC=C2)S\C(CCOC(C3=CC=CC=C3)=O)=C(C)/N(C=O)CC1=CN=C(C)N=C1N.Cl, 0
4
+ O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2, 0
5
+ OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2, 1
6
+ BrC(CCl)CBr, 1
7
+ NC(=S)NNC(=S)N, 0
8
+ O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC, 0
9
+ [O-][N+](=O)C1=CC=CC(=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)/N=N/C4=CC(=CC=C4OC)[N+]([O-])=O, 0
10
+ O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr, 1
11
+ C12(C(=CC(=C(C=1/N=N/C3=C(C=C(C=C3)C)C)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+], 1
12
+ BrCCBr, 1
13
+ ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl, 1
14
+ ClC(C(C)=C2)=CC(S(=O)([O-])=O)=C2/N=N/C1=C3C(C=CC=C3)=CC=C1O.ClC(C(C)=C5)=CC(S(=O)([O-])=O)=C5/N=N/C4=C6C(C=CC=C6)=CC=C4O.[Ba+2], 1
15
+ O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr, 1
16
+ C(CCCCCCCC)CCCNC(N)=N.CC(=O)O, 0
17
+ CC1=CC=CC=C1, 1
18
+ C1(=CC(=C2C(=C1)N=CC=C2)Br)Br, 0
19
+ C1CCCNCCC1, 0
20
+ O=C(N(CCCC)N=O)NCCCC, 1
21
+ [Na+].C1(=CC=C2C(=C1S([O-])(=O)=O)C=CC=C2)/N=N/C3=C(C=CC4=C3C=CC=C4)O, 0
22
+ CC(=O)O[Sn](OC(=O)C)(CCCC)CCCC, 0
23
+ CC1=CC(C)=C(/N=N/C2=C(C(S([O-])(=O)=O)=CC3=C2C=CC(S([O-])(=O)=O)=C3)O)C=C1C.[Na+].[Na+], 1
24
+ ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1
25
+ NC1=CC=CC(C)=C1.[H]Cl, 1
26
+ C1=C(Cl)C=C3C(=C1)N(CCO)C(=O)C(O)N=C3C2=CC=CC=C2F, 0
27
+ Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl, 1
28
+ S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC, 0
29
+ C1(=CC=C(N)C=C1)C.[H]Cl, 1
30
+ [O-]C1=C(I)C=C(C(C2=C(C([O-])=O)C=CC=C2)=C3C=C(C(C(I)=C3O4)=O)I)C4=C1I.[Na+].[Na+], 0
31
+ C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2, 1
32
+ Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl, 1
33
+ CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C, 1
34
+ Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl, 1
35
+ N12([C@@H]([C@@H](C1=O)NC(COC3=CC=CC=C3)=O)SC([C@@H]2C(=O)[O-])(C)C).[K+], 0
36
+ ClCC/C(C2=CC=CC=C2)=C(C3=CC=CC=C3)/C1=CC=C(C=C1)OCCN(C)C.OC(C(O)=O)(CC(O)=O)CC(O)=O, 0
37
+ [Na+].[O-]S(=O)(=O)c4ccc(c1c3cc(C)c(cc3[o+]c2cc(c(C)cc12)N(CC)CC)N(CC)CC)c(c4)S([O-])(=O)=O, 0
38
+ Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl, 1
39
+ ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl, 1
40
+ C1(=C(C=C(N)C=C1)[N+](=O)[O-])NCCO, 0
41
+ ClC(C(Cl)Cl)(Cl)Cl, 1
42
+ O=CC(\Cl)=C(\Cl)C(O)=O, 0
43
+ O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC, 1
44
+ C1(C(=CC=C(C=1)NC(C(C)=C)=O)Cl)Cl, 0
45
+ C([O-])(=O)CN(CC(=O)O)CCN(CC([O-])=O)CC([O-])=O.[Na+].[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H], 0
46
+ ClC1(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 0
47
+ OC1=CC(=CC=C1)O, 0
48
+ OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1
49
+ O=C1C2=C(C=CC=C2)C(=O)C(=C1Cl)Cl, 0
50
+ ClC(C(Cl)(Cl)Cl)(Cl)Cl, 1
51
+ CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CC(=O)O)C)C)C, 0
52
+ O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-], 0
53
+ NC1=C(C=C(C=C1Cl)N)Cl, 1
54
+ OC(=O)C(Cl)Cl, 1
55
+ OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl, 0
56
+ CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)C)C)C)C, 1
57
+ ClC#CCl, 1
58
+ C12C(C3C(CC1C3)NC(N(C)C)=O)CCC2, 0
59
+ NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N, 1
60
+ CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C)C, 0
61
+ C1N2CN3CN(C2)CN1C3, 0
62
+ BrC(Br)Br, 1
63
+ CCCC/C=N/N(C=O)C, 1
64
+ Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45, 0
65
+ N1=C(N=C(N(CO)CO)N=C1N(CO)CO)N(CO)CO, 1
66
+ O=C(OCC)C4=C(C=CC=C4)C(C(C=C(C)C(NCC)=C3)=C3O1)=C(C=C2C)C1=C/C2=N/CC.Cl, 0
67
+ ClC1=C(C=CC=C1)Cl, 0
68
+ FC(C(F)Cl)(OC(F)F)F, 0
69
+ [O-][N+](=O)C1=C(Cl)C(=C(Cl)C(=C1)[N+]([O-])=O)Cl, 0
70
+ CCCCCNN.[H]Cl, 1
71
+ ClC1=CC=C(C=C1)Cl, 1
72
+ CCCCC/C=N/N(C=O)C, 1
73
+ C(C(F)(Cl)Cl)(F)(F)Cl, 0
74
+ O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC, 1
75
+ ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N, 1
76
+ ClC(C(=O)O)(Cl)Cl, 1
77
+ C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl, 0
78
+ OC(=O)\C=C/C(O)=O.C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3, 0
79
+ FC(F)Cl, 0
80
+ O=S(O)(O)=O.O[C@@H]([C@H](C)NC)[C@@]1=CC=CC=C1.O[C@@H]([C@H](C)NC)[C@@]2=CC=CC=C2, 0
81
+ NC1=C(C=C(C=C1Cl)Cl)Cl, 1
82
+ C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl, 1
83
+ CN1CC[C@H]2OC(=O)C3(C[C@@H](C)[C@@](C)(O)C(=O)OC\C(=C\C1)C2=O)O[C@@H]3C, 1
84
+ ClCC1CO1, 1
85
+ O=C(N(CCCCCC)N=O)N, 1
86
+ O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1, 0
87
+ CC(=O)NC1=CC=C(C=C1)OCC, 1
88
+ C([N+](C)(C)C)CCl.[Cl-], 0
89
+ ClC1=CC2=C(C=C1)OC3=C(C=CC(=C3)Cl)O2, 0
90
+ OC1=C(C=CC(=C1)O)CCCCCC, 0
91
+ OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O.O=S(O)(O)=O, 0
92
+ CN1N(C2=CC=CC=C2)C(=O)C=C1C, 1
93
+ FC(F)(Cl)Cl, 0
94
+ ClC(CCl)Cl, 1
95
+ NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl, 1
96
+ FCCl, 1
97
+ CC(Cl)Cl, 0
98
+ CCC1CO1, 1
99
+ CC(Cl)(Cl)Cl, 0
100
+ O=C(O[C@@H]5CC([C@@](CC5)(C)[C@]([H])3CC4)=CC[C@@]3([H])[C@@]2([H])[C@@]4(C)[C@]([C@H](C)CCCC(C)C)([H])CC2)CC1=CC=C(N(CCCl)CCCl)C=C1, 1
101
+ ClC(Cl)Cl, 1
102
+ ClCCCl, 1
103
+ ClC(=CCl)Cl, 1
104
+ 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
105
+ ClCOC, 1
106
+ ClC1=C(C=CC(=C1)Cl)O, 0
107
+ C12=C(C(=O)NS1(=O)=O)C=CC=C2, 0
108
+ OC1(=C(O)C(=O)O[C@H]1[C@@H](C[O-])O).[Na+], 0
109
+ C1(C=CC=CN=1)CCl.Cl, 0
110
+ FC(Cl)(Cl)Cl, 0
111
+ O=C(O[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)C2=O)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@H](C)[C@H]([C@@](O)(C)C[C@H]2C)O[C@H]1[C@H](O)[C@@H]([N@H+](C)C)C[C@@H](C)O1.[O-]C(CCCCCCCCCCCCCCCCC)=O, 0
112
+ C1(=CC=CN=C1)CCl.[H]Cl, 1
113
+ O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl, 1
114
+ C1(CCNC(NC(N)=N)=N)=CC=CC=C1.[H]Cl, 0
115
+ ClC1=C(OC(C)C(O)=O)C=CC(Cl)=C1, 0
116
+ C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4, 0
117
+ OC1=C(C=C(C=C1Cl)Cl)Cl, 1
118
+ C=CCC1=CC=C2C(=C1)OCO2, 1
119
+ O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC, 1
120
+ ClC1=C(C=C(C=C1)Cl)OC(C(=O)O)C, 0
121
+ ClC1=C(C=C(C(=C1)Cl)Cl)OC(C(=O)O)C, 0
122
+ C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+], 1
123
+ O=S(=O)(C1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl, 0
124
+ ClC1=C(C=CC(=C1)Cl)OCC(=O)O, 0
125
+ ClCCN(CCCl)C1=CC=C(CC(OC3=CC=C(C4=C3)[C@]2([H])[C@](CC4)([H])[C@@](CC[C@@H]5OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)([H])[C@]5(C)CC2)=O)C=C1, 1
126
+ ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O, 0
127
+ C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3, 1
128
+ OC1=CC=CC=C1, 0
129
+ O=C(N(C)C)NC1=CC=C(C=C1)Cl, 1
130
+ ClC1=C(C=CC(=C1)Cl)OCC(=O)OCCCC, 0
131
+ O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O, 1
132
+ ClC4=C(C=CC=C4)C2=NC(C)C1=NN=C(C)N1C3=C2C=C(CCC5=CC=C(CC(C)C)C=C5)S3, 0
133
+ O=C([C@H](CO)[C@]2=CC=CC=C2)O[C@@H]1C[C@H](N4C)[C@@H](O3)[C@@H]3[C@@H]4C1.Br.O.O.O, 0
134
+ N1C2=C(C=CC=C2)SC3=CC=CC=C13, 0
135
+ C(N)(=O)OC(C#C)(C1C=CC=CC=1)C2C=CC(=CC=2)Cl, 1
136
+ ClC1=CC(=CC=C1OCC(=O)OC(C)C)Cl, 0
137
+ ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl, 1
138
+ ClC1=CC(=C(C=C1SC2=CC=C(C=C2)Cl)Cl)Cl, 0
139
+ ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl, 0
140
+ ClCC(Cl)CCl, 1
141
+ ClC([N+](=O)[O-])(Cl)Cl, 0
142
+ ClC1=C(C=CC(=C1)Cl)OS(=O)(=O)C2=CC=CC=C2, 0
143
+ NC(CCSCC)C(=O)O, 1
144
+ S=C=NC1=CC=CC=C1, 0
145
+ C=C(Cl)C=C, 1
146
+ CC(Cl)CCl, 1
147
+ OCCN(CCO)CCO, 1
148
+ O=P(OC=C(Cl)Cl)(OC)OC, 1
149
+ [O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O, 1
150
+ O=C1N(C2=CC=CC=C2)N=C(C1)C, 0
151
+ ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N, 1
152
+ O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-], 1
153
+ S=C(S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C)N(C)C, 0
154
+ C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2, 0
155
+ CC1=CC(NC2=C1C=C(C=C2)OCC)(C)C, 0
156
+ NC1(=CC=C(C=C1)NC2=CC=CC=C2).[H]Cl, 0
157
+ O=NN(C)CCCCCCCCCCCC, 1
158
+ S=C(NC1CCCCC1)NC1CCCCC1, 0
159
+ O=C(OCC)C=C, 1
160
+ O=C(C(C)=C2C)C(C(CCCCCC(O)=O)C1=CC=CC=C1)=C(C)C2=O, 0
161
+ [Se]=S, 1
162
+ OC(=O)CCCC\C=C(\c1cccnc1)c2ccccc2, 0
163
+ O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O, 1
164
+ C13CC(C4C3O4)C2C1C5C(O5)C2, 0
165
+ CCO, 1
166
+ CC1=CC(=C(C=C1C)N)C, 1
167
+ NC(=S)NC1=CC=CC=C1, 0
168
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169
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170
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171
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172
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173
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174
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175
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176
+ [O-]\[N+](CC)=N/C, 1
177
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178
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179
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180
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181
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182
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183
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184
+ NC1=CC=C(C=C1)N, 0
185
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186
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187
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188
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189
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190
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191
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192
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193
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194
+ .[Na+].[Cl-], 0
195
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196
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197
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198
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199
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200
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201
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202
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203
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204
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205
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206
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207
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208
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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
+ OCCBr, 1
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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224
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225
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226
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227
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228
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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
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251
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252
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253
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254
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255
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256
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257
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258
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259
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260
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261
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262
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263
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264
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265
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266
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267
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268
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269
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270
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271
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272
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273
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274
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275
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276
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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
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287
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288
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289
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290
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291
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292
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293
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294
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295
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296
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297
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298
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299
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300
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301
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302
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303
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304
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305
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306
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307
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308
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309
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310
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311
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312
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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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324
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325
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326
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327
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328
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329
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330
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331
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332
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333
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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
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339
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340
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341
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342
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343
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344
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345
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346
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347
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348
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349
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350
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351
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352
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353
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354
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355
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356
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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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362
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363
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364
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365
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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
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371
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372
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373
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374
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375
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376
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377
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379
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380
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381
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382
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383
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384
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385
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386
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387
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388
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389
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390
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391
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392
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393
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394
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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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403
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404
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405
+ O=C([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N)OC, 0
406
+ CC(OC(=O)OC1CCCCC1)OC(=O)c5cccc6nc(OCC)n(Cc2ccc(cc2)c3ccccc3C\4=N\N=N/N/4)c56, 0
407
+ [Ni], 0
408
+ O=C(CCC(=O)O)NN(C)C, 1
409
+ OC(=O)C1=C(C=CC=C1)OC(=O)C, 0
410
+ C([O-])(C)=O.[O-]C(C)=O.[Ni+2], 0
411
+ O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N, 1
412
+ OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)/C=C\[C@]1(C)[C@H]4C(=O)C[C@@]23C, 0
413
+ CN(C1=CC=CC=C1)N=O, 1
414
+ O=C1CCCCCN1, 0
415
+ ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl, 0
416
+ C1=CC=C(C(C(=O)OC)C2N(N=O)CCCC2)C=C1, 0
417
+ S=C(N(CCCC)CCCC)S[Ni]SC(=S)N(CCCC)CCCC, 0
418
+ OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC, 1
419
+ ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl, 1
420
+ CC1=CC=CC=C1OCC(O)CNCCN2/C=C(/C)C(=O)NC2=O.[H]Cl, 0
421
+ CN(CCCCCCCCCCC)N=O, 1
422
+ O=S(=O)([O-])[O-].O.O.O.O.O.O.[Ni+2], 0
423
+ C1=CC=C5C(=C1)N(CC2=CC=C(F)C=C2)C(NC4CCN(CCC3=CC=C(OC)C=C3)CC4)=N5, 0
424
+ C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2, 1
425
+ ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl, 1
426
+ O=NN1CCOCC1, 1
427
+ NC(=O)C1=CC=CN=C1, 0
428
+ CC(C)NCC(O)COC1(=CC=C(C=C1)CC(=O)N).[H]Cl, 0
429
+ O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl, 1
430
+ ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl, 1
431
+ C1=CC=C(C=[N+]1[O-])C2CCCN2N=O, 1
432
+ ClC1=NC(=NC(=N1)NC(C)C)NCC, 1
433
+ C(NN)(N)=O.Cl, 1
434
+ BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br, 1
435
+ O=NN(CCC1)C(C1)C(=O)O, 0
436
+ CN(CCC2)[C@@H]2[C@]1=CN=CC=C1, 0
437
+ O=C(O[C@@H]2C[C@@H](CC3)N(C)[C@H]3C2)C(CO)C1=CC=CC=C1, 0
438
+ NC(=O)NNC1=CC=CC=C1, 1
439
+ O=NN(CCN1)CC1, 1
440
+ CN(CCC2)[C@@H]2[C@]1=CN=CC=C1.Cl, 0
441
+ N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl, 1
442
+ O[As](=O)(C1=CC=C(C=C1)NC(=O)N)O, 0
443
+ CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl, 1
444
+ NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12, 1
445
+ OC(=O)C1=CC=CN=C1, 0
446
+ CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)COC(=O)C)S[Au]=P(CC)(CC)CC)OC(=O)C, 0
447
+ O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3, 1
448
+ CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N, 1
449
+ O=C(C1=CC=CN=C1)NN, 1
450
+ N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O, 1
451
+ C12C3=C(C=CC=C3)NC1=CC=CC=2, 1
452
+ N1(C2C(SC3=C1C=CC=C3)=CC=CC=2)CC(N(C)C)C.[H]Cl, 0
453
+ O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C, 0
454
+ O=NN1CCCCC1, 1
455
+ C1=CC=C2C(=C1)C=C(C=C2)C(CNC(C)C)O, 0
456
+ OC(C(C=CC=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=C(C)S3)=O, 0
457
+ CC(=O)O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3, 1
458
+ O=NN1CCC[C@H]1[C@@](O)=O, 0
459
+ C12=C(C=CC(=C1)C(CNC(C)C)O)C=CC=C2.[H]Cl, 0
460
+ OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O, 1
461
+ [O-][N+](C1=CN=C(NC(NCC)=O)S1)=O, 1
462
+ Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C, 0
463
+ [O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O, 1
464
+ O=NN1CCCC1, 1
465
+ O=S1(=O)CCCO1, 1
466
+ OC(CC(C1)C)C(C1)C(C)C, 0
467
+ O=[N+]([O-])[O-].[Na+], 0
468
+ ClC(Cl)(Cl)Cl, 1
469
+ CC1SC(SC(N1N=O)C)C, 1
470
+ ClC1=NC(=NC(=N1)NC(C)C)NC(C)C, 0
471
+ N(C(=O)N)(N=O)CC(=O)O, 1
472
+ O=NN1CCSCC1, 1
473
+ O=C1CCO1, 1
474
+ [O-][N+](C1=CC=CC(C2C(C(OC3CN(C(C5=CC=CC=C5)C4=CC=CC=C4)C3)=O)=C(NC(C)=C2C(OC(C)C)=O)N)=C1)=O, 0
475
+ BrC(C(=O)NC(=O)N)(CC)CC, 0
476
+ CC1=C(C=CC=C1)N=O, 1
477
+ OC(COC1=CC=CC2=C1C=CC=C2)CNC(C)C.[H]Cl, 0
478
+ SC1=NC2=C(C=CC=C2)S1, 1
479
+ OC(=O)CN(CC(=O)O)CC(=O)O, 1
480
+ [Na+].[N-]=[N+]=[N-], 0
481
+ CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C, 0
482
+ N#[N+][O-], 0
483
+ O=C(N(CCCC)CC)SCCC, 0
484
+ [S-]C1=NC(C=CC=C2)=C2S1.[S-]C3=NC(C=CC=C4)=C4S3.[Zn+2], 0
485
+ O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC, 0
486
+ C1(/N=N/C2=CC=CC=C2)=CC=CC=C1, 1
487
+ N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O, 1
488
+ C[N+](=NC)[O-], 1
489
+ O=C1C[C@H](C\C=C1\C)C(C)=C, 0
490
+ O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1, 0
491
+ O=N[O-].[Na+], 1
492
+ [N+](=N/CCC)(/CCC)[O-], 1
493
+ OC1=C(C=CC=C1)O, 1
494
+ CC(N(C1=CC=CC2=C1CC3=C2C=CC=C3)C(C)=O)=O, 1
495
+ S=C1NC=NC2=C1N=CN2, 0
496
+ O=[N+](C1=CC(=C(C=C1)OC)N)[O-], 1
497
+ C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2, 1
498
+ C1(=C(C=CC(=C1)NC(N(CC)CC)=O)OCC(CNC(C)(C)C)O)C(C)=O, 0
499
+ O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-], 1
500
+ CC(=O)NNC(=O)C, 0
501
+ COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3, 0
502
+ O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O, 1
503
+ [O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O, 1
504
+ O=C(C1=C(C=CC=C1)C(=O)OCC=C)OCC=C, 0
505
+ ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl, 0
506
+ CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2, 0
507
+ N(N)(CC=C)CC=C, 1
508
+ CC(=O)[O-].[O-]C(=O)C.[Ba+2], 0
509
+ N(NCC=C)CC=C.[H]Cl.[H]Cl, 1
510
+ CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2, 0
511
+ O=C(C)NCC1=NC(=NO1)C2=CC=C(O2)[N+]([O-])=O, 1
512
+ [Cl-].[Ba+2].[Cl-].O.O, 0
513
+ ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl, 1
514
+ C=CCN(CC=C)N=O, 1
515
+ C(C\C=C/CCCCCCCC)CCCCCC(=O)[O-].[Na+], 0
516
+ CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl, 1
517
+ NC2=NC(C3=CC=CC=C3)=C(CCOCC)C1=NC=NN12, 1
518
+ CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O, 1
519
+ NC1C=CC2=C(N=1)NC3=CC=CC=C23, 1
520
+ O=C(C1=CC(=CC=C1O)/N=N/C2=CC=C(C=C2)C(=O)O)O, 0
521
+ C1(=C(/C=C/C2=C(S(=O)(=O)[O-])C=C(C=C2)N)C=CC(=C1)N)S(=O)(=O)[O-].[Na+].[Na+], 0
522
+ CC1=C(SSC1=S)C2=CN=CC=N2, 0
523
+ [O-][N+](C2=CC=C(O2)C1=CSC=N1)=O, 1
524
+ CC=O, 1
525
+ O=CC1=CC=CC=C1, 1
526
+ O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl, 0
527
+ NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O, 1
528
+ N/1C(N(\C=C\1)C)=S, 1
529
+ [O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O, 1
530
+ CC=NN(C)C=O, 1
531
+ C1=CC=CC=C1, 1
532
+ ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12, 1
533
+ NC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)N, 0
534
+ NC(C(=O)O)CCSC, 0
535
+ [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O, 1
536
+ ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O, 1
537
+ 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
538
+ CC(=O)N, 1
539
+ NC1=CC=C(C2=CC=C(N)C=C2)C=C1, 1
540
+ O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C, 1
541
+ NC2=CC=C(C(OC)=C2)\N=N/C1=CC=CC=C1, 0
542
+ C1(=CC=C(C=C1)O)NC(C)=O, 1
543
+ C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl, 1
544
+ O[As](=O)(C1=CC(=C(C=C1)O)[N+](=O)[O-])O, 0
545
+ O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2, 0
546
+ C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5, 1
547
+ C12(=C(C=C(C=C1C=CC(=C2/N=N/C3=CC=CC=C3)O)S(=O)(=O)[O-])S(=O)(=O)[O-]).[Na+].[Na+], 0
548
+ NC1=C(C=C2C3=C(C=CC=C3)OC2=C1)OC, 1
549
+ O=[N+](C1=CC(=C(C=C1)N)N)[O-], 0
550
+ O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].Cl[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+], 0
551
+ CC#N, 0
552
+ ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl, 0
553
+ O=[N+](C1=CC(=C(C=C1)C)N)[O-], 1
554
+ C1(=CC=CC=C1)C(=O)[O-].[Na+], 0
555
+ C1=COC2=C1C=CC=C2, 1
556
+ ClCl, 0
557
+ O=C(C(=NOC(=O)NC)SC)N(C)C, 0
558
+ COC1=CC=C(C=C1)O, 1
559
+ NC1=NC(=NC(=N1)N)C2=CC=CC=C2, 0
560
+ ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3, 1
561
+ O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-], 1
562
+ C1=CC=C(C(OC)C(=O)O)C=C1, 0
563
+ NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl, 1
564
+ O=C(C)NC3=CC=C(C2=C3)C1=C(C2=O)C=CC=C1, 1
565
+ O=[N+](C1=CC=C(C=C1)N)[O-], 0
566
+ N(NC(C)=O)C1=CC=C(C=C1)CO, 1
567
+ C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)O, 0
568
+ O=C1OC(O)C(C(Cl)Cl)=C1Cl, 1
569
+ N(NC(C)=O)C(C1=CC=NC=C1)=O, 1
570
+ O=C1C=CC(=O)C=C1, 1
571
+ COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2, 1
572
+ COC1=C(C=CC=C1)[N+](=O)[O-], 1
573
+ O=C1C(C(=O)OC(=C1)C)C(=O)C, 0
574
+ N1=C(SSC2=NC3=C(C=CC=C3)S2)SC4=C1C=CC=C4, 0
575
+ ClC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], 0
576
+ [O-]\[N+](C)=N/CC, 1
577
+ O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-], 0
578
+ C1(NNC(C)=O)=CC=CC=C1, 1
579
+ N1C2=C(C=CC=C2)N=N1, 0
580
+ O=C(N(CC(C)=O)N=O)NCCCl, 1
581
+ N[C@@H](C\C1=C\N=C/N1)C(O)=O.Cl, 0
582
+ CBr, 0
583
+ O=[N+](C1=CC=CC=C1)[O-], 1
584
+ ClC(C1=CC=CC=C1)(Cl)Cl, 1
585
+ N(C(=O)N)(N=O)CC(C)=O, 1
586
+ CC(OC)(C)C, 1
587
+ O=[N+](C1=CC2=C(C=C1)NC=N2)[O-], 1
588
+ O=C(C1=CC=CC=C1)NN, 1
589
+ NN, 1
590
+ NC(=O)OC, 1
591
+ ClC1=C(C=CC=C1)[N+](=O)[O-], 1
592
+ C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O, 1
593
+ OC(CNC(C)C)COC1=CC=CC=C1OCC=C.Cl, 0
594
+ OS(=O)(=O)O.NN, 1
595
+ O=C(NN)OC, 0
596
+ O=[N+](C1=CC=C(C=C1)Cl)[O-], 1
597
+ NC1=CC=C(C=C1)OC2=CC=C(C=C2)N, 1
598
+ C1(N=C(SC=1)NN)C2=CC=C(C=C2)N, 1
599
+ O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC, 1
600
+ Cl.O=P1(OCC(C)(C)CO1)C\4=C(/C)NC(/C)=C(/C(=O)OCCN(Cc2ccccc2)c3ccccc3)C/4c5cccc(c5)[N+]([O-])=O.CCO, 0
601
+ NC1=C(C=CC(=C1)N)Cl, 1
602
+ S=C(N1CCOCC1)SN1CCOCC1, 1
603
+ NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O, 1
604
+ [K+].C1(=CC=C2C(=N1)N(C=C(C2=O)C([O-])=O)C)/C=C/C3=CC=C(O3)[N+]([O-])=O, 1
605
+ O=[N+](CC)[O-], 0
606
+ CC(=O)OCC1=CC=CC=C1, 1
607
+ NC1=C(C=CC(=C1)Cl)N, 1
608
+ N1=C(SC2=C1C=CC=C2)SN3CCOCC3, 0
609
+ NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1, 1
610
+ OCC1=CC=CC=C1, 0
611
+ Nc1cc(Cl)c(N)cc1.OS(O)(=O)=O, 0
612
+ O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.Cl, 0
613
+ O=C(O)Cc1ccc(cc1)NC(C)=O, 0
614
+ ClCC1=CC=CC=C1, 1
615
+ ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-], 1
616
+ ClC1=C(C=CC(=C1)N)C, 0
617
+ O=C(OC)C1=C(C)NC(C)=C(C(OCC(C)(C)CN(CC3=CC=CC=C3)C)=O)C1C2=CC([N+]([O-])=O)=CC=C2F.Cl, 0
618
+ [O-][N+](=O)c1ccc2c3ccccc3Cc2c1, 1
619
+ OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-], 1
620
+ NC1=CC(=CC=C1C)Cl, 1
621
+ CN(N)C=O, 1
622
+ O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-], 1
623
+ C1(=CC=C(NN)C=C1)C(O)=O.[H]Cl, 1
624
+ C=CC=O, 0
625
+ C1(=C(C=CC(=C1)Cl)N)C.[H]Cl, 1
626
+ O=C(C3)C(C(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)=C2)=C2O[C@@H]3[C@@]1=CC(OC)=C(OC)C=C1, 0
627
+ [O-][N+](=O)C1=CC=C(O1)C=NN2CCNC2=O, 1
628
+ C=CC(OCC)OCC, 0
629
+ C(CCl)(F)(F)F, 1
630
+ N(C1=CC=CC=C1)NC2=CC=CC=C2, 1
631
+ C=C/C=N/O, 0
632
+ CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O, 1
633
+ NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1, 1
634
+ ClC(Cl)C(F)(F)F, 1
635
+ O=C(C(=C)C)OC, 0
636
+ NC(=O)C=C, 1
637
+ [Be+2].O=S(=O)([O-])[O-], 0
638
+ O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1, 0
639
+ CS(=O)(=O)OC, 1
640
+ [O-][N+](C)=O, 1
641
+ ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C, 1
642
+ OC(=O)C=C, 0
643
+ OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4[C@@H](O)C[C@]23C, 0
644
+ N=C(N(N=O)C)N[N+](=O)[O-], 1
645
+ O=[N+](C1=C2C(=CC=C1)C=CC=C2)[O-], 0
646
+ ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1, 1
647
+ C=CC#N, 1
648
+ O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-], 1
649
+ O=C(OCC2=CC=CC(C3=CC=CC=C3)=C2C)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F, 0
650
+ OC1=CC=C(C=C1)O, 1
651
+ C1=C(C=CC=C1)C2=CC=CC=C2, 0
652
+ O=C(C1=CC=CC=C1)CCl, 0
653
+ OC1=CC=C(C=C1)OCC2=CC=CC=C2, 0
654
+ OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(O)=O)c(c1)c2ccccc2, 1
655
+ ClCC(=O)C1=CC=C(NC(=O)C)C=C1, 0
656
+ O=[N+](CCC)[O-], 0
657
+ 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, 1
658
+ NC1=CC=C(C=C1)Cl, 0
659
+ CC([N+](=O)[O-])C, 0
660
+ NC(=O)CCCCC(=O)N, 0
661
+ OCC(CO)(CBr)CBr, 1
662
+ C1(=CC=C(Cl)C=C1)N.[H]Cl, 1
663
+ C(C1C=CC=CC=1)(=O)N(N=O)C, 1
664
+ OC(=O)CC[N+](=O)[O-], 0
665
+ CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2, 1
666
+ O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1, 1
667
+ C1C(CC(CC1(OOC(C)(C)C)OOC(C)(C)C)(C)C)C, 0
668
+ ClC1=CC=CC=C1C=C(C#N)C#N, 0
669
+ C1(=CC(=CC(=C1N)C)C)C.[H]Cl, 1
670
+ CN(N=O)C(=O)NCCC[C@H](N)C(O)=O, 1
671
+ O=[N+](C1=CC=C2C3=C4C(=CC=C13)C=CC=C4C=C2)[O-], 1
672
+ CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC, 0
673
+ O=[N+](C1=CC2=CC=CN=C2C=C1)[O-], 0
674
+ C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC, 1
675
+ CC(CCl)OC(C)CCl, 1
676
+ OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC, 1
677
+ O=[N+](C1=CC=CC2=CC=CN=C12)[O-], 1
678
+ O=C1C2=C(C=CC=C2C(=O)C3=C1C=CC=C3)O, 1
679
+ S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC, 0
680
+ N(CCCC(F)(F)F)(CCCC(F)(F)F)N=O, 1
681
+ C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl, 0
682
+ CC(C1=C(C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])(C)C, 1
683
+ O=C1N(CCC1)C, 1
684
+ N1C(N(CC(C1=O)C)N=O)=O, 0
685
+ CC(C=NOC(=O)NC)(SC)C, 0
686
+ [O-][N+](C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1)=O, 0
687
+ CNC1=NC=NC2=C1N=CN2, 0
688
+ O=NN1CCC(=O)NC1=O, 1
689
+ O=C(N(CCO)N=O)NCC, 1
690
+ O=[N+](OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[O-], 1
691
+ O[C@H]([C@@H]2O)[C@@H](O[C@@H]2CO)N1C(N=CN=C3NC)=C3N=C1, 0
692
+ O=C(N(CCO)N=O)N, 1
693
+ CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3, 0
694
+ O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3, 0
695
+ ClCOCCl, 1
696
+ N(CC(CO)O)(CC(O)C)N=O, 1
697
+ O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.[Mg+2], 1
698
+ N(CC(CO)O)(CC(C)=O)N=O, 1
699
+ O=C1C(NC(=O)N1)NC(=O)N, 0
700
+ CC(C/C=N/N(C=O)C)C, 1
701
+ O=C(N(CCCO)N=O)N, 1
702
+ CC3=CC=C(C=C3)\C(C2=CC=CC=N2)=C/CN1CCCC1.O.Cl, 0
703
+ C=CCO, 0
704
+ C1=CC=C2C(=C1)N=C(N=C2N(CCO)CCO)C3=CC=C(S3)[N+]([O-])=O, 1
705
+ OC1=C(C=CC(=C1)C)O, 1
706
+ O=P(OCCCl)(OCCCl)OCCCl, 1
707
+ C=CCCl, 0
708
+ OC1=CC=CC2=CC=CN=C12, 0
709
+ O=C(N(CCO)N=O)NCCCl, 1
710
+ OC(C=C)C1=CC=C2OCOC2=C1, 1
711
+ Oc1ccc(C[C@](C)(N)C(O)=O)cc1O.OC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1.O.O.O, 0
712
+ O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br, 1
713
+ C1CO1, 1
714
+ C1(=C(C=CC(=C1)CCNC)OC(C(C)C)=O)OC(C(C)C)=O.[H]Cl, 0
715
+ O=C(N(CC(C)O)N=O)NCCCl, 1
716
+ O=C(CC(C)C)OCC=C, 1
717
+ S=C1NCCN1, 1
718
+ C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1, 1
719
+ ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N, 1
720
+ N(CC(C)O)(CCO)N=O, 1
721
+ NC(=O)N(CC=C)N=O, 1
722
+ O=C1NCCN1, 0
723
+ FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1, 1
724
+ N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O, 1
725
+ [Na+].[Na+].S=C(NCCNC(=S)[S-])[S-], 0
726
+ CS(=O)(=O)OCCCNCCCOS(C)(=O)=O.[H]Cl, 0
727
+ CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N, 1
728
+ S=C(N(C)C)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C, 0
729
+ N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O, 1
730
+ N(CC(=O)[O-])CC(=O)O.[Na+], 0
731
+ ClCCl, 1
732
+ CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1, 1
733
+ C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C, 0
734
+ O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2, 0
735
+ CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC, 1
736
+ OC(=O)CC1=CNC2=C1C=CC=C2, 0
737
+ O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+], 0
738
+ C12C(=C(C=CC=1NC(C)=O)S(=O)(=O)[O-])C=C(C(=C2O)/N=N/C3=C4C(=C(C=C3)/N=N\C5=CC=C(C=C5)S(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], 0
739
+ O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC, 1
740
+ O=C(NC2=C1C=C(C3=NNC(CC3)=O)C=C2)C1(C)C, 1
741
+ O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N, 1
742
+ NC1=C5C(C=C(S(=O)([O-])=O)C(/N=N/C6=CC=CC=C6)=C5O)=CC(S(=O)([O-])=O)=C1/N=N/C2=CC=C(C3=CC=C(/N=N/C4=C(N)C=C(N)C=C4)C=C3)C=C2.[Na+].[Na+], 1
743
+ OC1=C(C=C(C=C1C(C)(C)C)C)CC2=CC(=CC(=C2O)C(C)(C)C)C, 0
744
+ O=S(C1=C(/N=N/C2=CC=C(C3=CC=C(\N=N/C4=C(S(=O)([O-])=O)C=C5C(C(N)=CC(S(=O)([O-])=O)=C5)=C4O)C=C3)C=C2)C(O)=C(C(N)=CC(S(=O)([O-])=O)=C6)C6=C1)([O-])=O.[Na+].[Na+].[Na+].[Na+], 1
745
+ O=[W](=O)([O-])[O-].[Na+].[Na+], 0
746
+ C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl, 1
747
+ CCNN.[H]Cl, 1
748
+ CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl, 1
749
+ C12C(=CC(=C(C=1O)/N=N/C3=C(C=C(C=C3)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S(=O)(=O)[O-])N)S(=O)(=O)[O-])OC)OC)S(=O)(=O)[O-])C=C(C=C2N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], 1
750
+ O=C(N(CC)N=O)NCCO, 1
751
+ NC1=CC(S(=O)([O-])=O)=CC2=C1C(O[Cu]OC4=C(C=CC(C5=CC(O[Cu]OC7=C(C(S(=O)([O-])=O)=CC8=C7C(N)=CC(S(=O)([O-])=O)=C8)\N=N6)=C/6C=C5)=C4)\N=N3)=C/3C(S(=O)([O-])=O)=C2.[Na+].[Na+].[Na+].[Na+], 1
752
+ N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1, 1
753
+ O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N, 1
754
+ O=C(O[C@H](CC)C(/C=C(C)/C=C/C4=O)CO[C@H](O[C@H](C)[C@H]2O)[C@H](OC)[C@@H]2OC)C[C@@H](O)[C@H](C)[C@H]([C@@H](CC=O)C[C@H]4C)O[C@H]1[C@H](O)[C@@H](N(C)C)[C@H](O[C@H](O[C@@H](C)[C@@H]3O)C[C@@]3(C)O)[C@@H](C)O1.OC(C)C(O)=O, 0
755
+ O=C(N(CC)N=O)NCC(=O)C, 1
756
+ CNN, 1
757
+ O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N, 1
758
+ O=S(=O)(C1=C(C=CC=C1)/C(=C2\C=C/C(=[N+](/CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)C=C2)C4=CC=C(C=C4)N(CC5=CC(=CC=C5)S(=O)(=O)[O-])CC)[O-].[Na+].[Na+], 0
759
+ O=C1NC(=O)NC=C1, 1
760
+ N#CN(CC)N=O, 1
761
+ IC(I)I, 0
762
+ N(C)[N+].S(=O)(=O)([O-])O, 1
763
+ O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N, 1
764
+ COc3ccccc3N2CCN(CCCN\C1=C\C(=O)N(C)C(=O)N1C)CC2, 0
765
+ O=C(NCCCN(CC)CC)CN1N=CC(C3=CC=CC=C3)=C1C2=CC=CC=C2.O=C(O)/C([H])=C([H])/C(O)=O, 0
766
+ NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1, 1
767
+ C(N)(N)=O, 0
768
+ NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C, 1
769
+ CC1=C2C(=CC=C1)C=CC=C2, 0
770
+ C1(=C2/C(C3=CC(S(=O)(=O)[O-])=CC=C3N2)=O)/C(C4=CC(S(=O)(=O)[O-])=CC=C4N1)=O.[Na+].[Na+], 0
771
+ NC(=O)OCC, 1
772
+ CC(=O)O[C@H]\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@](CC[C@@H]23)(C#C)OC(C)=O, 0
773
+ NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C.[H]Cl, 1
774
+ CC2=CC1=CC=CC=C1C=C2, 0
775
+ C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O, 1
776
+ O=S(=O)([O-])[O-].[V+2]=O, 0
777
+ CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)O, 0
778
+ O=C(O[C@@H]1CC[N+]2([O-])[C@@]([H])1C3=CC2)\C(C[C@@H](C)[C@](O)(CO)C(OC3)=O)=C([H])/C, 1
779
+ CN[N+](=O)[O-], 1
780
+ NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1, 1
781
+ NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1, 1
782
+ C1(=C(C=CC(=C1)N(CCO)CCO)NCCO)[N+]([O-])=O, 0
783
+ OC1=C(C=C(C=C1)CC=C)OC, 0
784
+ C1(C(OCC(C)C)=O)=CC=C(O)C=C1, 0
785
+ OB(O)O, 0
786
+ Cl.N#Cc1ccc(cc1)C3CCCc2cncn23, 0
787
+ Br(=O)(=O)[O-].[K+], 1
788
+ C(CCCN(N=O)C)(O)C1C=NC=CC=1, 1
789
+ O=CCBr, 0
790
+ O=C(C1=CC=CN=C1)CCCN(N=O)C, 1
791
+ CC(=O)OC=C, 1
792
+ [Na+].CN(C)c1ccc(/N=N/S([O-])(=O)=O)cc1, 0
793
+ CC(CON=O)C, 1
794
+ C=CBr, 1
795
+ O.O.O.O.NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C(=O)N1)C\C2=C\N=C/N2, 0
796
+ O=[N+](C1=CN=C(S1)N)[O-], 1
797
+ ClC(Cl)Br, 1
798
+ O=NN(C)C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O, 1
799
+ NC(=O)OC=C, 1
800
+ CC/C(C2=CC=CC=C2)=C(C1=CC=CC=C1)/C(C=C3)=CC=C3OCCN(C)C.OC(C(CC(O)=O)(O)CC(O)=O)=O, 1
801
+ CCBr, 1
802
+ S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC, 0
803
+ FC(C(OC(F)F)Cl)(F)F, 0
804
+ C=CCl, 1
805
+ O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N, 1
806
+ O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N, 0
807
+ O=C(NCO)C=C, 1
808
+ C=CF, 1
809
+ CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C, 1
810
+ .[Cl-].[Fe+3].[Cl-].[Cl-], 0
811
+ COC1C=C(C=CC=1C2NC3=CN=CC=C3N=2)S(C)=O, 1
812
+ C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl, 1
813
+ NCCS(O)(=O)=O, 0
814
+ [Fe+3].O=C([O-])CC(O)(CC(=O)[O-])C([O-])=O.O.O.O.O, 0
815
+ O=C(C1=CC=NC=C1)NN, 1
816
+ CC1=CC2=CC=CN=C2C=C1, 0
817
+ O=C(N1)N(C2OCCC2)C=C(F)C1=O, 0
818
+ N(C)(C)C([S-])=S.[Fe+3].[S-]C(=S)N(C)C.[S-]C(=S)N(C)C, 0
819
+ NC(=O)C1=CC=NC=C1, 0
820
+ CC1=CC=CC2=CC=CN=C12, 0
821
+ C=C(Cl)Cl, 1
822
+ Cl/C2=C(\Cl)C3(Cl)C1C(Cl)OC(Cl)C1C2(Cl)C3(Cl)Cl, 0
823
+ OC(=O)C1=CC=NC=C1, 0
824
+ C=CC1=CC=C(C=C1)C, 0
825
+ C=C(F)F, 0
826
+ C1(C(NCC2CCCCN2)=O)=C(C=CC(=C1)OCC(F)(F)F)OCC(F)(F)F.CC(=O)O, 0
827
+ COC1=C(O)C=CC(=C1)C=NNC(=O)C2=CC=NC=C2, 1
828
+ NC1=CC=C(C=C1)C2=CC=CC=C2, 1
829
+ CC1(CC(=CC(=O)C1)C)C, 1
830
+ CN1C2=CC=C(C=C2C(=NC(C1=O)O)C3=CC=CC=C3)Cl, 0
831
+ O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C, 0
832
+ NC3=CC1=C(C=C3)OC2=C1C=CC=C2, 1
833
+ O=C1N(C=C)CCC1, 1
834
+ CN1CCN(CC1)/C2=N/C3=CC=CC=C3SC4C=CC(C)=CC2=4, 0
835
+ O=C(C(F)(F)F)NC1=CC3=C(C2=CC=CC=C2C3)C=C1, 1
836
+ C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](/CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=C(C=C5)N(C)C.[Na+], 1
837
+ ClCCN[P]1(=O)OCCCN1CCCl, 1
838
+ N1(C(=CN=C1C)[N+](=O)[O-])CCO, 1
839
+ OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1, 0
840
+ O[C@H]1[C@@H](NC(CO)CO)C[C@](O)(CO)[C@@H](O)[C@@H]1O, 0
841
+ CC(=C)C=C, 1
842
+ CC1=C(C(=CC(=C1)OC(=O)NC)C)N(C)C, 0
843
+ C1(N=CNN=1)N, 1
844
+ O=C(OC)C1=C(C)NC(C)=C(C(OCCC3=CC=C(N4CCN(C(C6=CC=CC=C6)C5=CC=CC=C5)CC4)C=C3)=O)C1C2=CC([N+]([O-])=O)=CC=C2.Cl.Cl, 0
845
+ [Na+].[F-], 0
846
+ OC(C)C, 0
847
+ O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C, 1
848
+ OC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C, 0
849
+ OC(=O)CCCCCCCCCCN, 1
850
+ NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl, 1
851
+ NC1=CC=C(C=C1)C2=CC=C(C=C2)F, 1
852
+ CC(OC1=CC=C(C=C1)NC2=CC=CC=C2)C, 0
853
+ ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl, 1
854
+ Cl.CC(C)(C)NCC(O)COc1cccc(C)c1C, 0
855
+ Clc1c([N+]([O-])=O)c(Cl)c(Cl)c(OC)c1Cl, 0
856
+ Cl.CC(=O)O[C@@H](CC)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2, 1
857
+ O=C(NC1=CC=CC(=C1)Cl)OC(C)C, 0
858
+ CC(C)C=O, 0
859
+ ClC1=CC(=C(C=C1C2=C(C=C(C(=C2)Cl)N)Cl)Cl)N, 0
860
+ O=C(C(C1=CC=CC=C1)(C2=CC=CC=C2)CC(N(C)C)C)CC.[H]Cl, 0
861
+ N(=C(C=1)C)N(C(C)C)C=1OC(=O)N(C)C, 0
862
+ C1(C[C@H]([C@@H]([C@H]1CCCCCCC(=O)OC)/C=C/CC(O)(CCCC)C)O)=O, 0
863
+ ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2, 1
864
+ CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2, 1
865
+ O=C1C(=CNC(=O)N1)F, 1
866
+ O=C(NC1=CC=CC=C1)OC(C)C, 0
867
+ O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H], 1
868
+ CC(=O)O[C@@H]3CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]1C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O1)[C@H](N(C)C)[C@H]2O)C3OC, 0
869
+ O=S(=O)(C1=CC(=C(C=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl, 0
870
+ C1=C(C(=C(C=C1O)C)N(C)C)C, 0
871
+ C(NC)CC(OC1=CC=C(C=C1)C(F)(F)F)C2=CC=CC=C2.[H]Cl, 0
872
+ C/C=C/C1=CC2=C(C=C1)OCO2, 0
873
+ O=[Mo](=O)=O, 1
874
+ [N+].[O-], 0
875
+ C1(C(=CC=C(C=1)C)C)N.[H]Cl, 1
876
+ ClC(CCl)(Cl)Cl, 1
877
+ O=C1N(C2=CC=CC=C2)N(C(=C1N(C)C)C)C, 0
878
+ O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O, 0
879
+ O=C1C(O)=COC(CO)=C1, 1
880
+ ClC(C(Cl)Cl)Cl, 1
881
+ C=O, 1
882
+ O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C, 0
883
+ CC(=C)C#N, 0
884
+ ClC(=C(Cl)Cl)Cl, 1
885
+ O=NN(CCN(C)C)C(=O)[NH2+]CC.[O-]N=O, 1
886
+ [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, 0
887
+ O=C(O)COC1=C(C)C=C(Cl)C=C1, 0
888
+ OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C, 1
889
+ O=C(N(CCCCC)N=O)N, 1
890
+ CCC(C)=NO, 1
891
+ C1=CC=C(NC(=O)C(/N=N/C2=C(Cl)C=C(C3=CC(Cl)=C(/N=N/C(C(=O)NC4=CC=CC=C4)C(=O)C)C=C3)C=C2)C(=O)C)C=C1, 0
892
+ ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl, 1
893
+ O(C)c1cc(CC=C)ccc1OC, 1
894
+ ClC1=CC(Cl)=C(/N=N/C(C(=O)NC2=C(C=C(C3=CC(C)=C(NC(=O)C(/N=N/C4=C(Cl)C=C(Cl)C=C4)C(=O)C)C=C3)C=C2)C)C(=O)C)C=C1, 0
895
+ CC1=NC=CN1, 1
896
+ C1(C2=CC=C(C(=C2)Cl)N=NC(C(C)=O)C(=O)NC3=C(C=C(C(=C3)OC)Cl)OC)=CC(=C(C=C1)N=NC(C(C)=O)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl, 0
897
+ Cl.CN(C)[C@@H]2C(\O)=C(\C(N)=O)C(=O)[C@@]3(O)C(/O)=C4/C(=O)c1c(cccc1O)[C@@](C)(O)[C@H]4C[C@@H]23, 0
898
+ C/C=C/C1=CC=C(C=C1)OC, 0
899
+ [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O, 1
900
+ [H][C@]12N(CC=C2COC([C@@](O)(C(O)(C)C)[C@H](C)OC)=O)CC[C@@H]1OC(\C(C)=C/C)=O, 1
901
+ S=C(N(CC)CC)SSC(=S)N(CC)CC, 0
902
+ S=C([S-])NCCNC([S-])=S.[Zn+2], 0
903
+ O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2, 0
904
+ O=C([O-])C(NN1C2=CC=C(S(=O)([O-])=O)C=C2)=C(/N=N/C3=CC=C(S(=O)([O-])=O)C=C3)C1=O.[Na+].[Na+].[Na+], 0
905
+ ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl, 0
906
+ O=CNN, 1
907
+ [O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2], 1
908
+ O=S(C1=CC=C2C(C=CC(O)=C2\N=N/C3=CC=C(S(=O)([O-])=O)C=C3)=C1)([O-])=O.[Na+].[Na+], 0
909
+ C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl, 1
910
+ S=C(S[Pb]SC(N(C)C)=S)N(C)C, 0
911
+ F/C(F)=C(\F)F, 1
912
+ [N+](=O)([O-])c1ccccc1C, 1
913
+ O=C(N(C)C)Cl, 1
914
+ O=C(C[C@@H]([C@@](O)=O)CC(O)=O)O[C@H]([C@@H](C)CCCC)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@@H](N)C)OC(C[C@@H]([C@@](O)=O)CC(O)=O)=O, 1
915
+ OCCNC1=C(OCCO)C=C([N+]([O-])=O)C=C1, 0
916
+ C(S)(=S)N(C)C.N(C)C, 0
917
+ O=C2C1=C(CCC2)C(OC[C@@H](O)CNC(C)(C)C)=CC=C1.Cl, 0
918
+ O=C(O)\C=C/C(O)=O.O=C(NC3CC(N4C)CCC4C3)C1=C2C(CC(C)(C)O2)=CC(Cl)=C1, 0
919
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920
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921
+ C[N+](CCCCCCCCCCCC)(C)[O-], 0
922
+ C1=COC=C1, 1
923
+ C1CCCO1, 1
924
+ C1(=C(C=CC=C1)N)OC.[H]Cl, 1
925
+ O=S(\N=C(NCCSCC2=CC=C(CNC)O2)/NCC(C1=CC=C(O)C=C1)O)(C)=O, 1
926
+ CN(C=O)C, 0
927
+ O=CC1=CC=CO1, 1
928
+ O=C(O)CC[C@@H](C)[C@]3([H])[C@](CC2)(C)[C@](CC3)([H])[C@@](CC4)([H])[C@@]2([H])[C@]1(C)[C@@]4([H])C[C@H](O)CC1, 0
929
+ C1(=CC=C(N)C=C1)OC.[H]Cl, 0
930
+ O=C3C[C@@H]4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](C)(O)CC[C@@H]12)[C@@]4(C)C\C3=C\O, 1
931
+ CN(C)N, 1
932
+ OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O, 1
933
+ C1=CC=CC=C1C(COC(N)=O)COC(N)=O, 1
934
+ NC1=C(C=CC=C1)C(=O)O, 0
935
+ N(NC)C.[H]Cl.[H]Cl, 1
936
+ O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3, 0
937
+ [O-][N+](C2=CC=C(O2)C1=CSC(NN(C)C)=N1)=O, 1
938
+ S=C([S-])N(CCCC)CCCC.[S-]C(N(CCCC)CCCC)=S.[Zn+2], 0
939
+ [Cl-].OC[P+](CO)(CO)CO, 0
940
+ C1(=N\CCN/1)C(C)OC2C(=CC=CC=2Cl)Cl.[H]Cl, 0
941
+ [O-][N+](=O)N(C)C, 1
942
+ S=C([S-])N(CC)CC.[S-]C(N(CC)CC)=S.[Zn+2], 0
943
+ OC[P+](CO)(CO)CO.[O-]S([O-])(=O)=O.OC[P+](CO)(CO)CO, 0
944
+ CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl, 1
945
+ OC(=O)C1=NN(C2=C1C=CC=C2)CC3=CC=C(C=C3Cl)Cl, 0
946
+ S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2], 1
947
+ S=C(N(C)C)SSC(=S)N(C)C, 0
948
+ NN(C=O)CCC, 1
949
+ O=C(OC)C1=CCCN(C)C1.[H]Cl, 1
950
+ CC(C)(CO)CCCCCCC(C)(C)CO, 0
951
+ OC(C(SC(Cl)=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=CC=C3)=O, 0
952
+ S=C(N(C)C)SC(=S)N(C)C, 0
953
+ O=C(C1=CC(=C(C(=C1)O)O)O)OCCC, 0
954
+ [K+].[I-], 1
955
+ C\C(C)=C/Cl, 1
956
+ C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23, 1
957
+ O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-], 1
958
+ CCCOC(=O)[CH]1[CH](C)CC2=C(C=C3OCOC3=C2)[CH]1C(=O)OCCC, 0
959
+ C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2, 1
960
+ C(=O)(/C=C/C)OC1=C(C(CCCCCC)C)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O, 0
961
+ [Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C, 1
962
+ Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2, 1
963
+ N#[N+]C1=CC=CC=C1.F[B-](F)(F)F, 0
964
+ S1C=CC(=C1)CN(C2=NC=CC=C2)CCN(C)C, 0
965
+ OC(COC(C)(C)C)C, 1
966
+ CS(=O)(=O)OC1=C(C=C(C=C1C(C)(C)C)[N+]([O-])=O)[N+](=O)[O-], 0
967
+ Cl.Cl.Cl.Cc1ccc(cn1)C\C2=C\N/C(=N\C2=O)NCCSCc3ccc(CN(C)C)o3, 1
968
+ O=C2C=1/N=C\NC=1N(C)C(=O)N2C, 0
969
+ N1=CC=CC=C1, 1
970
+ O=NN(C(=O)N)CCC, 1
971
+ O=C1C23C4C5C6(C(=O)C7=C(O)C(C)=CC(=C7C(C6=C(C2C5O)O)=O)O)C(C4O)C(=C3C(=O)C8=C1C(O)=C(C)C=C8O)O, 1
972
+ N(CCN(C)C)(C)N=O, 1
973
+ N1C(=NC2=C1C=CC=C2)C3=CSC=N3, 0
974
+ [H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O, 1
975
+ CC=C, 0
976
+ OC(=O)[C@@H]3[C@]51C[C@@](O)(CC[C@H]1[C@@]24\C=C/[C@H](O)[C@@](C)(C(=O)O2)[C@@H]34)C(=C)C5, 0
977
+ OC[C@@H](NC(C(Cl)Cl)=O)[C@H](O)C1=CC=C(S(=O)(C)=O)C=C1, 0
978
+ CC(CO)O, 0
979
+ O=NN(CCN1N=O)CCC1, 1
980
+ N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N, 1
981
+ Cl[Mg]Cl.O.O.O.O.O.O, 0
982
+ S=P(N1CC1)(N1CC1)N1CC1, 1
983
+ ClC1=C(Cl)C=CC([C@H]2C3=C(C=CC=C3)[C@@H](NC)CC2)=C1.Cl, 0
984
+ CC1CO1, 1
985
+ N12C3=C(C=CC(=N3)N)N=C1C=CC=C2, 1
986
+ C1(CN(N=O)CC(O1)C)C, 1
987
+ [O-]P(=O)=O.[Na+], 0
988
+ NNCCC.[H]Cl, 1
989
+ O=NN1CCN(N=O)CC1, 1
990
+ O=C1C=C(NC(=S)N1)CCC, 1
991
+ O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC, 0
992
+ CCOC(=O)N(C)N=O, 1
993
+ CC(=S)N, 1
994
+ O[C@@H]1[C@@](O[C@@H](O[C@H](CO)[C@@H]2Cl)[C@H](O)[C@H]2O)(CCl)O[C@H](CCl)[C@H]1O, 0
995
+ O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC, 0
996
+ C1N(COC1)N=O, 1
997
+ CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C, 0
998
+ O=C1C=CC(=O)NN1, 0
999
+ O=C(N(CCC1=CC=CC=C1)N=O)N, 1
1000
+ OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl, 0
1001
+ O=C(O[C@@H]1[C@@](O[C@@H](O[C@H](COC(C)=O)[C@H]2OC(C(C)C)=O)[C@H](OC(C(C)C)=O)[C@H]2OC(C(C)C)=O)(COC(C)=O)O[C@H](COC(C(C)C)=O)[C@H]1OC(C(C)C)=O)C(C)C, 0
1002
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1003
+ C1=CC(=CC=C1NNC(CC[C@@H](C(O)=O)N)=O)CO, 0
1004
+ C(=C/C=O)\[O-].[Na+], 1
1005
+ C([S-])#N.[Na+], 0
1006
+ CCCCOP(=O)(OCCCC)OCCCC, 1
1007
+ C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N, 1
1008
+ CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], 0
1009
+ O=S(=O)([O-])[O-].O.[Mn+2], 0
1010
+ N1C=CC=C(C=1)C2N(N=O)CCC2, 1
1011
+ F[B-](F)(F)F.[Na+], 0
1012
+ O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl, 1
1013
+ OC(CO)CCl, 0
1014
+ Cl.Cl.[O-][N+](=O)c1cccc(c1)C/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)OCCN3CCN(CC3)C(c4ccccc4)c5ccccc5, 0
1015
+ O=C(C1=CC=C(C=C1)N)NC2=CC=C(C=C2)N, 0
1016
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1017
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1018
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1019
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1020
+ O=C1NC(=S)NC=C1, 1
1021
+ NC(=O)C1=NC=CN=C1, 0
1022
+ S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC, 0
1023
+ OCC1CO1, 1
1024
+ NC1=C(C=CC(=C1)N)C, 1
1025
+ COC2=CC=C(C=C2)CN(CCN(C)C)C1=NC=CC=C1.OC(\C=C/C(O)=O)=O, 1
1026
+ [NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C, 1
1027
+ NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl, 1
1028
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1029
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1030
+ NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl, 0
1031
+ C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl, 0
1032
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1033
+ OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4, 0
1034
+ O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O, 1
1035
+ NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O, 0
1036
+ C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl, 0
1037
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1038
+ CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3, 0
1039
+ N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3, 0
1040
+ Cl.CC(C)(C)NCC(O)CO/C1=C/N(C)C(=O)c2ccccc12, 0
1041
+ S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC, 0
1042
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1043
+ [Sn+2].[Cl-].[Cl-], 0
1044
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1045
+ O=[Ti]=O, 0
1046
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1047
+ C(C(=O)[O-])(O[Ti](OC(C(=O)[O-])=O)=O)=O.[K+].[K+], 0
1048
+ Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O, 0
1049
+ O=C(OC1=CC=CC=C1)OC2=CC=CC=C2, 0
1050
+ [Ti+2](C1=CC=CC1)C2(=CC=CC2).[Cl-].[Cl-], 0
1051
+ C(/C1=C(C=C(C=C1)O)S(=O)(=O)[O-])(C2=CC=C(C=C2)N(CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)=C4/C=C/C(C=C4)=[N+](\CC5=CC(=CC=C5)S(=O)(=O)[O-])CC.[Na+].[Na+], 0
1052
+ Cl.O=C(c2cn(C)c1ccccc12)[C@H]3CC=4N\C=N/C=4CC3, 0
1053
+ O1C2=C(C=CC=C2)OC3=CC=CC=C13, 0
1054
+ O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O, 1
1055
+ C1(=C(C)C2OC(CCC=2C(=C1OC(=O)C)C)(CCCC(CCCC(CCCC(C)C)C)C)C)C, 0
1056
+ CC1=CC(C4=CC(C)=C(/N=N/C5=CC=C(OS(=O)(C6=CC=C(C)C=C6)=O)C=C5)C=C4)=CC=C1/N=N/C2=C(O)C=CC3=CC(S(=O)([O-])=O)=CC(S(=O)([O-])=O)=C23.[Na+].[Na+], 1
1057
+ N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+], 1