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 +1,829 @@
1
+ STRUCTURE_SMILES,ActivityOutcome_CPDBAS_Mutagenicity
2
+ CN(C1=CC=C(C=C1)/N=N/C2=CC(=CC=C2)C)C,active
3
+ N1C2=C(C=CC=C2)N=N1,active
4
+ CN(C)N,active
5
+ O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-],active
6
+ C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N,active
7
+ N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,active
8
+ N1=C(SSC2=NC3=C(C=CC=C3)S2)SC4=C1C=CC=C4,active
9
+ N1C(=NC2=C1C=CC=C2)C3=CSC=N3,active
10
+ [O-][N+](C1=CC(C(OC)=CC=C4)=C4C2=C1C(C([O-])=O)=CC3=C2OCO3)=O.[Na+],active
11
+ O=C(NC3=CC2=C(C=C3)C1=CC=C(NC(C)=O)C=C1C2)C,active
12
+ NC(=S)NC1=C2C(=CC=C1)C=CC=C2,active
13
+ NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12,active
14
+ Nc(c(ccc1)C)c1C,active
15
+ CC1=CC2=CC=CN=C2C=C1,active
16
+ NC(=O)CC1=C2C(=CC=C1)C=CC=C2,active
17
+ 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
18
+ NC(=O)N(CC)N=O,active
19
+ O=C1C(O)=COC(CO)=C1,active
20
+ N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2,active
21
+ N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3,active
22
+ CS(=O)(=O)OC,active
23
+ O=C(N)C1=C(N=CN1)/N=N/N(C)C,active
24
+ N(NC)C.[H]Cl.[H]Cl,active
25
+ COC1=CC(=C(C=C1)N)C,active
26
+ IC(I)I,active
27
+ N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,active
28
+ O=C(OCC)CBr,active
29
+ N=C(N(CCC)N=O)N[N+](=O)[O-],active
30
+ N1(C(=CN=C1C)[N+](=O)[O-])CCO,active
31
+ N=C(N(N=O)C)N[N+](=O)[O-],active
32
+ O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],active
33
+ N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,active
34
+ N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,active
35
+ N#CN(CC)N=O,active
36
+ ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N,active
37
+ S=C1NCCN1,active
38
+ NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,active
39
+ O=NN(C(=O)N)CCC,active
40
+ Nc1cc(Cl)c(N)cc1.OS(O)(=O)=O,active
41
+ NC1=CC=C3C(N=C2C=C(C=CC2=C3)N)=C1.NC4=CC=C6C(N=C5C=C(C=CC5=C6)N)=C4.Cl.Cl.O,active
42
+ NC1=CC2=C(C=CC=C2)C=C1,active
43
+ NC1=CC=CC2=C1C=CC=C2,active
44
+ O(CC1(C)C)C1=O,active
45
+ O=C(OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC,active
46
+ O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,active
47
+ CCN(CC)N=O,active
48
+ NNC1=CC=CC=C1,active
49
+ NN,active
50
+ 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],active
51
+ NNC1=CC=CC=C1.[H]Cl,active
52
+ NC1=CC=C(C2=CC=C(N)C=C2)C=C1,active
53
+ NC1=C(C=CC(=C1)N)Cl,active
54
+ NC1=C(C=CC(=C1)N)C,active
55
+ NC1=C2C(=CC=C1)C(=CC=C2)N,active
56
+ NC1=C(C=CC(=C1)NC(=O)C)OCC,active
57
+ NC1=C(C=C(C=C1)N)[N+](=O)[O-],active
58
+ O=[O+1][O-1],active
59
+ C1(NC(CN1N=O)=O)=O,active
60
+ NC1=C(C=C(C=C1Cl)N)Cl,active
61
+ NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,active
62
+ NC1=CC=C(C=C1)N,active
63
+ CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,active
64
+ NC1=CC=C(C=C1OC)/N=N/C2=CC=CC=C2,active
65
+ NC1=CC(=CC=C1)N,active
66
+ NC(=O)OCC,active
67
+ NC1=CC=C(C=C1)C2=CC=CC=C2,active
68
+ NC1=NC(=NC(=N1)C2=CC=C(O2)[N+]([O-])=O)N,active
69
+ C=CCCl,active
70
+ C12C(=CC=CC=1NCCN)C=CC=C2.[H]Cl.[H]Cl,active
71
+ O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,active
72
+ CC(=O)NC1=CC=C(C=C1)OCC,active
73
+ CC([N+](=O)[O-])C,active
74
+ NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C.[H]Cl,active
75
+ Cl\C=C\CCl,active
76
+ ClC([N+](=O)[O-])(Cl)Cl,active
77
+ O=CCCl,active
78
+ C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl,active
79
+ C\C(C)=C/Cl,active
80
+ CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,active
81
+ ClC(Cl)Br,active
82
+ CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,active
83
+ ClC(C(C1=CC=C(C=C1)CC)C2=CC=C(C=C2)CC)Cl,active
84
+ ClC(C1=CC=CC=C1)(Cl)Cl,active
85
+ ClC(C(O)O)(Cl)Cl,active
86
+ O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],active
87
+ C1CN1,active
88
+ ClCCOCCCl,active
89
+ CCC1CO1,active
90
+ CC1CC(OC(O1)C)OC(=O)C,active
91
+ CC1=CC=CC2=CC=CN=C12,active
92
+ CC1CO1,active
93
+ CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N),active
94
+ C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O,active
95
+ NC1C=CC2=C(N=1)NC3=CC=CC=C23,active
96
+ CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,active
97
+ NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,active
98
+ C1=CC=C2C(=C1)NC(NC2=O)C3=CC=C(S3)[N+]([O-])=O,active
99
+ N(C1=CC=CC=C1)NC2=CC=CC=C2,active
100
+ CCCCCN(N=O)C(=N)N[N+]([O-])=O,active
101
+ COC1=C(C=CC=C1)[N+](=O)[O-],active
102
+ ClCCN(CCCl)[P]1(=O)NCCCO1,active
103
+ ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,active
104
+ CN(C(=O)N)N=O,active
105
+ C1(C2=C(C=CC=C2)N)(=CC=CC=C1).[H]Cl,active
106
+ ClCCCl,active
107
+ O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl,active
108
+ CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
109
+ ClCCl,active
110
+ CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,active
111
+ O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3,active
112
+ COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,active
113
+ CNN,active
114
+ CN(C1=CC=C(C=C1)/N=N/C2=CC=CC=C2)C,active
115
+ N1C(N(CC(C1=O)C)N=O)=O,active
116
+ CN(N=O)C,active
117
+ CN(CC)N=O,active
118
+ O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,active
119
+ ClC1=C(C=CC=C1)[N+](=O)[O-],active
120
+ ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],active
121
+ ClC1=CC(C2=CC(Cl)=C(N)C=C2)=CC=C1N.Cl.Cl,active
122
+ ClC1=CC(=C(C=C1C2=C(C=C(C(=C2)Cl)N)Cl)Cl)N,active
123
+ O=NN(CCCC)CCCC,active
124
+ ClC1(=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N).[H]Cl.[H]Cl,active
125
+ CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2,active
126
+ O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C,active
127
+ C1(=CC(=CC=C1N)N).[H]Cl.[H]Cl,active
128
+ O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],active
129
+ ClCC(Cl)CCl,active
130
+ ClCC(=O)C1=CC=C(NC(=O)C)C=C1,active
131
+ C1CO1,active
132
+ NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O,active
133
+ S=C1NC=NC2=C1N=CN2,active
134
+ ClC1=CC=CC=C1C=C(C#N)C#N,active
135
+ BrC(Br)Br,active
136
+ O1C2C1CCC(C2)C1CO1,active
137
+ O1C(=CC=C1[N+](=O)[O-])/C(=N/O)N,active
138
+ ClC/C=C/CCl,active
139
+ S=P(N1CC1)(N1CC1)N1CC1,active
140
+ O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,active
141
+ O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,active
142
+ O=S1(=O)CCCO1,active
143
+ C1C(OC(O1)C(C)I)CO,active
144
+ OC(CO)CCl,active
145
+ O=NN1CCC1,active
146
+ NC1=CC(=CC=C1OC)C,active
147
+ OC(COC(C)(C)C)C,active
148
+ O=[N+](C1=CC2=CC=CN=C2C=C1)[O-],active
149
+ OC(=O)C1=CC=C(C=C1)[N+](=O)[O-],active
150
+ C1(=C(C=C(N)C=C1)[N+](=O)[O-])NCCO,active
151
+ OC(C(Cl)(Cl)Cl)P(=O)(OC)OC,active
152
+ O=P(OC=C(Cl)Cl)(OC)OC,active
153
+ O=NN(CCN1)CC1,active
154
+ O=NN(CCCCCC1)CCCCCC1,active
155
+ O=NN1CCC(=O)NC1=O,active
156
+ O=NN(CCN1N=O)CCC1,active
157
+ O=C(O[C@@H]1CCN2[C@@]([H])1C3=CC2)\C(C[C@@H](C)[C@](O)(CO)C(OC3)=O)=C([H])/C,active
158
+ O=N[O-].[Na+],active
159
+ O=NN(CCC)CCC,active
160
+ O=NN(CC=C1)CC1,active
161
+ C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,active
162
+ [O-][N+](C2=CC=C(O2)C1=CSC(NN(C)C)=N1)=O,active
163
+ O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,active
164
+ O=NN1CCCC1,active
165
+ O=P(OC(=C(C(=O)N(CC)CC)Cl)C)(OC)OC,active
166
+ O=NN1CCN(N=O)CC1,active
167
+ O=NN1CCCCCC1,active
168
+ S=P(SCC(=O)NC)(OC)OC,active
169
+ OS(=O)(=O)O.NN,active
170
+ ON=C1C=CC(=NO)C=C1,active
171
+ 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+],active
172
+ O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,active
173
+ OCCNC1=C(OCCO)C=C([N+]([O-])=O)C=C1,active
174
+ OCC1CO1,active
175
+ OCCOCCOCCO,active
176
+ OCCNC2=C1C=CC=CC1=NC(C3=CC=C([N+]([O-])=O)S3)=N2,active
177
+ C[N+](=NC)[O-],active
178
+ S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC,active
179
+ O=C1OC2=C(C=CC=C2)C=C1,active
180
+ C(C1C=CC=CC=1)(=O)N(N=O)C,active
181
+ ClCC1CO1,active
182
+ S=C(N(C)C)SSC(=S)N(C)C,active
183
+ NC1=CC=C(C=C1)Cl,active
184
+ C1=CC=CC(=N1)N(N=O)C,active
185
+ C=CBr,active
186
+ OC1=CC(=CC=C1O)CCN.[H]Cl,active
187
+ OC1=C(C=CC=C1)C2=CC=CC=C2,active
188
+ O=C(C1=CCCN(N=O)C1)OC,active
189
+ CN(C)/N=N/C1=CC=CC=C1,active
190
+ C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
191
+ OC1=C(C([O-])=O)C=C(N=NC2=CC=C(C3=CC=C(N=NC4=C([O-])C(/N=N/C(C=C(S([O-])(=O)=O)C=C5)=C5[O-])=CC=C4O)C=C3)C=C2)C=C1.[Na+].[Na+].[Cu+2],active
192
+ OC1=C(C=C(C=C1)N)[N+](=O)[O-],active
193
+ OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,active
194
+ 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,active
195
+ N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O,active
196
+ OCC(CO)(CBr)CBr,active
197
+ 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,active
198
+ OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2,active
199
+ OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,active
200
+ 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,active
201
+ ClCCN[P]1(=O)OCCCN1CCCl,active
202
+ [Ca+2].[N-2]C#N,active
203
+ O=C(N(CCO)N=O)N,active
204
+ O=CCCCC=O,active
205
+ NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,active
206
+ O=C(C1=CC=NC=C1)NN,active
207
+ CCOC(=O)N(C)N=O,active
208
+ O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H],active
209
+ ClC1=C(C=C(C=C1C(=O)O)Cl)N,active
210
+ O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],active
211
+ O=C(N(CC)N=O)OCC,active
212
+ O=C(N(C)C)Cl,active
213
+ O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,active
214
+ O=C(N(CCCCCC)N=O)N,active
215
+ [O-][N+](C1=CN=C(NC(NCC)=O)S1)=O,active
216
+ ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,active
217
+ O=[N+]([O-])C1=CC=C(O1)/C=N/N2C(N(CCO)CC2)=O,active
218
+ [NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,active
219
+ O=C(/C=C(C(C1=CC=C(C=C1)OC)=O)/Br)[O-].[Na+],active
220
+ O=[N+](C1=CC(=C(C=C1)N)N)[O-],active
221
+ NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,active
222
+ O=[N+](C1=CC(=C(C=C1)O)N)[O-],active
223
+ O=[N+](C1=CC(=C(C=C1)N)O)[O-],active
224
+ O=[N+](C1=C2C(=CC=C1)C=CC=C2)[O-],active
225
+ O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O,active
226
+ O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-],active
227
+ O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-],active
228
+ O=[N+](C1=CC=CC2=CC=CN=C12)[O-],active
229
+ CCBr,active
230
+ N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,active
231
+ O=[N+](C1=CN=C(S1)N)[O-],active
232
+ O=[N+](C1=CC=C(C=C1)Cl)[O-],active
233
+ O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N,active
234
+ O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],active
235
+ O=[N+](C1=CC=C(C=C1)N)[O-],active
236
+ O=CC1CO1,active
237
+ C1(CN(N=O)CC(O1)C)C,active
238
+ C=CC=C,active
239
+ O=C1c2c(O)cc(C)cc2C(=O)c3cc(O)cc(O)c13,active
240
+ O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC,active
241
+ O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O,active
242
+ O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O,active
243
+ ClCC1=CC=CC=C1,active
244
+ S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC,active
245
+ N#CN(C)N=O,active
246
+ O=CC1=CC=CO1,active
247
+ O=CC(\Cl)=C(\Cl)C(O)=O,active
248
+ O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl,active
249
+ O=C1CCO1,active
250
+ O=C1N(C2=CC=CC=C2)N(C(=C1N(C)C)C)C,active
251
+ OC(=O)CC[N+](=O)[O-],active
252
+ O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N,active
253
+ O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O,active
254
+ O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC,active
255
+ C1(C=CC=CN=1)CCl.Cl,active
256
+ O=C(OC[C@@H](C(=O)O)N)C=[N+]=[N-],active
257
+ NC1=C(C=CC(=C1)Cl)N,active
258
+ N(CCCCO)(CCCC)N=O,active
259
+ NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,active
260
+ OC1=CC=CC2=CC=CN=C12,active
261
+ O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N,active
262
+ O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl,active
263
+ O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,active
264
+ O=C(C)NCC1=NC(=NO1)C2=CC=C(O2)[N+]([O-])=O,active
265
+ O=C=NC1=CC(N=C=O)=CC=C1C,active
266
+ N=C(N(CCCC)N=O)N[N+](=O)[O-],active
267
+ O=C(N(CCCC)N=O)N,active
268
+ ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N,active
269
+ S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2],active
270
+ O=NN(CCO)CCO,active
271
+ C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl,active
272
+ O=[N+](C1=CC(=C(C=C1)C)N)[O-],active
273
+ CC(C)CN(N=O)C(=N)N[N+]([O-])=O,active
274
+ OCCBr,active
275
+ CC(Cl)CCl,active
276
+ CC(C)OC1=CC=CC=C1OC(=O)N(C)N=O,active
277
+ 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,active
278
+ C1(CN(CC(N1N=O)C)N=O)C,active
279
+ CC(CON=O)C,active
280
+ [O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,active
281
+ ClCCN(C)CCCl,active
282
+ C1(CCN(C1)N=O)O,active
283
+ C=C(F)F,active
284
+ [O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,active
285
+ [O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,active
286
+ C=C(Cl)Cl,active
287
+ O=[N+](C1=CC(=C(C=C1)OC)N)[O-],active
288
+ C=CC=O,active
289
+ CCCl,active
290
+ C=CC#N,active
291
+ C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,active
292
+ C1(C(=CC=C(C=1)C)N)C.[H]Cl,active
293
+ C1(=CC=CN=C1)CCl.[H]Cl,active
294
+ [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,active
295
+ C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl,active
296
+ C13=C(C=CC=C3)NC2=CN=CC=C12,active
297
+ [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,active
298
+ [O-][N+](=O)C1=CC=CC(=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)/N=N/C4=CC(=CC=C4OC)[N+]([O-])=O,active
299
+ C1C(C2=CC=CC=C2)O1,active
300
+ C1=CC=CC(=C1)CCN(C)N=O,active
301
+ CC(Cl)(Cl)Cl,active
302
+ CC(CCl)OC(C)CCl,active
303
+ 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+],active
304
+ CBr,active
305
+ [Ti+2](C1=CC=CC1)C2(=CC=CC2).[Cl-].[Cl-],active
306
+ C1=CC=C2C(=C1)N=C(N=C2N3CCOCC3)C4=CC=C(S4)[N+]([O-])=O,active
307
+ C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2,active
308
+ Br(=O)(=O)[O-].[K+],active
309
+ O=NN1CCCCCCC1,active
310
+ BrCCBr,active
311
+ C1=C(C=CC=C1OCC2CO2)OCC3CO3,active
312
+ BrC(CCl)CBr,active
313
+ S=C(N(CC)CC)SCC(=C)Cl,active
314
+ O(C1=CC=CC=C1)CC2CO2,active
315
+ CC=C,active
316
+ C1=C2C(=CC=C1NC3=CC=C(C=C3)NC4=CC=C5C(=C4)C=CC=C5)C=CC=C2,active
317
+ [Se]=S,active
318
+ 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+],active
319
+ C1OC1C2CO2,active
320
+ C1=C2C=CC3=CC=CC=C3C2=CC4=CC=C5C(=C14)C=CC=C5,active
321
+ C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,active
322
+ CC1=C2C3=C(C=C4C(=C3CC2)C=CC5=CC=CC=C45)C=C1,active
323
+ CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C,active
324
+ C1(NC(CN1/N=C/C2=CC=C(O2)[N+](=O)[O-])C)=O,active
325
+ O=P(OC)(OC)OC,active
326
+ NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl,active
327
+ OC(=O)C(Cl)Cl,active
328
+ C1(N(C(C)=NC=1)C)[N+](=O)[O-],active
329
+ C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,active
330
+ C1=C(C(=CC(=C1N)C)C)C.[H]Cl,active
331
+ C1(NNC(C)=O)=CC=CC=C1,active
332
+ C1N2CN3CN(C2)CN1C3,active
333
+ O=NN1CCOCC1,active
334
+ [O-][N+](C2=CC=C(O2)C1=CSC=N1)=O,active
335
+ C1=CC(=CC(=C1OCC)[N+]([O-])=O)NC(=O)C,active
336
+ O=[Cr](=O)(O[Cr](=O)(=O)[O-])[O-].[Na+].[Na+],active
337
+ CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,active
338
+ C1(=C(C=CC=C1N)N).[H]Cl.[H]Cl,active
339
+ C1(=C(C=CC=C1)N)OC.[H]Cl,active
340
+ C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,active
341
+ C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl,active
342
+ O=NN(C)CCCCCCCCCCCC,active
343
+ CC(C)N(C(=O)SCC(\Cl)=C\Cl)C(C)C,active
344
+ C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5,active
345
+ 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+],active
346
+ O=NN1CCCCC1,active
347
+ [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,active
348
+ 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+],active
349
+ ClC2(Cl)C1(Cl)C(=C)C(CCl)(CCl)C2(Cl)C(Cl)C1Cl,active
350
+ CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C,active
351
+ C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC,active
352
+ [H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,active
353
+ C1(/N=N/C2=CC=CC=C2)=CC=CC=C1,active
354
+ 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
355
+ O=NN1CCSCC1,active
356
+ C1(=C(C=CC(=C1)N(CCO)CCO)NCCO)[N+]([O-])=O,active
357
+ C1(=CC=CC=C1)CCNN.S(O)(O)(=O)=O,active
358
+ O=[N+](C1=CC2=C(C=C1)NC=N2)[O-],active
359
+ O(S(=O)(=O)C)CCCCOS(=O)(C)=O,active
360
+ OC(C)CCl,active
361
+ [C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,active
362
+ C=CCOCC1CO1,active
363
+ O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,active
364
+ CC1=C2C=CC=CC2=C(C3=CC=C4C(=C13)C=CC=C4)C,active
365
+ CC1=CC(=C(C=C1C)N)C,active
366
+ C=O,active
367
+ C=CF,active
368
+ C1(=CC=C(N)C=C1)C.[H]Cl,active
369
+ C1(=CC=C(N)C=C1)OC.[H]Cl,active
370
+ [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,active
371
+ C1(C(=CC=C(C=1)C)C)N.[H]Cl,active
372
+ [Na+].[N-]=[N+]=[N-],active
373
+ C1(=CC(=CC=C1N)OC)OC.[H]Cl,active
374
+ [O-][N+](=O)c1ccc2c3ccccc3Cc2c1,active
375
+ C1(=CC=C(Cl)C=C1)N.[H]Cl,active
376
+ 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+],active
377
+ COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,active
378
+ C1(C(=CC=C(C=1)N)O)N.[H]Cl.[H]Cl,active
379
+ S=C(S[Pb]SC(N(C)C)=S)N(C)C,active
380
+ C=CC1=CC=CC=C1,active
381
+ [Na+].CN(C)c1ccc(/N=N/S([O-])(=O)=O)cc1,active
382
+ C1(=NC(=NC(=N1)NC(C)=O)C2=CC=C(O2)[N+](=O)[O-])NC(C)=O,active
383
+ OO,active
384
+ OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,active
385
+ ClC6C4(Cl)C3C1C5C(C3C2OC12)C4(Cl)C(Cl)(Cl)C56Cl,active
386
+ ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,active
387
+ OCCNN,active
388
+ C=CCN(CC=C)N=O,active
389
+ C=CCl,active
390
+ O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O,active
391
+ N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,active
392
+ C=CCN=C=S,active
393
+ [N+].C1(N(N=O)[O-])=CC=CC=C1,active
394
+ C(C1=CC=C(C=C1)O)(=O)OCCCC,inactive
395
+ O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,inactive
396
+ S=C(N(C)C)NC,inactive
397
+ O=C1N(CCC1)C,inactive
398
+ ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl,inactive
399
+ C1(CCCCC1)N.[H]Cl,inactive
400
+ CC(Cl)Cl,inactive
401
+ O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC,inactive
402
+ O=C(C1=CC=CC=C1)OOC(=O)C2=CC=CC=C2,inactive
403
+ O=C2C=1/N=C\NC=1N(C)C(=O)N2C,inactive
404
+ O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,inactive
405
+ O=C1CCCCCN1,inactive
406
+ C(CCl)(F)(F)F,inactive
407
+ ClC1=CC2=C(C=C1)OC3=C(C=CC(=C3)Cl)O2,inactive
408
+ CC(=S)N,inactive
409
+ S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC,inactive
410
+ Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C,inactive
411
+ O=CC=C(CCC=C(C)C)C,inactive
412
+ ClC(Cl)Cl,inactive
413
+ O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,inactive
414
+ NC(=S)C1=CC(=NC=C1)CC,inactive
415
+ OC(=O)C1=CC(=C(C(=C1)O)O)O,inactive
416
+ C=CCC1=CC=C2C(=C1)OCO2,inactive
417
+ O=CC1=CC=CC=C1,inactive
418
+ O=C(O)CC[C@H](N)C(O)=O,inactive
419
+ NC1=C(C=CC=C1)C(=O)O,inactive
420
+ NC(NC1=CC=C(C=C1)OCC)=O,inactive
421
+ O=C/C=C/C1=CC=CC=C1,inactive
422
+ O=C1C(=CNC(=O)N1)F,inactive
423
+ S=C([S-])NCCNC([S-])=S.[Zn+2],inactive
424
+ O=C(OCC)C=C,inactive
425
+ CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl,inactive
426
+ C=CC1CCC=CC1,inactive
427
+ C1(=C(C(OCCCCCCC(C)C)=O)C=CC=C1)C(OCCCCCCC(C)C)=O,inactive
428
+ CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)C,inactive
429
+ O=C(N(C)C)NC1=CC=C(C=C1)Cl,inactive
430
+ O=C(CC(/C=C/C2=CC=C(O)C(OC)=C2)=O)/C=C/C1=CC=C(O)C(OC)=C1,inactive
431
+ O=C(CC(C)C)OCC=C,inactive
432
+ O=C(CCCN(C)N=O)O,inactive
433
+ O=C(NCO)C=C,inactive
434
+ CC1=NC=CN1,inactive
435
+ C=CCO,inactive
436
+ O=C1[N-]S(=O)(=O)C2=CC=CC=C12.[Na+],inactive
437
+ OC1=CC(=CC=C1)O,inactive
438
+ 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
439
+ S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC,inactive
440
+ O=C1CCCCC1,inactive
441
+ C[Hg]Cl,inactive
442
+ O=C1C2=C(N=CN2C)N(C(=O)N1C)C,inactive
443
+ 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
444
+ 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
445
+ O=C1N(C=C)CCC1,inactive
446
+ C(NN)(N)=O.Cl,inactive
447
+ O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,inactive
448
+ O=C1CCCO1,inactive
449
+ C[C@]12[C@@]3(C(OC4[C@@]1(C(C(=O)C(=C4)C)O)CO)[C@@H]([C@@H]2OC(=O)C)O)CO3,inactive
450
+ C[As](=O)(C)O,inactive
451
+ [N+](=O)([O-])c1ccccc1C,inactive
452
+ O=C1C=CC(=O)C=C1,inactive
453
+ O=C1C=CC(=O)NN1,inactive
454
+ O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1,inactive
455
+ N1(C2C(SC3=C1C=CC=C3)=CC=CC=2)CC(N(C)C)C.[H]Cl,inactive
456
+ CC(CC1=CC2=C(C=C1)OCO2)S(=O)CCCCCCCC,inactive
457
+ O=C1C2=C(C=CC=C2)C(=O)O1,inactive
458
+ ClC(CCl)(Cl)Cl,inactive
459
+ O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC,inactive
460
+ CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,inactive
461
+ C=C(Cl)C=C,inactive
462
+ CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3,inactive
463
+ SC1=NC2=C(C=CC=C2)S1,inactive
464
+ O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C,inactive
465
+ OC1=C(C=C(C=C1Cl)Cl)Cl,inactive
466
+ C1=C2C(=CC=C1)C=CC=C2,inactive
467
+ OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O,inactive
468
+ OC1=C(C=CC(=C1)C)O,inactive
469
+ OC1=C(C=CC(=C1)/C=C/C(=O)O)O,inactive
470
+ OC1=C(C=CC=C1)O,inactive
471
+ 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
472
+ Oc1ccc(C[C@](C)(N)C(O)=O)cc1O.OC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1.O.O.O,inactive
473
+ OC1C2=CC(=O)OC2=CCO1,inactive
474
+ OC2=C1[C@@](C=C(C)CC3)([H])[C@]3([H])C(C)(C)OC1=CC(CCCCC)=C2,inactive
475
+ [Na+].[O-]C1=C(C=CC=C1)C2=CC=CC=C2,inactive
476
+ OC1=CC=CC=C1,inactive
477
+ [Na+].C1(=CC=C2C(=C1S([O-])(=O)=O)C=CC=C2)/N=N/C3=C(C=CC4=C3C=CC=C4)O,inactive
478
+ OC1C2=C3C(C(OC4C3=C(C=C(C=4O)O)C(=O)O2)=O)=CC=1O,inactive
479
+ O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O,inactive
480
+ OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
481
+ 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,inactive
482
+ OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl,inactive
483
+ OC1=CC=C(C=C1C(C)(C)C)OC,inactive
484
+ N1C(=NC(=C2C=CC=CC=12)N(CCO)CCO)C3=CC=CS3,inactive
485
+ OC1(=C(O)C(=O)O[C@H]1[C@@H](C[O-])O).[Na+],inactive
486
+ OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO,inactive
487
+ OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-],inactive
488
+ OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,inactive
489
+ OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl,inactive
490
+ O=S(=O)(C1=CC=C(C=C1)C(=O)O)N(CCC)CCC,inactive
491
+ OC1=C(C=C(C=C1)CC=C)OC,inactive
492
+ CC(CNCC(C)O)O,inactive
493
+ [Hg+2].[Cl-].[Cl-],inactive
494
+ OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2,inactive
495
+ [C@@]12(C3=C(C=C(OC)C(=C3)OC)CCN1C[C@H](CC)[C@H](C2)C[C@@]4(C5=C(C=C(OC)C(=C5)OC)CCN4)[H])[H].[H]Cl.[H]Cl,inactive
496
+ S=C(NCC)NCC,inactive
497
+ ClC1=NC(=NC(=N1)NCC)NCC,inactive
498
+ S=C(S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC)N(CC)CC,inactive
499
+ [Cl-].[Ba+2].[Cl-].O.O,inactive
500
+ [Cl-].[Cd+2].[Cl-],inactive
501
+ S=C(NC1CCCCC1)NC1CCCCC1,inactive
502
+ S=C(N(CC)CC)SSC(=S)N(CC)CC,inactive
503
+ .[Na+].[Cl-],inactive
504
+ S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC,inactive
505
+ .[Cl-].[Fe+3].[Cl-].[Cl-],inactive
506
+ .[K+].[Cl-],inactive
507
+ OC(=O)C=C,inactive
508
+ [C@]13([C@@](C(=O)CO)(CC[C@H]1[C@@H]2CCC=4[C@@]([C@H]2[C@H](C3)O)(\C=C/C(C=4)=O)C)O)C,inactive
509
+ [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
510
+ S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC,inactive
511
+ OCC(O)CO,inactive
512
+ C(N)(N)=O,inactive
513
+ C(CO)O,inactive
514
+ OCC1=CC=CC=C1,inactive
515
+ [Na+].[F-],inactive
516
+ OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,inactive
517
+ [K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O,inactive
518
+ Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,inactive
519
+ P(=O)(OC)(OC)N1CCOCC1,inactive
520
+ [Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,inactive
521
+ S(=O)(=O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,inactive
522
+ CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C)C,inactive
523
+ O[As](=O)(C1=CC=C(C=C1)NC(=O)N)O,inactive
524
+ NC(=O)C1=C(C=CC=C1)OCC,inactive
525
+ OCCOCCO,inactive
526
+ BrC(C(=O)NC(=O)N)(CC)CC,inactive
527
+ BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,inactive
528
+ O=P(OCC(CCCC)CC)(OCC(CCCC)CC)OCC(CCCC)CC,inactive
529
+ OC[P+](CO)(CO)CO.[O-]S([O-])(=O)=O.OC[P+](CO)(CO)CO,inactive
530
+ C1([C@H](CNC)O)(=CC(=CC=C1)O).[H]Cl,inactive
531
+ O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N,inactive
532
+ C([N+](C)(C)C)CCl.[Cl-],inactive
533
+ 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
534
+ O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC,inactive
535
+ OC1=C(O)C=C4C(C[C@](COC2=C3C=CC(O)=C2O)([C@@]34[H])O)=C1,inactive
536
+ O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC,inactive
537
+ O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2,inactive
538
+ OC(CC(C1)C)C(C1)C(C)C,inactive
539
+ O=P(OCCCl)(OCCCl)OCCCl,inactive
540
+ O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2,inactive
541
+ 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
542
+ ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N,inactive
543
+ C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl,inactive
544
+ C(=C/C=O)\[O-].[Na+],inactive
545
+ ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-],inactive
546
+ NCCS(O)(=O)=O,inactive
547
+ 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
548
+ O=NN(C1=CC=CC=C1)C2=CC=CC=C2,inactive
549
+ C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl,inactive
550
+ 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
551
+ [H][C@]14[C@@]([C@]3([H])CC[C@@](O)(C#C)[C@](C)3CC4)([H])CCC2=CC(O)=CC=C12,inactive
552
+ FC(C(OC(F)F)Cl)(F)F,inactive
553
+ C1=C(C=CC=C1)C2=CC=CC=C2,inactive
554
+ O=C1NC(=O)NC=C1,inactive
555
+ [O-][N+](=O)CCCC,inactive
556
+ C([O-])(C)=O.[Pb+2].[O-]C(C)=O,inactive
557
+ 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
558
+ C1=CC=C(C(O)C)C=C1,inactive
559
+ Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3,inactive
560
+ OC(=O)CC1=CNC2=C1C=CC=C2,inactive
561
+ OC(=O)CC1=C2C(=CC=C1)C=CC=C2,inactive
562
+ OC(=O)C1=C(C=CC=C1)OC(=O)C,inactive
563
+ OC(=O)C=CC=CC,inactive
564
+ CC1=CC=CC(C=C)=C1,inactive
565
+ [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
566
+ OC(C=C)C1=CC=C2OCOC2=C1,inactive
567
+ OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,inactive
568
+ OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC,inactive
569
+ CC3=CC=C(C=C3)\C(C2=CC=CC=N2)=C/CN1CCCC1.O.Cl,inactive
570
+ OC(=O)CCCCCCCCCCN,inactive
571
+ OC(C)C,inactive
572
+ OC(=O)CN(CC(=O)O)CC(=O)O,inactive
573
+ O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C,inactive
574
+ O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC,inactive
575
+ O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1,inactive
576
+ 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
577
+ O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C,inactive
578
+ 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,inactive
579
+ 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
580
+ CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC,inactive
581
+ 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
582
+ CC=O,inactive
583
+ ClC(=CCl)Cl,inactive
584
+ C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)O,inactive
585
+ O1C2=C(C=CC=C2)OC3=CC=CC=C13,inactive
586
+ CN(CCO)C,inactive
587
+ [Sn+2].[Cl-].[Cl-],inactive
588
+ OB(O)O,inactive
589
+ 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,inactive
590
+ CP(=O)(OC)OC,inactive
591
+ ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12,inactive
592
+ ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,inactive
593
+ O=C1OC(=O)CC1,inactive
594
+ ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,inactive
595
+ ClC1=NC(=NC(=N1)NC(C)C)NCC,inactive
596
+ ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl,inactive
597
+ CC(C)(C)O,inactive
598
+ CC(C)(C)c1cc(O)ccc1O,inactive
599
+ CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,inactive
600
+ CN(C1=CC=CC=C1)C,inactive
601
+ CC(C)C=O,inactive
602
+ ClC2=C(C=CC(Cl)=C2Cl)C1=C(Cl)C(Cl)=CC=C1,inactive
603
+ ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,inactive
604
+ ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,inactive
605
+ ClC1=C(C=CC(=C1)Cl)O,inactive
606
+ ClC1=C(C=CC(=C1)Cl)OCC(=O)O,inactive
607
+ NC(CCSCC)C(=O)O,inactive
608
+ ClC1=C(C=CC(=C1)N)C,inactive
609
+ CCCCOP(=O)(OCCCC)OCCCC,inactive
610
+ 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,inactive
611
+ O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2,inactive
612
+ CCC(CCCC)CO,inactive
613
+ CC(C=NOC(=O)NC)(SC)C,inactive
614
+ ClC1=CC(Cl)=C(/C(OP(=O)(OC)OC)=C/Cl)C=C1Cl,inactive
615
+ ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,inactive
616
+ C12(C(=CC(=C(C=1/N=N/C3=C4C(=C(C=C3)S(=O)(=O)[O-])C=CC=C4)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+].[Na+],inactive
617
+ O=C1C[C@H](C\C=C1\C)C(C)=C,inactive
618
+ ClC1=C(C=CC=C1)Cl,inactive
619
+ CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C,inactive
620
+ O=C1N(C2=CC=CC=C2)N=C(C1)C,inactive
621
+ CN(CCC2)[C@@H]2[C@]1=CN=CC=C1.Cl,inactive
622
+ O=S1(=O)CC=CC1,inactive
623
+ CN(C)P(=O)(N(C)C)N(C)C,inactive
624
+ CN(C=O)C,inactive
625
+ ClC(C(Cl)Cl)Cl,inactive
626
+ CC(=O)N,inactive
627
+ CC(=C)[C@@H]1CCC(=CC1)C,inactive
628
+ C=CCC1=CC=C(C=C1)OC,inactive
629
+ CNNCC1=CC=C(C=C1)C(=O)NC(C)C,inactive
630
+ O=C(CCC(=O)O)NN(C)C,inactive
631
+ NC1=CC=CC=C1,inactive
632
+ CC(=C)C#N,inactive
633
+ CN1N(C2=CC=CC=C2)C(=O)C=C1C,inactive
634
+ CCC1=CC=CC=C1,inactive
635
+ CC(=O)O[Hg]C1=CC=CC=C1,inactive
636
+ 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
637
+ ClCl,inactive
638
+ C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2,inactive
639
+ CC(=O)OCC1=CC=CC=C1,inactive
640
+ CC(=O)OC=C,inactive
641
+ C1CNCCN1,inactive
642
+ ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl,inactive
643
+ [Be+2].O=S(=O)([O-])[O-],inactive
644
+ CC(=C)C=C,inactive
645
+ O=P(OC2=CC=C(C)C=C2)(OC3=CC=C(C)C=C3)OC1=CC=C(C)C=C1,inactive
646
+ ClCOC,inactive
647
+ ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
648
+ OC1=CC=C(C=C1)O,inactive
649
+ CN(C)C(C)=O,inactive
650
+ CC1=C(C2=C(C=CC(=C2)OC)N1C(=O)C3=CC=C(C=C3)Cl)CC(=O)O,inactive
651
+ CCN(CC)C(=O)C1=CC=CC(C)=C1,inactive
652
+ C1(=C(C)C2OC(CCC=2C(=C1OC(=O)C)C)(CCCC(CCCC(CCCC(C)C)C)C)C)C,inactive
653
+ CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,inactive
654
+ CCCCCC,inactive
655
+ CC1=C2C(=CO[C@H]([C@@H]2C)C)C(=C(C1=O)C(=O)O)O,inactive
656
+ CC1=C2C(=CC=C1)C=CC=C2,inactive
657
+ Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,inactive
658
+ Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,inactive
659
+ CCCCCl,inactive
660
+ O=C(C(Cl)Cl)N[C@H](CO)[C@@H](C1=CC=C([N+]([O-])=O)C=C1)O,inactive
661
+ CC1=C(C=CC=C1)S(=O)(=O)N,inactive
662
+ CCO,inactive
663
+ C1=CC=CC=C1,inactive
664
+ 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
665
+ CC1=CC=CC(C)=C1,inactive
666
+ CC1=CC(NC2=C1C=C(C=C2)OCC)(C)C,inactive
667
+ 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
668
+ 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+],inactive
669
+ [O-][N+](OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O)=O,inactive
670
+ CC1=CC=CC=C1,inactive
671
+ NC(=O)CCCCC(=O)N,inactive
672
+ ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O,inactive
673
+ CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC,inactive
674
+ CC(=O)O[Sn](OC(=O)C)(CCCC)CCCC,inactive
675
+ CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC,inactive
676
+ CCCC1=CC2=C(C=C1)OCO2,inactive
677
+ CC2(C)OC1(C)CCC2CC1,inactive
678
+ OC(=O)CCl,inactive
679
+ CC1=CC(=O)NC(=S)N1,inactive
680
+ O=N(=O)c1ccc(C)cc1,inactive
681
+ CC(OC1=CC=C(C=C1)NC2=CC=CC=C2)C,inactive
682
+ ClC(CCl)Cl,inactive
683
+ CC(OC)(C)C,inactive
684
+ ClC(C(Cl)Cl)(Cl)Cl,inactive
685
+ 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,inactive
686
+ C1=CC(=CC=N1)N(N=O)C,inactive
687
+ CC#N,inactive
688
+ C/C=C/C1=CC2=C(C=C1)OCO2,inactive
689
+ ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N,inactive
690
+ Cl\C2=C(/Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl,inactive
691
+ ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
692
+ CC(CO)O,inactive
693
+ OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],inactive
694
+ CC(CN(CC(C)O)CC(C)O)O,inactive
695
+ ClC1(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
696
+ ClC(=C(Cl)Cl)Cl,inactive
697
+ ClC(Br)Br,inactive
698
+ ClC(C(=O)O)(Cl)Cl,inactive
699
+ Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,inactive
700
+ N12([C@@H]([C@@H](C1=O)NC(COC3=CC=CC=C3)=O)SC([C@@H]2C(=O)[O-])(C)C).[K+],inactive
701
+ CC1(C2=CC=CC=C2)C(O1)C(=O)OCC,inactive
702
+ ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
703
+ CC=CC1=CC=C(C=C1)OC,inactive
704
+ ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2,inactive
705
+ ClC(C(Cl)(Cl)Cl)(Cl)Cl,inactive
706
+ NS(C1=C(Cl)C=C(NCC2=CC=CO2)C(C(O)=O)=C1)(=O)=O,inactive
707
+ CC=NO,inactive
708
+ CC=NN(C)C=O,inactive
709
+ ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,inactive
710
+ OCCN(CCO)CCO,inactive
711
+ O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,inactive
712
+ O[C@@H]1C2[C@@]34C5=C(C=CC(=C5O2)OC)CC(C3C=C1)N(C)CC4,inactive
713
+ OC2=C(C)C1=C(C(C)=C2)OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CC1,inactive
714
+ O(C)c1cc(CC=C)ccc1OC,inactive
715
+ O=C1O[C@@H]3CCN2C\C=C(\COC(=O)[C@](C)(O)[C@](C)(O)[C@H]1C)[C@@H]23,inactive
716
+ C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+],inactive
717
+ O[As](=O)(C1=CC(=C(C=C1)O)[N+](=O)[O-])O,inactive
718
+ O=C(COC1=C(Cl)C=C(Cl)C=C1)OCC(CC)CCCC,inactive
719
+ [Cl-].OC[P+](CO)(CO)CO,inactive
720
+ NC(=O)C=C,inactive
721
+ 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,inactive
722
+ 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
723
+ O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,inactive
724
+ C1COS(O1)(=O)=O,inactive
725
+ O=[Mo](=O)=O,inactive
726
+ ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
727
+ NC1=CC=CC=C1[H]Cl,inactive
728
+ NC1=CC(=CC=C1C)Cl,inactive
729
+ NC1=NC(=NC(=N1)N)N,inactive
730
+ N1=CC=CC=C1,inactive
731
+ [Na+].O=C([O-])[C@@H](N)CCC(O)=O,inactive
732
+ C1=C(CO)OC=C1,inactive
733
+ 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,inactive
734
+ C1(CCNC(NC(N)=N)=N)=CC=CC=C1.[H]Cl,inactive
735
+ O.[Na+].O.O.CCN(CC)C([S-])=S,inactive
736
+ OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC,inactive
737
+ C=CC(C1=CC=C(C=C1)OC)O,inactive
738
+ Cl[O-].[Na+],inactive
739
+ C1(N=CNN=1)N,inactive
740
+ NCC(O)=O,inactive
741
+ O=C(C=C)C1=CC=C2C(OCO2)=C1,inactive
742
+ O=C(C1=C(C=CC=C1)C(=O)OCC=C)OCC=C,inactive
743
+ O=C(C1=CC(=C(C(=C1)O)O)O)OCCC,inactive
744
+ O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC,inactive
745
+ O=S(=O)([O-])[O-].O.[Mn+2],inactive
746
+ C1(=C(C=CC=C1)C(OCCCC)=O)C(OCC2=CC=CC=C2)=O,inactive
747
+ 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
748
+ O=C1OC2=C(C=CC=C2)CC1,inactive
749
+ [O-][N+](C)=O,inactive
750
+ C1(=C(C=CC(=C1)Cl)N)C.[H]Cl,inactive
751
+ C1(=C(C=CC(=C1)[C@H](CNC)O)O)O.[H]Cl,inactive
752
+ O=C(C1=CC=C(C=C1)C(=O)OC)OC,inactive
753
+ O=C(C1=CC=CC=C1)CCl,inactive
754
+ O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,inactive
755
+ O=[N+](C1=CC=CC=C1)[O-],inactive
756
+ 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
757
+ OC(=O)C1=CC=CC=C1,inactive
758
+ O=[N+](CC)[O-],inactive
759
+ C1(C(COCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCO)OC(OCCO)CC1OCCO,inactive
760
+ FC(Cl)(Cl)Cl,inactive
761
+ C1(=CC=C(C=C1)O)NC(C)=O,inactive
762
+ .[Cl-].[Ca+2].[Cl-],inactive
763
+ 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
764
+ O=C(C(=C)C)OC,inactive
765
+ 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
766
+ O=[N+](CCC)[O-],inactive
767
+ O=[Ti]=O,inactive
768
+ 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
769
+ 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
770
+ CC1(CC(=CC(=O)C1)C)C,inactive
771
+ C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2,inactive
772
+ ClC(=C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC,inactive
773
+ O=S(=O)([O-])[O-].O.O.O.O.O.O.[Ni+2],inactive
774
+ C12C3=C(C=CC=C3)NC1=CC=CC=2,inactive
775
+ 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
776
+ N1(CC(N(C(C1)C)C(C2C=CC=CC=2)=O)C)N=O,inactive
777
+ NC(=O)C1=C(C=CC=C1)C(=O)N,inactive
778
+ ClC(Cl)(Cl)Cl,inactive
779
+ NC(=O)C1=NC=CN=C1,inactive
780
+ C1=CC=C2C(=C1)C=C(C=C2)C(CNC(C)C)O,inactive
781
+ C12=C(C=CC(=C1)C(CNC(C)C)O)C=CC=C2.[H]Cl,inactive
782
+ N1C2=C(C=CC=C2)SC3=CC=CC=C13,inactive
783
+ OC(=O)C1=CC=CN=C1,inactive
784
+ C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2,inactive
785
+ FC(C(F)Cl)(OC(F)F)F,inactive
786
+ C([N+](C)(C)C)CO.[Cl-],inactive
787
+ NC(=S)NC1=CC=CC=C1,inactive
788
+ C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,inactive
789
+ COC1=CC=C(C=C1)O,inactive
790
+ COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3,inactive
791
+ Clc1c([N+]([O-])=O)c(Cl)c(Cl)c(OC)c1Cl,inactive
792
+ ClC1=CC=CC=C1,inactive
793
+ N[C@@H](CCSCC)C(=O)O,inactive
794
+ N/1C(N(\C=C\1)C)=S,inactive
795
+ C1CCCO1,inactive
796
+ N(C(=O)N)(N=O)CC(=O)O,inactive
797
+ O=C(C)OC/C=C(C)/CC/C=C(C)/C,inactive
798
+ N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O,inactive
799
+ C1COCCO1,inactive
800
+ ClC1=CC=C(C=C1)Cl,inactive
801
+ C1=CC=C(C=N1)N(N=O)C,inactive
802
+ C12=C(C(=O)NS1(=O)=O)C=CC=C2,inactive
803
+ NC1(=CC=C(C=C1)NC2=CC=CC=C2).[H]Cl,inactive
804
+ NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl,inactive
805
+ NC1=C(C=C(C=C1Cl)Cl)Cl,inactive
806
+ C1=CC=C2C(=C1)N=C(N=C2N(CCO)CCO)C3=CC=C(S3)[N+]([O-])=O,inactive
807
+ 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+],inactive
808
+ NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,inactive
809
+ C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,inactive
810
+ O=C1C=C(NC(=S)N1)CCC,inactive
811
+ NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,inactive
812
+ NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,inactive
813
+ C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C,inactive
814
+ OC(OC(O)CC)CC,inactive
815
+ NC(=O)OC,inactive
816
+ C1=COC2=C1C=CC=C2,inactive
817
+ CN(CCC2)[C@@H]2[C@]1=CN=CC=C1,inactive
818
+ NC(=S)N,inactive
819
+ NC(=O)CCCCC,inactive
820
+ CCCCOCCO,inactive
821
+ NC(=O)NC1=CC=C(C=C1)C,inactive
822
+ OC1=C(C=CC(=C1)O)CCCCCC,inactive
823
+ ClC1=C(C=CC(=C1)Cl)OCC(=O)OCCCC,inactive
824
+ O=C(C3=CC=C6C2=C34)C1=CC=CC=C1C4=CC=C2C(C5=CC=CC=C56)=O,inactive
825
+ CC(C)=C,inactive
826
+ C1=COC=C1,inactive
827
+ NC(=S)NNC(=S)N,inactive
828
+ NC(C(=O)O)CCSC,inactive
829
+ ClC(CC(Cl)C(Cl)CCC(Cl)CC)C(Cl)C(Cl)CCl,inactive