lazar 0.0.1

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Files changed (98) hide show
  1. checksums.yaml +7 -0
  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/extconf.rb +87 -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 +29 -0
  24. data/lib/SMARTS_InteLigand.txt +983 -0
  25. data/lib/algorithm.rb +21 -0
  26. data/lib/bbrc.rb +165 -0
  27. data/lib/classification.rb +107 -0
  28. data/lib/compound.rb +254 -0
  29. data/lib/crossvalidation.rb +187 -0
  30. data/lib/dataset.rb +334 -0
  31. data/lib/descriptor.rb +247 -0
  32. data/lib/error.rb +66 -0
  33. data/lib/feature.rb +97 -0
  34. data/lib/lazar-model.rb +170 -0
  35. data/lib/lazar.rb +69 -0
  36. data/lib/neighbor.rb +25 -0
  37. data/lib/opentox.rb +22 -0
  38. data/lib/overwrite.rb +119 -0
  39. data/lib/regression.rb +199 -0
  40. data/lib/rest-client-wrapper.rb +98 -0
  41. data/lib/similarity.rb +58 -0
  42. data/lib/unique_descriptors.rb +120 -0
  43. data/lib/validation.rb +114 -0
  44. data/mongoid.yml +8 -0
  45. data/test/all.rb +5 -0
  46. data/test/compound.rb +100 -0
  47. data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +13553 -0
  48. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +436 -0
  49. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +568 -0
  50. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +87 -0
  51. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +978 -0
  52. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +1120 -0
  53. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +1113 -0
  54. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +850 -0
  55. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +829 -0
  56. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +1198 -0
  57. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +1505 -0
  58. data/test/data/EPAFHM.csv +618 -0
  59. data/test/data/EPAFHM.medi.csv +100 -0
  60. data/test/data/EPAFHM.mini.csv +22 -0
  61. data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +581 -0
  62. data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +1217 -0
  63. data/test/data/ISSCAN-multi.csv +59 -0
  64. data/test/data/LOAEL_log_mg_corrected_smiles.csv +568 -0
  65. data/test/data/LOAEL_log_mmol_corrected_smiles.csv +568 -0
  66. data/test/data/acetaldehyde.sdf +14 -0
  67. data/test/data/boiling_points.ext.sdf +11460 -0
  68. data/test/data/cpdb_100.csv +101 -0
  69. data/test/data/hamster_carcinogenicity.csv +86 -0
  70. data/test/data/hamster_carcinogenicity.mini.bool_float.csv +11 -0
  71. data/test/data/hamster_carcinogenicity.mini.bool_int.csv +11 -0
  72. data/test/data/hamster_carcinogenicity.mini.bool_string.csv +11 -0
  73. data/test/data/hamster_carcinogenicity.mini.csv +11 -0
  74. data/test/data/hamster_carcinogenicity.ntriples +618 -0
  75. data/test/data/hamster_carcinogenicity.sdf +2805 -0
  76. data/test/data/hamster_carcinogenicity.xls +0 -0
  77. data/test/data/hamster_carcinogenicity.yaml +352 -0
  78. data/test/data/hamster_carcinogenicity_with_errors.csv +88 -0
  79. data/test/data/kazius.csv +4070 -0
  80. data/test/data/multi_cell_call.csv +1067 -0
  81. data/test/data/multi_cell_call_no_dup.csv +1057 -0
  82. data/test/data/multicolumn.csv +8 -0
  83. data/test/data/rat_feature_dataset.csv +1179 -0
  84. data/test/data/wrong_dataset.csv +8 -0
  85. data/test/dataset-long.rb +117 -0
  86. data/test/dataset.rb +199 -0
  87. data/test/descriptor-long.rb +26 -0
  88. data/test/descriptor.rb +83 -0
  89. data/test/error.rb +24 -0
  90. data/test/feature.rb +65 -0
  91. data/test/fminer-long.rb +38 -0
  92. data/test/fminer.rb +52 -0
  93. data/test/lazar-fminer.rb +50 -0
  94. data/test/lazar-long.rb +72 -0
  95. data/test/lazar-physchem-short.rb +27 -0
  96. data/test/setup.rb +6 -0
  97. data/test/validation.rb +41 -0
  98. metadata +212 -0
@@ -0,0 +1,978 @@
1
+ STRUCTURE_SMILES,ActivityOutcome_CPDBAS_Mouse
2
+ ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,active
3
+ ClC(Cl)Cl,active
4
+ ClC(Cl)Br,active
5
+ ClC#CCl,active
6
+ ClC(C(Cl)Cl)(Cl)Cl,active
7
+ ClC(CCl)(Cl)Cl,active
8
+ CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC,active
9
+ ClC(Cl)(Cl)Cl,active
10
+ C(COCCl)OCCl,active
11
+ ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12,active
12
+ 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,active
13
+ O=C1CCO1,active
14
+ O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N,active
15
+ C1=CC(=CC(=C1OCC)[N+]([O-])=O)NC(=O)C,active
16
+ CC1=CC(=C(C=C1C)N)C,active
17
+ ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl,active
18
+ ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
19
+ NN,active
20
+ NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl,active
21
+ ClC(=CCl)Cl,active
22
+ O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,active
23
+ ClC(C(=O)O)(Cl)Cl,active
24
+ BrC(CCl)CBr,active
25
+ O=NN(C)C1=NC=NC2=C1N=CN2,active
26
+ ClC(=C(Cl)Cl)Cl,active
27
+ O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],active
28
+ ClC(CC(Cl)C(Cl)CCC(Cl)CC)C(Cl)C(Cl)CCl,active
29
+ ClC(C(Cl)Cl)Cl,active
30
+ ClC/C=C/CCl,active
31
+ ClC(C1=CC=CC=C1)(Cl)Cl,active
32
+ C(=C/C=O)\[O-].[Na+],active
33
+ ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,active
34
+ ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,active
35
+ ClC(C(Cl)(Cl)Cl)(Cl)Cl,active
36
+ O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl,active
37
+ ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1,active
38
+ NC1C=CC2=C(N=1)NC3=CC=CC=C23,active
39
+ ClC1C(C(C(Cl)C(C1Cl)Cl)Cl)Cl,active
40
+ O=C1C(C(OCC5)=O)=C5C(C(OC)=C4)=C(C2=C4OC3C2C=CO3)O1,active
41
+ O=[N+](C1=CC2=C(C=C1)NC=N2)[O-],active
42
+ O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],active
43
+ O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],active
44
+ O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,active
45
+ ClCCl,active
46
+ O=C1C(=CNC(=O)N1)F,active
47
+ N=C(N(CC)N=O)N[N+]([O-])=O,active
48
+ O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1,active
49
+ ClCC1=CC=CC=C1,active
50
+ ClC2(Cl)C1(Cl)C(=C)C(CCl)(CCl)C2(Cl)C(Cl)C1Cl,active
51
+ C=CCC1=CC=C2C(=C1)OCO2,active
52
+ C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1,active
53
+ O=[N+](C1=CC(=C(C=C1)OC)N)[O-],active
54
+ O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC,active
55
+ ClC1=C(C=CC=C1)[N+](=O)[O-],active
56
+ O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,active
57
+ ClC1=C(Cl)C(Cl)=CC2=C1OC3=C(C=C(Cl)C(Cl)=C3Cl)O2,active
58
+ ClC1=C(C=C(C=C1C(=O)O)Cl)N,active
59
+ O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,active
60
+ N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2,active
61
+ O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O,active
62
+ O=C1C(C2=C(C(O)=C3C)C(O)=C(NC(\C(C)=C/C=C/[C@@H]5C)=O)C(/C=N/N4CCN(C)CC4)=C2O)=C3O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]5O,active
63
+ NC1=CC=C(C=C1)C2=CC=C(C=C2)F,active
64
+ O=C1C=C(NC(=S)N1)CCC,active
65
+ C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,active
66
+ O=C1C(O)=COC(CO)=C1,active
67
+ ClC1=CC(Cl)=C(/C(OP(=O)(OC)OC)=C/Cl)C=C1Cl,active
68
+ ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,active
69
+ ClC1=CC=C(C=C1)Cl,active
70
+ O=C1C=CC(=O)C=C1,active
71
+ O=NN(CCCC)CCCC,active
72
+ C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2,active
73
+ ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-],active
74
+ C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl,active
75
+ O=NN(C)C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,active
76
+ CC/C(=C/CC)[N+](=O)[O-],active
77
+ NC1=CC=CC2=C1C=CC=C2,active
78
+ O=NN1CCCCC1,active
79
+ Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,active
80
+ NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,active
81
+ C1=C(CO)OC=C1,active
82
+ CCC(CCCC)CO,active
83
+ CCC(C)=NO,active
84
+ O=CNNC=O,active
85
+ O=S(=O)(C1=CC=C(C=C1)C(=O)O)N(CCC)CCC,active
86
+ NC(=O)NNC1=CC=CC=C1,active
87
+ O=CNN,active
88
+ CC(OC)(C)C,active
89
+ N1(C(=CN=C1C)[N+](=O)[O-])CCO,active
90
+ S=C(N(CCO)CCO)[S-].[K+],active
91
+ OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
92
+ CC(=O)NN,active
93
+ O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,active
94
+ CC(CON=O)C,active
95
+ CC(C1=C(C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])(C)C,active
96
+ COC1=C(C=CC=C1)[N+](=O)[O-],active
97
+ O=NN1CCN(N=O)CC1,active
98
+ O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1,active
99
+ CC=NN(C)C=O,active
100
+ O=NN1CCCCCC1,active
101
+ OCCNN,active
102
+ 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,active
103
+ CC=CCl,active
104
+ O=P(OC)(OC)OC,active
105
+ OO,active
106
+ Cl.CCCCNN,active
107
+ Cl[C@@]1(C(C)2C)C(Cl)(Cl)C(Cl)([C@](Cl)(C2=C)C1Cl)Cl,active
108
+ O=C1OC2=C(C=CC=C2)C=C1,active
109
+ O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,active
110
+ CCCCC/C=N/N(C=O)C,active
111
+ NC1=C(C=CC(=C1)NC(=O)C)OCC,active
112
+ O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,active
113
+ O=C1N2CC3=CC=CC=C3C(=O)N2CC4C=CC=CC1=4,active
114
+ O=C1NC(=O)NC=C1,active
115
+ ClCCN(CCCl)[P]1(=O)NCCCO1,active
116
+ O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,active
117
+ O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC,active
118
+ O=C1NC(=S)NC=C1,active
119
+ C=CCOCC1CO1,active
120
+ CCCC1=CC2=C(C=C1)OCO2,active
121
+ CCCC/C=N/N(C=O)C,active
122
+ NNCCC.[H]Cl,active
123
+ CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,active
124
+ [O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,active
125
+ O=CCCl,active
126
+ OC2=C(C)C1=C(C(C)=C2)OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CC1,active
127
+ CCC1=CC=CC=C1,active
128
+ O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N,active
129
+ CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N),active
130
+ O=C4C=C2[C@@](CC4)([H])[C@]1([H])[C@](CC2)([H])[C@@](CC3)([H])[C@@](CC1)(C)[C@]3(OC(C)=O)C#C,active
131
+ C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2,active
132
+ CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,active
133
+ O=CC1=CC=CC=C1,active
134
+ N(N)(CCCC)C=O,active
135
+ CCCl,active
136
+ CCCCOP(=O)(OCCCC)OCCCC,active
137
+ NC1=CC(=CC=C1OC)C,active
138
+ NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,active
139
+ NC1=C(C=CC(=C1)N)Cl,active
140
+ 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+],active
141
+ NC1=C2C(=CC=C1)C(=CC=C2)N,active
142
+ 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,active
143
+ OC1=CC=C(C=C1C(C)(C)C)OC,active
144
+ NC1=C(C=CC(=C1)N)C,active
145
+ NC1=C(C=CC(=C1)Cl)N,active
146
+ O[C@]1(C(C)2C)[C@]2([H])[C@@](C=C(CO)C4)([H])[C@]([C@@](C=C3C)([H])[C@@]4(O)C3=O)(O)[C@H](C)[C@H]1O,active
147
+ NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,active
148
+ ClC(Br)Br,active
149
+ NC1=CC=C(C2=CC=C(N)C=C2)C=C1,active
150
+ NC1=CC=C(C=C1OC)/N=N/C2=CC=CC=C2,active
151
+ NC1=CC=C(/C=C/C2=CC(OC)=CC=C2OC)C=C1,active
152
+ CC(=O)OC=C,active
153
+ NC1=CC=C(C=C1)C2=CC=CC=C2,active
154
+ CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,active
155
+ NC(=O)CCCCC,active
156
+ NC(=O)OC=C,active
157
+ O=C(C1=CC=CC=C1)NN,active
158
+ FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1,active
159
+ NC(=O)OCC,active
160
+ NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,active
161
+ O=C(C1=CC=NC=C1)NN,active
162
+ NC(=O)NC1=CC=C(C=C1)C,active
163
+ NC1=C(C=C(C=C1Cl)Cl)Cl,active
164
+ ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl,active
165
+ NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,active
166
+ NC1=C(C=C(C=C1)N)[N+](=O)[O-],active
167
+ O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC,active
168
+ NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,active
169
+ O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,active
170
+ NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12,active
171
+ O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl,active
172
+ O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],active
173
+ O(C)c1cc(CC=C)ccc1OC,active
174
+ O=[N+](C1=CC=C(C=C1)Cl)[O-],active
175
+ NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,active
176
+ C\C(C)=C/Cl,active
177
+ CC(CC1=CC2=C(C=C1)OCO2)S(=O)CCCCCCCC,active
178
+ O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],active
179
+ O=[N+](C1=CC=CC=C1)[O-],active
180
+ O=[Mo](=O)=O,active
181
+ ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,active
182
+ O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-],active
183
+ C=CC(C1=CC=C(C=C1)OC)O,active
184
+ CC(=O)NC1=CC=C(C=C1)OCC,active
185
+ NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,active
186
+ ClC2=C(C=CC(Cl)=C2Cl)C1=C(Cl)C(Cl)=CC=C1,active
187
+ C1(C(=CC=C(C=1)C)C)N.[H]Cl,active
188
+ O=[N+](C1=CC(=C(C=C1)C)N)[O-],active
189
+ CNN,active
190
+ NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1,active
191
+ NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,active
192
+ NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,active
193
+ NC1=CC=CC(C)=C1.[H]Cl,active
194
+ NC1=CC=C(OC2=CC=C(N)C=C2)C=C1N,active
195
+ NC1=CC2=C(C=CC=C2)C=C1,active
196
+ C1CCCO1,active
197
+ NS(C1=C(Cl)C=C(NCC2=CC=CO2)C(C(O)=O)=C1)(=O)=O,active
198
+ O=[O+1][O-1],active
199
+ C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+],active
200
+ CCCCOCCO,active
201
+ NNC1=CC=CC=C1.[H]Cl,active
202
+ NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl,active
203
+ NC2=C(O)C=C(C=C2)C(C=C1O)=CC=C1N.Cl.Cl,active
204
+ O=C=NC1=CC(N=C=O)=CC=C1C,active
205
+ NC3=CC1=C(C=C3)OC2=C1C=CC=C2,active
206
+ Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,active
207
+ CS(=O)(=O)OC,active
208
+ ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,active
209
+ F/C(F)=C(\F)F,active
210
+ CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl,active
211
+ CCCCCNN.[H]Cl,active
212
+ 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,active
213
+ COC1=C(O)C=CC(=C1)C=NNC(=O)C2=CC=NC=C2,active
214
+ O=C(CCC(=O)O)NN(C)C,active
215
+ O=C(N)C1=C(N=CN1)/N=N/N(C)C,active
216
+ N(C1=CC=CC=C1)NC2=CC=CC=C2,active
217
+ N(N)(CC)C=O,active
218
+ CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)C,active
219
+ OC1=C(C=C(C=C1Cl)Cl)Cl,active
220
+ CN(N=O)C,active
221
+ N(C)[N+].S(=O)(=O)([O-])O,active
222
+ [K+].C1(=CC=C2C(=N1)N(C=C(C2=O)C([O-])=O)C)/C=C/C3=CC=C(O3)[N+]([O-])=O,active
223
+ Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,active
224
+ ClCCN[P]1(=O)OCCCN1CCCl,active
225
+ CN(C(=O)N)N=O,active
226
+ ClCOCCl,active
227
+ ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,active
228
+ ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,active
229
+ 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,active
230
+ NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O,active
231
+ N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,active
232
+ CN(N)C=O,active
233
+ C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N,active
234
+ CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,active
235
+ NC(=S)C1=CC(=NC=C1)CC,active
236
+ CN(C)N,active
237
+ CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,active
238
+ O=C(OCC)C=C,active
239
+ CC(=S)N,active
240
+ N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,active
241
+ O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC,active
242
+ ClCCCl,active
243
+ ClC(=CCl)Cl,active
244
+ 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+],active
245
+ N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,active
246
+ C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
247
+ N1=CC=CC=C1,active
248
+ NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1,active
249
+ NC(=O)C1=C(C=CC=C1)OCC,active
250
+ O=C(CC(C)C)OCC=C,active
251
+ O=C(C3=CC=C6C2=C34)C1=CC=CC=C1C4=CC=C2C(C5=CC=CC=C56)=O,active
252
+ O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O,active
253
+ N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,active
254
+ CC(C)(C)NC(=O)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]1[C@H]3CC[C@H]2NC(=O)\C=C/[C@]12C,active
255
+ CC(Cl)CCl,active
256
+ N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O,active
257
+ O=C(N(CCO)N=O)N,active
258
+ N(NC(CC[C@H](N)C(=O)O)=O)C1C=CC(=CC=1)C(=O)O,active
259
+ N(NCCCC)CCCC.Cl.Cl,active
260
+ N(NCC=C)CC=C.[H]Cl.[H]Cl,active
261
+ CCCCCC,active
262
+ N(N)(CC=C)CC=C,active
263
+ N(NC(C)=O)C1=CC=C(C=C1)CO,active
264
+ N(NC(C)=O)C(C1=CC=NC=C1)=O,active
265
+ C1(C2=C(C=CC=C2)N)(=CC=CC=C1).[H]Cl,active
266
+ N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,active
267
+ N=C(N)NCCC[C@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)C=O,active
268
+ N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+],active
269
+ CC(NC(=O)C1=CC(=CC(=C1)Cl)Cl)(C#C)C,active
270
+ N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,active
271
+ N#[N+]C1=CC=CC=C1.O=S([O-])(O)=O,active
272
+ N=C(N(N=O)C)N[N+](=O)[O-],active
273
+ NC1=CC(=CC=C1C)Cl,active
274
+ C1(=C(C=CC(=C1)Cl)N)C.[H]Cl,active
275
+ OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2,active
276
+ C1(=C(C=CC=C1)N)OC.[H]Cl,active
277
+ O=C1OC2=C(C=CC=C2)CC1,active
278
+ OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,active
279
+ C1(=C(C(=C(C(=C1N)F)N)F)F)F.[H]Cl.[H]Cl,active
280
+ C1(=C(C(OCCCCCCC(C)C)=O)C=CC=C1)C(OCCCCCCC(C)C)=O,active
281
+ O=C(OC)C1=CCCN(C)C1.[H]Cl,active
282
+ OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,active
283
+ OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC,active
284
+ C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
285
+ OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,active
286
+ C=CCC1=CC=C(C=C1)OC,active
287
+ C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,active
288
+ C=CC#N,active
289
+ C=CC=C,active
290
+ ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,active
291
+ OC1=CC=C(C=C1)O,active
292
+ C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,active
293
+ C=C(Cl)C=C,active
294
+ C=C(Cl)Cl,active
295
+ C=CCl,active
296
+ OC1=C(C=CC(=C1)/C=C/C(=O)O)O,active
297
+ C=O,active
298
+ OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O,active
299
+ C=CC1=CC=CC=C1,active
300
+ C=CC1CCC=CC1,active
301
+ OC1=C(C=CC=C1)O,active
302
+ OC(C=C)C1=CC=C2OCOC2=C1,active
303
+ CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
304
+ C1=C(C(=CC(=C1N)C)C)C.[H]Cl,active
305
+ C1(=CC=C(Cl)C=C1)N.[H]Cl,active
306
+ 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,active
307
+ C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl,active
308
+ NN(C=O)CCC,active
309
+ C1COCCO1,active
310
+ C1=C(C=CC=C1OCC2CO2)OCC3CO3,active
311
+ S=C1NCCN1,active
312
+ OC(=O)CN(CC(=O)O)CC(=O)O,active
313
+ C1(N=CNN=1)N,active
314
+ C1(NNC(C)=O)=CC=CC=C1,active
315
+ C1(NS(=O)(=O)[O-])CCCCC1.[Na+],active
316
+ C1(=CC=C(N)C=C1)C.[H]Cl,active
317
+ [H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,active
318
+ OC(COC(C)(C)C)C,active
319
+ C1(=CC(=CC(=C1N)C)C)C.[H]Cl,active
320
+ O=C(NCO)C=C,active
321
+ C1(=CC=C(C=C1)O)NC(C)=O,active
322
+ ClC(C(O)O)(Cl)Cl,active
323
+ NC1=C(C=C(C=C1Cl)N)Cl,active
324
+ N(NC)C.[H]Cl.[H]Cl,active
325
+ CC1=C2C=CC=CC2=C(C3=CC=C4C(=C13)C=CC=C4)C,active
326
+ C1(=CC=CC=C1)CCNN.S(O)(O)(=O)=O,active
327
+ C1(=CC=CN=C1)CCl.[H]Cl,active
328
+ O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,active
329
+ [O-][N+](C1=CN=C(NC(NCC)=O)S1)=O,active
330
+ [O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O,active
331
+ CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,active
332
+ [Se]=S,active
333
+ S=P(N1CC1)(N1CC1)N1CC1,active
334
+ [O-][N+](C)=O,active
335
+ ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,active
336
+ O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,active
337
+ OS(=O)(=O)O.NN,active
338
+ Br(=O)(=O)[O-].[K+],active
339
+ O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C,active
340
+ [O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],active
341
+ CC(=O)N,active
342
+ OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC,active
343
+ O=P(OC=C(Cl)Cl)(OC)OC,active
344
+ O=C(NC1=CC=C(C=C1)OCC)CC(C)O,active
345
+ ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],active
346
+ C1C(OC(O1)C(C)I)CO,active
347
+ S=P(SCN1C(=O)SC(=N1)OC)(OC)OC,active
348
+ [C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,active
349
+ C1=CC=CC=C1C(COC(N)=O)COC(N)=O,active
350
+ [Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,active
351
+ ClCCOCCCl,active
352
+ CC(=O)OCC1=CC=CC=C1,active
353
+ [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,active
354
+ [N+](=O)([O-])c1ccccc1C,active
355
+ C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl,active
356
+ CC(CCl)OC(C)CCl,active
357
+ C1(C(=CC=C(C=1)N)O)N.[H]Cl.[H]Cl,active
358
+ [NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,active
359
+ ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,active
360
+ C1(=C(C(=C(C=C1)C(C)=O)O)CCC)OCCCCC2NN=NN=2,active
361
+ OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,active
362
+ O=CC1=CC=CO1,active
363
+ C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2,active
364
+ OC1=CC2=C(C=C1)OCO2,active
365
+ OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,active
366
+ C[Hg]Cl,active
367
+ C1(C(=CC=C(C=1)C)N)C.[H]Cl,active
368
+ 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,active
369
+ OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,active
370
+ C(NN)(N)=O.Cl,active
371
+ BrC2=C(C=C(Br)C(Br)=C2)C1=C(Br)C=C(Br)C(Br)=C1,active
372
+ BrCCBr,active
373
+ C=CF,active
374
+ OCCN(CCO)CCO,active
375
+ S=C(N(CC)CC)SCC(=C)Cl,active
376
+ O=C2C(CO)NC(=O)CC(NC(=O)C(CO)NC(=O)C(NC(=O)C1C(Cl)C(Cl)CN12)CC)c3ccccc3,active
377
+ O=C1N(CCC1)C,active
378
+ C(C(COCCl)OCCl)OCCl,active
379
+ CC1CO1,active
380
+ C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl,active
381
+ ClC1(=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N).[H]Cl.[H]Cl,active
382
+ Brc1c(c(Br)c(Br)c(Br)c1Br)c2c(Br)cc(Br)c(Br)c2Br,active
383
+ C1CO1,active
384
+ OCC(CO)(CBr)CBr,active
385
+ OCCBr,active
386
+ CC(C)N(C(=O)SCC(\Cl)=C\Cl)C(C)C,active
387
+ O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O,active
388
+ C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,active
389
+ CCNN.[H]Cl,active
390
+ CC(C)CC(=O)O[C@H]1C[C@]2(COC(C)=O)[C@@]4(C)[C@H](OC(C)=O)[C@@H](O)[C@@H](O[C@@H]2/C=C1/C)[C@]34CO3,active
391
+ C12C3=C(C=CC=C3)NC1=CC=CC=2,active
392
+ C1(N=C(SC=1)NN)C2=CC=C(C=C2)N,active
393
+ [S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[Se+4],active
394
+ ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2,active
395
+ C1=C2C=CC3=CC=CC=C3C2=CC4=CC=C5C(=C14)C=CC=C5,active
396
+ C1=COC=C1,active
397
+ CC(C=O)Cl,active
398
+ S(CC)(=O)(=O)C1C2=C(C(=CC=1)S(N)(=O)=O)C=CC=C2,active
399
+ C1=COC2=C1C=CC=C2,active
400
+ [N+].C1(N(N=O)[O-])=CC=CC=C1,active
401
+ 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+],active
402
+ NN(CCCC)CCCC,active
403
+ O=C(N(C)C)Cl,active
404
+ OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,active
405
+ CC(C/C=N/N(C=O)C)C,active
406
+ NC(CCSCC)C(=O)O,active
407
+ CC(=C)CCl,active
408
+ CC(=C)CCl,active
409
+ CC(=C)C=C,active
410
+ C=CCNN.HCl,active
411
+ C1=C2C(=CC=C1)C=CC=C2,active
412
+ Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,active
413
+ CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,active
414
+ CC1=NC=CN1,active
415
+ [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,active
416
+ 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,active
417
+ C1CN1,active
418
+ C1=C(C=CC=C1N)C.[H]Cl,active
419
+ CC(C)(C)O,active
420
+ Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,active
421
+ C1(=CC=CC=C1)CNN.[H]Cl.[H]Cl,active
422
+ ClC1=CC(C2=CC(Cl)=C(N)C=C2)=CC=C1N.Cl.Cl,active
423
+ O=NN1CCCC1,active
424
+ C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,active
425
+ O=P(OCCCl)(OCCCl)OCCCl,active
426
+ C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5,active
427
+ O=C(C1=CC=CN=C1)NN,active
428
+ NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,active
429
+ C1C(C2=CC=CC=C2)O1,active
430
+ O=P(OCC(CCCC)CC)(OCC(CCCC)CC)OCC(CCCC)CC,active
431
+ [O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,active
432
+ C1(=CC=C(NN)C=C1)C(O)=O.[H]Cl,active
433
+ OCC1CO1,active
434
+ OC(=O)C(Cl)Cl,active
435
+ OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-],active
436
+ ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,active
437
+ OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(O)=O)c(c1)c2ccccc2,active
438
+ CCBr,active
439
+ C1=CC(=CC=C1COCCl)COCCl,active
440
+ ClCC(Cl)CCl,active
441
+ ClC(CCl)Cl,active
442
+ C1=CC=CC=C1,active
443
+ C1([C@H](CNC)O)(=CC(=CC=C1)O).[H]Cl,inactive
444
+ O=C(C1=CC(=CC=C1O)/N=N/C2=CC=C(C=C2)C(=O)O)O,inactive
445
+ O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-],inactive
446
+ O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-],inactive
447
+ O=C(C1=CC=CC=C1)CCl,inactive
448
+ CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],inactive
449
+ OCCOCCOC1=CC=C(CCCCCCCCC)C=C1,inactive
450
+ 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,inactive
451
+ S(=O)(=O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,inactive
452
+ P(=O)(OC)(OC)N1CCOCC1,inactive
453
+ S=C(NCC)NCC,inactive
454
+ S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC,inactive
455
+ O=S(=O)([O-])[O-].O.O.O.O.O.O.[Ni+2],inactive
456
+ O=S(=O)(C1=CC=C(C=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+],inactive
457
+ O=NN(C1=CC=CC=C1)C2=CC=CC=C2,inactive
458
+ O=NN(C)C2=NC1=CC=C(Cl)C=C1C(C3=CC=CC=C3)=[N+]([O-])C2,inactive
459
+ O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC,inactive
460
+ O=S(=O)(C1=CC(=C(C=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl,inactive
461
+ O=C(C1=C(C=CC=C1)C(=O)OCC=C)OCC=C,inactive
462
+ C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,inactive
463
+ O=C(C1=CC(=C(C(=C1)O)O)O)OCCC,inactive
464
+ NNC1=CC=CC=C1,inactive
465
+ S=P(SCC(=O)NC)(OC)OC,inactive
466
+ SC1=NC2=C(C=CC=C2)S1,inactive
467
+ O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2,inactive
468
+ 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+],inactive
469
+ Se(=O)=O,inactive
470
+ O=C(CC(/C=C/C2=CC=C(O)C(OC)=C2)=O)/C=C/C1=CC=C(O)C(OC)=C1,inactive
471
+ OCC1=CC=CC=C1,inactive
472
+ OCC1=C(C(=C(C(=C1)/N=N/C2=C3C=CC=CC3=C(C=C2)S(=O)(=O)[O-])O)/N=N/C4=C5C=CC=CC5=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],inactive
473
+ CC(=O)[C@]2(CC[C@H]3[C@@H]4/C=C(/Cl)\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C)OC(C)=O,inactive
474
+ O=C(C1=CC=CC=C1)OOC(=O)C2=CC=CC=C2,inactive
475
+ CCC1CO1,inactive
476
+ O=C(C1=CC=C(C=C1)C(=O)OC)OC,inactive
477
+ O=NN(/C(=N\C#N)NCCSCC1=C(N=CN1)C)C,inactive
478
+ S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC,inactive
479
+ 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,inactive
480
+ OCCN.O=C(C1=C(C=CC(=C1)Cl)O)NC2=CC=C(C=C2Cl)[N+](=O)[O-],inactive
481
+ O=[N+](C1=C2C(=CC=C1)C=CC=C2)[O-],inactive
482
+ [Na+].[F-],inactive
483
+ O=N[O-].[Na+],inactive
484
+ 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,inactive
485
+ OC1=CC=C(C=C1)C2=CC=CC=C2,inactive
486
+ S=C(N(C)C)SSC(=S)N(C)C,inactive
487
+ S=C(N(CC)CC)SSC(=S)N(CC)CC,inactive
488
+ S=C=NC1=CC=CC=C1,inactive
489
+ OC(=O)CC1=C2C(=CC=C1)C=CC=C2,inactive
490
+ S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC,inactive
491
+ S=C(N(C)C)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C,inactive
492
+ O=P(OC(=C(C(=O)N(CC)CC)Cl)C)(OC)OC,inactive
493
+ BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,inactive
494
+ S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC,inactive
495
+ C(CCCCCCCC)CCCNC(N)=N.CC(=O)O,inactive
496
+ 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,inactive
497
+ O=S([N-]C1=O)(OC(C)=C1)=O.[K+],inactive
498
+ O=[N+](C1=CC(=C(C=C1)N)O)[O-],inactive
499
+ O=[Nb](=O)[O-].[Na+],inactive
500
+ C[C@H](C\C=C\C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC1=O)C(C)C,inactive
501
+ O=[N+](C1=CN=C(S1)N)[O-],inactive
502
+ S=C(S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC)N(CC)CC,inactive
503
+ 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,inactive
504
+ C1(=CC(=CC=C1[O-])[N+](=O)[O-])[N+](=O)[O-].[Na+],inactive
505
+ 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+],inactive
506
+ N1C=NN(C=1)CC(CN2N=CN=C2)(C3=C(C=C(C=C3)F)F)O,inactive
507
+ CCCOC(=O)[CH]1[CH](C)CC2=C(C=C3OCOC3=C2)[CH]1C(=O)OCCC,inactive
508
+ O=P(OC2=CC=C(C)C=C2)(OC3=CC=C(C)C=C3)OC1=CC=C(C)C=C1,inactive
509
+ O=S(=O)([O-])[O-].[Na+].[Na+],inactive
510
+ O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC,inactive
511
+ 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+],inactive
512
+ O=[N+](C1=CC(=C(C=C1)N)N)[O-],inactive
513
+ O=C(C(CCC([O-])=O)N)O.[Na+],inactive
514
+ 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,inactive
515
+ C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl,inactive
516
+ O=S(=O)([O-])[O-].O.[Mn+2],inactive
517
+ S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Cu+2],inactive
518
+ S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2],inactive
519
+ NC(=O)C1=CC=CN=C1,inactive
520
+ O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C,inactive
521
+ S=C([S-])NCCNC([S-])=S.[Zn+2],inactive
522
+ S=C([S-])NCCNC([S-])=S.[Zn+2],inactive
523
+ O(CC1(C)C)C1=O,inactive
524
+ ClC1=CC=CC=C1C=C(C#N)C#N,inactive
525
+ O=[N+](C1=CC(=C(C=C1)O)N)[O-],inactive
526
+ ClC1=C(C=CC=C1)Cl,inactive
527
+ O=C(C(C1=CC=CC=C1)(C2=CC=CC=C2)CC(N(C)C)C)CC.[H]Cl,inactive
528
+ O=S(=O)([O-])[O-].[Cd+2],inactive
529
+ 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,inactive
530
+ O=C(C(=NOC(=O)NC)SC)N(C)C,inactive
531
+ O=P(H)(OC)OC,inactive
532
+ O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N,inactive
533
+ O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC,inactive
534
+ O=C1C2=C(C=CC=C2)C(=O)O1,inactive
535
+ O=C(C1=CC=C(C=C1)N)NC2=CC=C(C=C2)N,inactive
536
+ O=C1C(C(=O)OC(=C1)C)C(=O)C,inactive
537
+ OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO,inactive
538
+ O1C2=C(C=CC=C2)OC3=CC=CC=C13,inactive
539
+ O=C(N(CCCC)CC)SCCC,inactive
540
+ OC1(=C(O)C(=O)O[C@H]1[C@@H](C[O-])O).[Na+],inactive
541
+ OC[P+](CO)(CO)CO.[O-]S([O-])(=O)=O.OC[P+](CO)(CO)CO,inactive
542
+ S=C([S-])N(CC)CC.[S-]C(N(CC)CC)=S.[Zn+2],inactive
543
+ OC(COC1=CC=CC2=C1C=CC=C2)CNC(C)C.[H]Cl,inactive
544
+ O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,inactive
545
+ O=C1N(C2=CC=C(C=C2C(=NC1)C3=CC=CC=C3)Cl)CC4CC4,inactive
546
+ 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,inactive
547
+ OC(OC(O)CC)CC,inactive
548
+ [Se],inactive
549
+ CC(=C)C#N,inactive
550
+ OC1=C(C=C(C=C1)CC=C)OC,inactive
551
+ O=C/C=C/C1=CC=CC=C1,inactive
552
+ S=C(N1CCCCC1)SSSSSSC(=S)N1CCCCC1,inactive
553
+ O=C2[C@@H](O)[C@]1(CO)[C@]([C@@H]4O)(C)[C@]3(OC3)[C@]([C@@H]4O)([H])O[C@@]([H])1C=C2C,inactive
554
+ O=C(OCC)CBr,inactive
555
+ O=C1OC(=O)CC1,inactive
556
+ NC2=CC=C(C(OC)=C2)\N=N/C1=CC=CC=C1,inactive
557
+ O=S1OCCO1,inactive
558
+ O=C1[N-]S(=O)(=O)C2=CC=CC=C12.[Na+],inactive
559
+ C1(=C(C=C(N)C=C1)[N+](=O)[O-])NCCO,inactive
560
+ CN(CCO)C,inactive
561
+ OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl,inactive
562
+ OC(=O)C1=CC=CN=C1,inactive
563
+ OC(=O)C1=CC=NC=C1,inactive
564
+ OC(=O)CCl,inactive
565
+ O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC,inactive
566
+ IC(I)I,inactive
567
+ OC(C)CCl,inactive
568
+ OC(=O)CCCCCCCCCCN,inactive
569
+ O=C1CCCO1,inactive
570
+ Cl.CC(C)(C)NCC(O)CO/C1=C/N(C)C(=O)c2ccccc12,inactive
571
+ OC(=O)CC[N+](=O)[O-],inactive
572
+ O=C1CCCCC1,inactive
573
+ 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,inactive
574
+ O=C1CCCCCN1,inactive
575
+ N#[N+][O-],inactive
576
+ Cl.CC(=O)O[C@@H](CC)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2,inactive
577
+ OC(CC(C1)C)C(C1)C(C)C,inactive
578
+ C1(CCCCC1[N+]).O=S(=O)([O-])O,inactive
579
+ OC(CNC(C)C)C1=CC=C(NS(=O)(C)=O)C=C1.[H]Cl,inactive
580
+ O=C1C=CC(=O)NN1,inactive
581
+ OC(CN(C1=CC=C(N=N1)NN)C)C.Cl.Cl,inactive
582
+ O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N,inactive
583
+ O=C1C2=C(C=CC=C2)C(=O)C(=C1Cl)Cl,inactive
584
+ O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3,inactive
585
+ OC(=O)C1=CC=C(C=C1)[N+](=O)[O-],inactive
586
+ O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl,inactive
587
+ OC(=O)C=CC=CC,inactive
588
+ OC(=O)C1=C(C=CC=C1)OC(=O)C,inactive
589
+ OB(O)O,inactive
590
+ C1(C(OCC(C)C)=O)=CC=C(O)C=C1,inactive
591
+ OC1=CC(O)=C(C[C@H]([C@@H]([C@]3=CC(O)=C(O)C(O)=C3)O2)OC(C4=CC(O)=C(O)C(O)=C4)=O)C2=C1,inactive
592
+ O=S(C1=C3C(C=CC=C3)=C(O)C(/N=N/C2=CC(S(=O)([O-])=O)=C(C)C=C2C)=C1)([O-])=O.[Na+].[Na+],inactive
593
+ O[As](=O)(C1=CC(=C(C=C1)O)[N+](=O)[O-])O,inactive
594
+ C1COS(O1)(=O)=O,inactive
595
+ O=CC(\Cl)=C(\Cl)C(O)=O,inactive
596
+ O=C3[C@@]2(C)CC[C@]1([H])[C@](CC[C@H](OS(=O)(O)=O)C4)(C)C4=CC[C@]([H])1[C@@]([H])2CC3,inactive
597
+ COC2=CC=C(C=C2)CN(CCN(C)C)C1=NC=CC=C1.OC(\C=C/C(O)=O)=O,inactive
598
+ OC1=C(C=CC=C1)C2=CC=CC=C2,inactive
599
+ 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,inactive
600
+ C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)O,inactive
601
+ O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C,inactive
602
+ O=C(N1)N(C2OCCC2)C=C(F)C1=O,inactive
603
+ Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3,inactive
604
+ O=C(CN1C(=O)CCC1)NC2=C(C=CC=C2C)C,inactive
605
+ O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC,inactive
606
+ O=C(COC1=C(Cl)C=C(Cl)C=C1)OCC(CC)CCCC,inactive
607
+ OC2=C1[C@@](C=C(C)CC3)([H])[C@]3([H])C(C)(C)OC1=CC(CCCCC)=C2,inactive
608
+ O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2,inactive
609
+ Oc1ccc(C[C@](C)(N)C(O)=O)cc1O.OC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1.O.O.O,inactive
610
+ O=CCBr,inactive
611
+ O=C(N(C)C)NC1=CC=C(C=C1)Cl,inactive
612
+ Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C,inactive
613
+ OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
614
+ [Cd+2].[O-]C(C)=O.[O-]C(C)=O,inactive
615
+ OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2,inactive
616
+ O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N,inactive
617
+ [Ca+2].[N-2]C#N,inactive
618
+ ClC(C(C1=CC=C(C=C1)CC)C2=CC=C(C=C2)CC)Cl,inactive
619
+ ClC6C4(Cl)C3C1C5C(C3C2OC12)C4(Cl)C(Cl)(Cl)C56Cl,inactive
620
+ OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl,inactive
621
+ 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,inactive
622
+ 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,inactive
623
+ O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,inactive
624
+ OC1=C(C=C(C=C1)N)[N+](=O)[O-],inactive
625
+ O=C2C=1/N=C\NC=1N(C)C(=O)N2C,inactive
626
+ ClCl,inactive
627
+ OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-],inactive
628
+ O=C(OC1=CC=CC=C1)OC2=CC=CC=C2,inactive
629
+ CC#N,inactive
630
+ O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C,inactive
631
+ O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,inactive
632
+ O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2,inactive
633
+ NC1=CC=CC=C1[H]Cl,inactive
634
+ O=C(NC1=CC=CC(=C1)Cl)OC(C)C,inactive
635
+ O=C(NC1=CC=CC=C1)OC(C)C,inactive
636
+ NC1=C(C=CC=C1)C(=O)O,inactive
637
+ 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,inactive
638
+ 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,inactive
639
+ O=C(C(O)(C2=CC=CC=C2)C1CCCCC1)OC(C)(C)C#CCN(CC)CC.O.Cl,inactive
640
+ NC(=O)NCCCC,inactive
641
+ OC1=CC(=CC=C1)O,inactive
642
+ OC1=C(C=CC(=C1)O)CCCCCC,inactive
643
+ O=C(O)COC1=C(C)C=C(Cl)C=C1,inactive
644
+ C1=CC=C(C(C(=O)OC)C2N(N=O)CCCC2)C=C1,inactive
645
+ [Hg+2].[Cl-].[Cl-],inactive
646
+ OC(CNC(C)C)COC1=CC=CC=C1OCC=C.Cl,inactive
647
+ C12=C(C=CC(=C1)C(CNC(C)C)O)C=CC=C2.[H]Cl,inactive
648
+ 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,inactive
649
+ C1=CC=C(C(OC)C(=O)O)C=C1,inactive
650
+ NC(=S)NN,inactive
651
+ C1=C(C(=C(C=C1O)C)N(C)C)C,inactive
652
+ C1=C2C(=CC=C1NC3=CC=C(C=C3)NC4=CC=C5C(=C4)C=CC=C5)C=CC=C2,inactive
653
+ CC(=O)[O-].[O-]C(=O)C.[Ba+2],inactive
654
+ CC3=CC=C(C=C3)\C(C2=CC=CC=N2)=C/CN1CCCC1.O.Cl,inactive
655
+ C12=C(C(=O)NS1(=O)=O)C=CC=C2,inactive
656
+ 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+],inactive
657
+ C1C(CC(CC1(OOC(C)(C)C)OOC(C)(C)C)(C)C)C,inactive
658
+ C12C(=CC=CC=1NCCN)C=CC=C2.[H]Cl.[H]Cl,inactive
659
+ 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+],inactive
660
+ S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC,inactive
661
+ C1=CC=C2C(=C1)C=C(C=C2)C(CNC(C)C)O,inactive
662
+ 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+],inactive
663
+ CS(=O)(=O)OCCCNCCCOS(C)(=O)=O.[H]Cl,inactive
664
+ [Cl-].[Cd+2].[Cl-],inactive
665
+ O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+],inactive
666
+ C1(=CC=CC=C1)C(=O)[O-].[Na+],inactive
667
+ C1(=CC(=CC=C1N)N).[H]Cl.[H]Cl,inactive
668
+ C1(CCNC(NC(N)=N)=N)=CC=CC=C1.[H]Cl,inactive
669
+ C1(C(=CC=C(C=1)NC(C(C)=C)=O)Cl)Cl,inactive
670
+ OC1=CC=CC2=CC=CN=C12,inactive
671
+ 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+],inactive
672
+ C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl,inactive
673
+ S=C(N(CCCC)CCCC)S[Ni]SC(=S)N(CCCC)CCCC,inactive
674
+ C1(=CC=C(N)C=C1)OC.[H]Cl,inactive
675
+ C1(=CC(=CC=C1N)OC)OC.[H]Cl,inactive
676
+ O=C1N(C2=CC=CC=C2)N(C(=C1N(C)C)C)C,inactive
677
+ C1(C=CC=CN=1)CCl.Cl,inactive
678
+ C(S)(=S)N(C)C.N(C)C,inactive
679
+ CC(C)C=O,inactive
680
+ C1(CSCCNC(NC)=NC#N)=C(C)NC=N1,inactive
681
+ C1(C[C@H]([C@@H]([C@H]1CCCCCCC(=O)OC)/C=C/CC(O)(CCCC)C)O)=O,inactive
682
+ C1(C(COCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCO)OC(OCCO)CC1OCCO,inactive
683
+ [N+].[O-],inactive
684
+ 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,inactive
685
+ CC(C)NCC(O)COc1ccc(cc1)NC(C)=O,inactive
686
+ CC(OC1=CC=C(C=C1)NC2=CC=CC=C2)C,inactive
687
+ CC(Cl)Cl,inactive
688
+ CC(C=NOC(=O)NC)(SC)C,inactive
689
+ ClC1=C(OC(C)C(O)=O)C=CC(Cl)=C1,inactive
690
+ CC=CC1=CC=C(C=C1)OC,inactive
691
+ CC=C,inactive
692
+ CC(C)\C1=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)C[C@@H]1O,inactive
693
+ N1C2=C(C=CC=C2)SC3=CC=CC=C13,inactive
694
+ CC(Cl)(Cl)Cl,inactive
695
+ CC1=C(C(=CC(=C1)OC(=O)NC)C)N(C)C,inactive
696
+ CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C,inactive
697
+ CC1=C2C(=CC=C1)C=CC=C2,inactive
698
+ CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C)C,inactive
699
+ O=C1C2=C(N=CN2C)N(C(=O)N1C)C,inactive
700
+ CC1=CC=CC(C=C)=C1,inactive
701
+ CC1=CC=CC(C)=C1,inactive
702
+ CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CC(=O)O)C)C)C,inactive
703
+ CC(CC1=CC=CC=C1)NN.[H]Cl,inactive
704
+ CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC,inactive
705
+ CC1=C(C=C(C=C1)C)OCCCC(C(=O)O)(C)C,inactive
706
+ CC1(CC(=CC(=O)C1)C)C,inactive
707
+ FCC(F)(F)F,inactive
708
+ CBr,inactive
709
+ C([O-])(C)=O.[Pb+2].[O-]C(C)=O,inactive
710
+ N1=C(SNC2CCCCC2)SC3=C1C=CC=C3,inactive
711
+ CC(=O)[C@]2(CC[C@H]3[C@@H]4/C=C(/Cl)\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C)OC(C)=O,inactive
712
+ O=C2C1=C(CCC2)C(OC[C@@H](O)CNC(C)(C)C)=CC=C1.Cl,inactive
713
+ c1cccc2N\C=C/c12,inactive
714
+ [Na+].[O-]Cl=O,inactive
715
+ C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2,inactive
716
+ C1N2CN3CN(C2)CN1C3,inactive
717
+ O=C(O)Cc1ccc(cc1)NC(C)=O,inactive
718
+ CC(=O)O[Sn](OC(=O)C)(CCCC)CCCC,inactive
719
+ CNC1=NC=NC2=C1N=CN2,inactive
720
+ CC(C)(C)c1cc(O)ccc1O,inactive
721
+ CN(C1=CC=CC=C1)C,inactive
722
+ S=C(N(C)C)NC,inactive
723
+ O[C@H]1[C@H](OC[C@H]2O[C@@H](OC(/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)=O)=O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,inactive
724
+ CC(=O)[O-].[O-]C(=O)C.[O-]C(=O)C.[Cr+3],inactive
725
+ CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,inactive
726
+ CC(=O)O[Hg]C1=CC=CC=C1,inactive
727
+ CC(=O)NNC(=O)C,inactive
728
+ [O-][N+](=O)C1=CC=CC(=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)/N=N/C4=CC(=CC=C4OC)[N+]([O-])=O,inactive
729
+ [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+],inactive
730
+ ClCC(=O)C1=CC=C(NC(=O)C)C=C1,inactive
731
+ BrC(Br)Br,inactive
732
+ [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,inactive
733
+ O=CCCCC=O,inactive
734
+ [Na+].C1(=C(C=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)[O-])NC3=CC=CC=C3,inactive
735
+ [Na+].[O-]C1=C(C=CC=C1)C2=CC=CC=C2,inactive
736
+ [O-][N+](=O)C1=C(Cl)C(=C(Cl)C(=C1)[N+]([O-])=O)Cl,inactive
737
+ [O-][N+](/C=C/C1=CC=CC=C1)=O,inactive
738
+ ClC1=C(C=CC(=C1)Cl)O,inactive
739
+ [Sn+2].[Cl-].[Cl-],inactive
740
+ [O-]S(S(=O)[O-])(=O)=O.[K+].[K+],inactive
741
+ O=[C@@]([C@@H]1C=C([C@]4([H])N(C)C1)C3=C2C(C4)=C(NC2=CC=C3)Br)N[C@@]5([C@H](C)C)C(N([C@@H](CC(C)C)C(N7CCC[C@@]67[H])=O)[C@@]6(O)O5)=O.O=S(O)(C)=O,inactive
742
+ S=C(N(C)C)SC(=S)N(C)C,inactive
743
+ BrC(C(=O)NC(=O)N)(CC)CC,inactive
744
+ CCN(CC)C(=O)C1=CC=CC(C)=C1,inactive
745
+ [O-][N+]1=CC=CC=C1C=C,inactive
746
+ O=S1(=O)CC=CC1,inactive
747
+ [S-]C1=NC(C=CC=C2)=C2S1.[S-]C3=NC(C=CC=C4)=C4S3.[Zn+2],inactive
748
+ CC(C)=C,inactive
749
+ [Cl-].OC[P+](CO)(CO)CO,inactive
750
+ [Cl-].[Ba+2].[Cl-].O.O,inactive
751
+ [Be+2].O=S(=O)([O-])[O-],inactive
752
+ [Na+].[As](=O)[O-],inactive
753
+ C1(=CC=C2C(=C1)N(C(\N=C/2C3=CC=CC=C3)=O)C(C)C)C,inactive
754
+ [Fe+3].O=C([O-])CC(O)(CC(=O)[O-])C([O-])=O.O.O.O.O,inactive
755
+ [As]21O[As]3O[As](O1)O[As](O2)O3,inactive
756
+ O[C@@H]2C/C(C(CC2)=C)=C/C=C3/[C@@]1([H])[C@@](CCC3)(C)[C@]([C@H](C)/C=C/[C@H](C)C(C)C)([H])CC1,inactive
757
+ O=S(=O)(C1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl,inactive
758
+ [Cd+2].[Cd+2].[Cd+2].[O-]S(=O)(=O)[O-].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.O.O.O.O.O.O.O.O,inactive
759
+ CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C,inactive
760
+ CN(C)C(C)=O,inactive
761
+ [Hg+].[Cl-],inactive
762
+ [Na+].[Na+].S=C(NCCNC(=S)[S-])[S-],inactive
763
+ [Na+].[Na+].OC(=O)[C@]5(C)C[C@H]6/C7=C/C(=O)[C@H]4[C@@](C)(CC[C@@H]3[C@]4(C)CC[C@H](OC2O[C@H](C([O-])=O)[C@@H](O)[C@H](O)[C@H]2O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C3(C)C)[C@]7(C)CC[C@@]6(C)CC5,inactive
764
+ N(C)(C)C([S-])=S.[Fe+3].[S-]C(=S)N(C)C.[S-]C(=S)N(C)C,inactive
765
+ [H][N+]([H])([H])[H].[Cl-],inactive
766
+ C=CC1=CC=C(C=C1)C,inactive
767
+ [Mn+2].[S-]C(=S)NCCNC(=S)[S-],inactive
768
+ [K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O,inactive
769
+ C1=CC(=CC=C1NNC(CC[C@@H](C(O)=O)N)=O)CO,inactive
770
+ C=CCCl,inactive
771
+ C1(=C(C=CC=C1)C(OCCCC)=O)C(OCC2=CC=CC=C2)=O,inactive
772
+ O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C,inactive
773
+ C1(=C(C=CC(=C1)N(CCO)CCO)NCCO)[N+]([O-])=O,inactive
774
+ NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl,inactive
775
+ C=CCN=C=S,inactive
776
+ C/C=C/C1=CC2=C(C=C1)OCO2,inactive
777
+ C[N+](CCC(C1=CC=C(C=C1)Cl)C2=NC=CC=C2)C.C(\C(=C(/C(=O)[O-])[H])[H])(=O)O,inactive
778
+ [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
779
+ C=CC=O,inactive
780
+ O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,inactive
781
+ N1=CC=CC2=CC=CC(=C12)O[Cu]OC3=CC=CC4=CC=CN=C34,inactive
782
+ ON=C1C=CC(=NO)C=C1,inactive
783
+ C1(=C2C(=CC=C1N)C=CC=C2)S(=O)(O)=O,inactive
784
+ C1(=C(C=CC=C1N)N).[H]Cl.[H]Cl,inactive
785
+ C1(=C(C=CC(=C1)NC(N(CC)CC)=O)OCC(CNC(C)(C)C)O)C(C)=O,inactive
786
+ OCCNC1=C(OCCO)C=C([N+]([O-])=O)C=C1,inactive
787
+ ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl,inactive
788
+ C1(SC2=C(C(=CC(=C2)Cl)Cl)[O-])(=C(C(=CC(=C1)Cl)Cl)[O-]).[Na+].[Na+],inactive
789
+ O=[N],inactive
790
+ C1(/N=N/C2=CC=CC=C2)=CC=CC=C1,inactive
791
+ C(=O)(/C=C/C)OC1=C(C(CCCCCC)C)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O,inactive
792
+ O=C1NCCN1,inactive
793
+ C([O-])(C)=O.[O-]C(C)=O.[Ni+2],inactive
794
+ C(N)(N)=O,inactive
795
+ C(C1=CC=C(C=C1)O)(=O)OCCCC,inactive
796
+ C(C(=O)[O-])(O[Ti](OC(C(=O)[O-])=O)=O)=O.[K+].[K+],inactive
797
+ 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],inactive
798
+ C([N+](C)(C)C)CO.[Cl-],inactive
799
+ 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=CC=C5.[Na+],inactive
800
+ 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+],inactive
801
+ 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+],inactive
802
+ C(CCOCCl)COCCl,inactive
803
+ C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C,inactive
804
+ S=C(NC1CCCCC1)NC1CCCCC1,inactive
805
+ C[As](=O)(C)O,inactive
806
+ C(NC)CC(OC1=CC=C(C=C1)C(F)(F)F)C2=CC=CC=C2.[H]Cl,inactive
807
+ ClC1=NC(=NC(=N1)NC(C)C)NC(C)C,inactive
808
+ O=C(C)OC/C=C(C)/CC/C=C(C)/C,inactive
809
+ C(CCCCCOCCl)OCCl,inactive
810
+ O=C(/C=C/C6=CC=C(O)C(OC)=C6)O[C@@H]4C(C)(C)[C@@]5([H])[C@]1(CC4)[C@]3([C@](CC5)([H])[C@]2(C)CC[C@@]([C@H](C)CC/C=C(C)\C)([H])[C@](C)2CC3)C1,inactive
811
+ C(CC(=O)O)(CC(=O)O)(C(=O)O)O.C(=C(/Cl)C1=CC=CC=C1)(/C2=CC=C(C=C2)OCCN(CC)CC)C3=CC=CC=C3,inactive
812
+ N1C(=NC2=C1C=CC=C2)C3=CSC=N3,inactive
813
+ N1(C2C(SC3=C1C=CC=C3)=CC=CC=2)CC(N(C)C)C.[H]Cl,inactive
814
+ NC(=S)NC1=C2C(=CC=C1)C=CC=C2,inactive
815
+ O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O,inactive
816
+ NC(=O)C1=C(C=CC=C1)C(=O)N,inactive
817
+ N#CC(C1=CC=CC=C1)C2=CC=CC=C2,inactive
818
+ C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4,inactive
819
+ NC1=NC(=NC(=N1)N)C2=CC=CC=C2,inactive
820
+ N1=C(SSC2=NC3=C(C=CC=C3)S2)SC4=C1C=CC=C4,inactive
821
+ N1=C(SC2=C1C=CC=C2)SN3CCOCC3,inactive
822
+ NC(=S)N,inactive
823
+ NC(=O)CCCCC(=O)N,inactive
824
+ NC(=S)NNC(=S)N,inactive
825
+ C1=C(C=CC=C1)C2=CC=CC=C2,inactive
826
+ NC(=S)NC1=CC=CC=C1,inactive
827
+ NC(=O)CC1=C2C(=CC=C1)C=CC=C2,inactive
828
+ NC(=O)C1=NC=CN=C1,inactive
829
+ NC(=O)OC,inactive
830
+ CC2=CC1=CC=CC=C1C=C2,inactive
831
+ NC(=O)C1=CC=NC=C1,inactive
832
+ OC(=O)C1=CC=C(C=C1)NN,inactive
833
+ CP(=O)(OC)OC,inactive
834
+ COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,inactive
835
+ N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3,inactive
836
+ FC(C(OC(F)F)Cl)(F)F,inactive
837
+ FC(C(F)Cl)(OC(F)F)F,inactive
838
+ OC(C)C,inactive
839
+ COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,inactive
840
+ COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3,inactive
841
+ O.[Na+].O.O.CCN(CC)C([S-])=S,inactive
842
+ COC1=CC(=C(C=C1)N)C,inactive
843
+ O=C1C2=CC3=C(C=C2N(C=C1C(=O)O)CC)OCO3,inactive
844
+ CC(=C)[C@@H]1CCC(=CC1)C,inactive
845
+ S=C(N(C)C)SSC(=S)N(C)C,inactive
846
+ N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O,inactive
847
+ O=S(=O)([O-])[O-].[V+2]=O,inactive
848
+ FC(F)Cl,inactive
849
+ FC(F)(Cl)Cl,inactive
850
+ N(C([S-])=S)(CC)CC.[S-]C(N(CC)CC)=S.[Cd+2],inactive
851
+ N(=C(C=1)C)N(C(C)C)C=1OC(=O)N(C)C,inactive
852
+ CC1=CC=CC=C1,inactive
853
+ S=C([S-])N(CCCC)CCCC.[S-]C(N(CCCC)CCCC)=S.[Zn+2],inactive
854
+ 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,inactive
855
+ O=C(/C=C(C(C1=CC=C(C=C1)OC)=O)/Br)[O-].[Na+],inactive
856
+ 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
857
+ O[As](O)(C)=O,inactive
858
+ OC1=CC=C(C=C1)OCC2=CC=CC=C2,inactive
859
+ C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC,inactive
860
+ O=C1c2c(O)cc(C)cc2C(=O)c3cc(O)cc(O)c13,inactive
861
+ C12C(C3C(CC1C3)NC(N(C)C)=O)CCC2,inactive
862
+ CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,inactive
863
+ FC(Cl)(Cl)Cl,inactive
864
+ O[C@H]([C@@H]2O)[C@@H](O[C@@H]2CO)N1C(N=CN=C3NC)=C3N=C1,inactive
865
+ O[C@@H]1C(=O)C(\C)=C/[C@H]2O[C@@H]4[C@H](O)C[C@](C)([C@@]12CO)[C@@]34CO3,inactive
866
+ C([N+](C)(C)C)CCl.[Cl-],inactive
867
+ O[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O,inactive
868
+ O[C@H]1[C@@H](NC(CO)CO)C[C@](O)(CO)[C@@H](O)[C@@H]1O,inactive
869
+ NC1=CC=C(C=C1)Cl,inactive
870
+ O=C1N(C2=CC=CC=C2)N=C(C1)C,inactive
871
+ O[C@@H]8[C@@H](O)[C@@H]1O[C@H](CO)[C@H]8O[C@H]7O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O1)[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O)[C,inactive
872
+ .[Na+].[Cl-],inactive
873
+ OC(=O)CCCC\C=C(\c1cccnc1)c2ccccc2,inactive
874
+ C1=CC=C5C(=C1)N(CC2=CC=C(F)C=C2)C(NC4CCN(CCC3=CC=C(OC)C=C3)CC4)=N5,inactive
875
+ O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,inactive
876
+ NC1(=CC=C(C=C1)NC2=CC=CC=C2).[H]Cl,inactive
877
+ NC1=NC(=NC(=N1)N)N,inactive
878
+ NC1=CC(=CC=C1)N,inactive
879
+ 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,inactive
880
+ S=C(S[Pb]SC(N(C)C)=S)N(C)C,inactive
881
+ NC(C(=O)O)CCSC,inactive
882
+ Cl.CC3CCCC(C)N3CCCC(O)(c1ccccc1)c2ccccn2,inactive
883
+ C1(C(NCC2CCCCN2)=O)=C(C=CC(=C1)OCC(F)(F)F)OCC(F)(F)F.CC(=O)O,inactive
884
+ Cl.O=C(c2cn(C)c1ccccc12)[C@H]3CC=4N\C=N/C=4CC3,inactive
885
+ O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C,inactive
886
+ Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O,inactive
887
+ 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,inactive
888
+ Nc1cc(Cl)c(N)cc1.OS(O)(=O)=O,inactive
889
+ ClC1=NC(=NC(=N1)NCC)NCC,inactive
890
+ OC(=O)CC[C@@H](C)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]2[C@H]3[C@H](O)C[C@@H]1C[C@H](O)CC[C@@]12C,inactive
891
+ OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],inactive
892
+ O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,inactive
893
+ 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,inactive
894
+ O=C1C[C@H](C\C=C1\C)C(C)=C,inactive
895
+ Cl/C2=C(\Cl)C3(Cl)C1C(Cl)OC(Cl)C1C2(Cl)C3(Cl)Cl,inactive
896
+ Cl[Mg]Cl.O.O.O.O.O.O,inactive
897
+ NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O,inactive
898
+ C13CC(C4C3O4)C2C1C5C(O5)C2,inactive
899
+ Cl\C2=C(/Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl,inactive
900
+ O=[Ti]=O,inactive
901
+ 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,inactive
902
+ Cl.Cl.Cl.Cc1ccc(cn1)C\C2=C\N/C(=N\C2=O)NCCSCc3ccc(CN(C)C)o3,inactive
903
+ O=CC=C(CCC=C(C)C)C,inactive
904
+ Cl[C@@H]1[C@H](OCCO1)Cl,inactive
905
+ 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,inactive
906
+ ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl,inactive
907
+ O=C(CCCCCCCC/C=C/C(CCCCCC)=O)OC,inactive
908
+ 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,inactive
909
+ ClC1(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
910
+ C(O)(=O)[O-].[Na+],inactive
911
+ O=C(O)CC[C@H](N)C(O)=O,inactive
912
+ ClC([N+](=O)[O-])(Cl)Cl,inactive
913
+ C1=CC=C(C(O)C)C=C1,inactive
914
+ ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
915
+ 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],inactive
916
+ CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)O,inactive
917
+ OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,inactive
918
+ CC1CC(OC(O1)C)OC(=O)C,inactive
919
+ OC(=O)CC1=CNC2=C1C=CC=C2,inactive
920
+ ClC1=C(C=C(C=C1)Cl)OC(C(=O)O)C,inactive
921
+ O=N(=O)c1ccc(C)cc1,inactive
922
+ CC1=CC=CC=C1OCC(O)CNCCN2/C=C(/C)C(=O)NC2=O.[H]Cl,inactive
923
+ N1C2=C(C=CC=C2)N=N1,inactive
924
+ CC2(C)OC1(C)CCC2CC1,inactive
925
+ 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,inactive
926
+ ClC1=C(C=CC(=C1)Cl)OS(=O)(=O)C2=CC=CC=C2,inactive
927
+ CCOP(=O)(C[CH]1CO1)OCC,inactive
928
+ Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,inactive
929
+ Cl.Cl.[O-][N+](=O)c1cccc(c1)C/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)OCCN3CCN(CC3)C(c4ccccc4)c5ccccc5,inactive
930
+ NC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)N,inactive
931
+ Cl.CC(C)(C)NCC(O)COc1cccc(C)c1C,inactive
932
+ O=C(OCC2=CC=CC(C3=CC=CC=C3)=C2C)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F,inactive
933
+ CCCCCl,inactive
934
+ CCO,inactive
935
+ [O-]S([O-])(=O)=O.S(=O)(=O)([O-])[O-].[Zr+4],inactive
936
+ S=C(S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C)N(C)C,inactive
937
+ O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1,inactive
938
+ CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C,inactive
939
+ ClC1=CC2=C(C=C1)OC3=C(C=CC(=C3)Cl)O2,inactive
940
+ CN(CCC2)[C@@H]2[C@]1=CN=CC=C1.Cl,inactive
941
+ C1(=C2/C(C3=CC(S(=O)(=O)[O-])=CC=C3N2)=O)/C(C4=CC(S(=O)(=O)[O-])=CC=C4N1)=O.[Na+].[Na+],inactive
942
+ [Na+].CN(C)c1ccc(/N=N/S([O-])(=O)=O)cc1,inactive
943
+ O=[N+](C1=CC=C(C=C1)N)[O-],inactive
944
+ ClC1=CC=CC=C1,inactive
945
+ Clc1c([N+]([O-])=O)c(Cl)c(Cl)c(OC)c1Cl,inactive
946
+ ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl,inactive
947
+ ClC1=NC(=NC(=N1)NC(C)C)NCC,inactive
948
+ CN(C=O)C,inactive
949
+ OC1=CC=CC=C1,inactive
950
+ N12([C@@H]([C@@H](C1=O)NC(COC3=CC=CC=C3)=O)SC([C@@H]2C(=O)[O-])(C)C).[K+],inactive
951
+ CN1C2=CC=C(C=C2C(=NC(C1=O)O)C3=CC=CC=C3)Cl,inactive
952
+ CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3,inactive
953
+ OC1=CC(C2=NC(N(C(C)C)C3=C2C=CC(C)=C3)=O)=CC=C1,inactive
954
+ ClCC1CO1,inactive
955
+ [O-][N+](OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O)=O,inactive
956
+ CN(C)[C@@H]2/C=C\CC[C@@]2(c1ccccc1)C(=O)OCC.OC(=O)\C=C\C(O)=O,inactive
957
+ S(NNC(N)=S)(=O)(=O)C1=CC=CC=C1,inactive
958
+ ClC1=C(C=CC(=C1)Cl)OCC(=O)O,inactive
959
+ C1(CCCCC1)N.[H]Cl,inactive
960
+ ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O,inactive
961
+ ClC1=CC(=CC=C1OCC(=O)OC(C)C)Cl,inactive
962
+ 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+],inactive
963
+ ClC1=C(C=CC(=C1)Cl)OCC(=O)OCCCC,inactive
964
+ Cl[O-].[Na+],inactive
965
+ ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N,inactive
966
+ [Na+].O=C([O-])[C@@H](N)CCC(O)=O,inactive
967
+ ClC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],inactive
968
+ ClC1=C(C=C(C(=C1)Cl)Cl)OC(C(=O)O)C,inactive
969
+ ClC1=CC(=C(C=C1C2=C(C=C(C(=C2)Cl)N)Cl)Cl)N,inactive
970
+ O=C(C(=C)C)OC,inactive
971
+ C(CO)O,inactive
972
+ 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,inactive
973
+ O[C@@H]1C2[C@@]34C5=C(C=CC(=C5O2)OC)CC(C3C=C1)N(C)CC4,inactive
974
+ ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl,inactive
975
+ ClC1=C(C=CC(=C1)N)C,inactive
976
+ CC1=CC(=O)NC(=S)N1,inactive
977
+ ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N,inactive
978
+ ClC1=C(Cl)C=CC([C@H]2C3=C(C=CC=C3)[C@@H](NC)CC2)=C1.Cl,inactive