lazar 0.9.3 → 1.0.0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (88) hide show
  1. checksums.yaml +4 -4
  2. data/.gitignore +1 -4
  3. data/README.md +5 -15
  4. data/VERSION +1 -1
  5. data/ext/lazar/extconf.rb +1 -1
  6. data/ext/lazar/rinstall.R +9 -7
  7. data/java/CdkDescriptorInfo.class +0 -0
  8. data/java/CdkDescriptorInfo.java +3 -2
  9. data/java/CdkDescriptors.class +0 -0
  10. data/java/CdkDescriptors.java +28 -28
  11. data/java/Rakefile +3 -3
  12. data/java/{cdk-1.4.19.jar → cdk-2.0-SNAPSHOT.jar} +0 -0
  13. data/lazar.gemspec +6 -7
  14. data/lib/algorithm.rb +2 -11
  15. data/lib/caret.rb +96 -0
  16. data/lib/classification.rb +14 -22
  17. data/lib/compound.rb +21 -87
  18. data/lib/crossvalidation.rb +80 -279
  19. data/lib/dataset.rb +105 -174
  20. data/lib/feature.rb +11 -18
  21. data/lib/feature_selection.rb +42 -0
  22. data/lib/import.rb +122 -0
  23. data/lib/lazar.rb +14 -4
  24. data/lib/leave-one-out-validation.rb +46 -192
  25. data/lib/model.rb +319 -128
  26. data/lib/nanoparticle.rb +98 -0
  27. data/lib/opentox.rb +7 -4
  28. data/lib/overwrite.rb +24 -3
  29. data/lib/physchem.rb +11 -10
  30. data/lib/regression.rb +7 -137
  31. data/lib/rest-client-wrapper.rb +0 -6
  32. data/lib/similarity.rb +65 -0
  33. data/lib/substance.rb +8 -0
  34. data/lib/train-test-validation.rb +69 -0
  35. data/lib/validation-statistics.rb +223 -0
  36. data/lib/validation.rb +17 -100
  37. data/scripts/mg2mmol.rb +17 -0
  38. data/scripts/mirror-enm2test.rb +4 -0
  39. data/scripts/mmol2-log10.rb +32 -0
  40. data/test/compound.rb +4 -94
  41. data/test/data/EPAFHM.medi_log10.csv +92 -0
  42. data/test/data/EPAFHM.mini_log10.csv +16 -0
  43. data/test/data/EPAFHM_log10.csv +581 -0
  44. data/test/data/loael_log10.csv +568 -0
  45. data/test/dataset.rb +195 -133
  46. data/test/descriptor.rb +27 -18
  47. data/test/error.rb +2 -2
  48. data/test/experiment.rb +4 -4
  49. data/test/feature.rb +2 -3
  50. data/test/gridfs.rb +10 -0
  51. data/test/model-classification.rb +106 -0
  52. data/test/model-nanoparticle.rb +128 -0
  53. data/test/model-regression.rb +171 -0
  54. data/test/model-validation.rb +19 -0
  55. data/test/nanomaterial-model-validation.rb +55 -0
  56. data/test/setup.rb +8 -4
  57. data/test/validation-classification.rb +67 -0
  58. data/test/validation-nanoparticle.rb +133 -0
  59. data/test/validation-regression.rb +92 -0
  60. metadata +50 -121
  61. data/test/classification.rb +0 -41
  62. data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +0 -13553
  63. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +0 -436
  64. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +0 -568
  65. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +0 -87
  66. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +0 -978
  67. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +0 -1120
  68. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +0 -1113
  69. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +0 -850
  70. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +0 -829
  71. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +0 -1198
  72. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +0 -1505
  73. data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +0 -581
  74. data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +0 -1217
  75. data/test/data/LOAEL_log_mg_corrected_smiles.csv +0 -568
  76. data/test/data/LOAEL_log_mmol_corrected_smiles.csv +0 -568
  77. data/test/data/boiling_points.ext.sdf +0 -11460
  78. data/test/data/cpdb_100.csv +0 -101
  79. data/test/data/hamster_carcinogenicity.ntriples +0 -618
  80. data/test/data/hamster_carcinogenicity.sdf +0 -2805
  81. data/test/data/hamster_carcinogenicity.xls +0 -0
  82. data/test/data/hamster_carcinogenicity.yaml +0 -352
  83. data/test/dataset-long.rb +0 -114
  84. data/test/lazar-long.rb +0 -92
  85. data/test/lazar-physchem-short.rb +0 -31
  86. data/test/prediction_models.rb +0 -20
  87. data/test/regression.rb +0 -43
  88. data/test/validation.rb +0 -108
@@ -1,850 +0,0 @@
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=CC(C)=C1.[H]Cl,active
42
- 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
43
- NC1=CC2=C(C=CC=C2)C=C1,active
44
- NC1=CC=CC2=C1C=CC=C2,active
45
- O(CC1(C)C)C1=O,active
46
- O=C(OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC,active
47
- O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,active
48
- CCN(CC)N=O,active
49
- NNC1=CC=CC=C1,active
50
- NN,active
51
- 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
52
- NNC1=CC=CC=C1.[H]Cl,active
53
- NC1=CC=C(C2=CC=C(N)C=C2)C=C1,active
54
- NC1=C(C=CC(=C1)N)Cl,active
55
- NC1=C(C=CC(=C1)N)C,active
56
- NC1=C2C(=CC=C1)C(=CC=C2)N,active
57
- NC1=C(C=CC(=C1)NC(=O)C)OCC,active
58
- NC1=C(C=C(C=C1)N)[N+](=O)[O-],active
59
- O=[O+1][O-1],active
60
- C1(NC(CN1N=O)=O)=O,active
61
- NC1=C(C=C(C=C1Cl)N)Cl,active
62
- NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,active
63
- NC1=CC=C(C=C1)N,active
64
- CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,active
65
- NC1=CC=C(C=C1OC)/N=N/C2=CC=CC=C2,active
66
- NC1=CC(=CC=C1)N,active
67
- NC(=O)OCC,active
68
- NC1=CC=C(C=C1)C2=CC=CC=C2,active
69
- NC1=NC(=NC(=N1)C2=CC=C(O2)[N+]([O-])=O)N,active
70
- C=CCCl,active
71
- C12C(=CC=CC=1NCCN)C=CC=C2.[H]Cl.[H]Cl,active
72
- O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,active
73
- CC(=O)NC1=CC=C(C=C1)OCC,active
74
- CC([N+](=O)[O-])C,active
75
- NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C.[H]Cl,active
76
- Cl\C=C\CCl,active
77
- ClC([N+](=O)[O-])(Cl)Cl,active
78
- O=CCCl,active
79
- C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl,active
80
- C\C(C)=C/Cl,active
81
- CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,active
82
- ClC(Cl)Br,active
83
- CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,active
84
- ClC(C(C1=CC=C(C=C1)CC)C2=CC=C(C=C2)CC)Cl,active
85
- ClC(C1=CC=CC=C1)(Cl)Cl,active
86
- ClC(C(O)O)(Cl)Cl,active
87
- Cl\C=C\CCl,active
88
- O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],active
89
- C1CN1,active
90
- ClCCOCCCl,active
91
- CCC1CO1,active
92
- CC1CC(OC(O1)C)OC(=O)C,active
93
- CC1=CC=CC2=CC=CN=C12,active
94
- CC1CO1,active
95
- CC1CC(OC(O1)C)OC(=O)C,active
96
- CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N),active
97
- C12C3=C(C=CC=C3)CC1=CC=CC=2NC(C)=O,active
98
- NC1C=CC2=C(N=1)NC3=CC=CC=C23,active
99
- CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,active
100
- NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,active
101
- C1=CC=C2C(=C1)NC(NC2=O)C3=CC=C(S3)[N+]([O-])=O,active
102
- N(C1=CC=CC=C1)NC2=CC=CC=C2,active
103
- CCCCCN(N=O)C(=N)N[N+]([O-])=O,active
104
- COC1=C(C=CC=C1)[N+](=O)[O-],active
105
- ClCCN(CCCl)[P]1(=O)NCCCO1,active
106
- ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,active
107
- CN(C(=O)N)N=O,active
108
- C1(C2=C(C=CC=C2)N)(=CC=CC=C1).[H]Cl,active
109
- ClCCCl,active
110
- O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl,active
111
- CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
112
- ClCCl,active
113
- CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,active
114
- O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3,active
115
- COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,active
116
- CNN,active
117
- CN(C1=CC=C(C=C1)/N=N/C2=CC=CC=C2)C,active
118
- N1C(N(CC(C1=O)C)N=O)=O,active
119
- CN(N=O)C,active
120
- CN(CC)N=O,active
121
- O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC,active
122
- ClC1=C(C=CC=C1)[N+](=O)[O-],active
123
- ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],active
124
- ClC1=CC(C2=CC(Cl)=C(N)C=C2)=CC=C1N.Cl.Cl,active
125
- ClC1=CC(=C(C=C1C2=C(C=C(C(=C2)Cl)N)Cl)Cl)N,active
126
- O=NN(CCCC)CCCC,active
127
- ClC1(=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N).[H]Cl.[H]Cl,active
128
- CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2,active
129
- O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C,active
130
- C1(=CC(=CC=C1N)N).[H]Cl.[H]Cl,active
131
- O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],active
132
- ClCC(Cl)CCl,active
133
- ClCC(=O)C1=CC=C(NC(=O)C)C=C1,active
134
- C1CO1,active
135
- NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O,active
136
- S=C1NC=NC2=C1N=CN2,active
137
- ClC1=CC=CC=C1C=C(C#N)C#N,active
138
- BrC(Br)Br,active
139
- O1C2C1CCC(C2)C1CO1,active
140
- O1C(=CC=C1[N+](=O)[O-])/C(=N/O)N,active
141
- ClC/C=C/CCl,active
142
- S=P(N1CC1)(N1CC1)N1CC1,active
143
- O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,active
144
- O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,active
145
- O=S1(=O)CCCO1,active
146
- C1C(OC(O1)C(C)I)CO,active
147
- OC(CO)CCl,active
148
- O=NN1CCC1,active
149
- NC1=CC(=CC=C1OC)C,active
150
- OC(COC(C)(C)C)C,active
151
- O=[N+](C1=CC2=CC=CN=C2C=C1)[O-],active
152
- OC(=O)C1=CC=C(C=C1)[N+](=O)[O-],active
153
- C1(=C(C=C(N)C=C1)[N+](=O)[O-])NCCO,active
154
- OC(C(Cl)(Cl)Cl)P(=O)(OC)OC,active
155
- O=P(OC=C(Cl)Cl)(OC)OC,active
156
- O=NN(CCN1)CC1,active
157
- O=NN(CCCCCC1)CCCCCC1,active
158
- O=NN1CCC(=O)NC1=O,active
159
- O=NN(CCN1N=O)CCC1,active
160
- 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
161
- O=N[O-].[Na+],active
162
- O=NN(CCC)CCC,active
163
- O=NN(CC=C1)CC1,active
164
- C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,active
165
- O=P(H)(OC)OC,active
166
- [O-][N+](C2=CC=C(O2)C1=CSC(NN(C)C)=N1)=O,active
167
- O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,active
168
- O=NN1CCCC1,active
169
- O=P(OC(=C(C(=O)N(CC)CC)Cl)C)(OC)OC,active
170
- O=NN1CCN(N=O)CC1,active
171
- O=NN1CCCCCC1,active
172
- S=P(SCC(=O)NC)(OC)OC,active
173
- OS(=O)(=O)O.NN,active
174
- ON=C1C=CC(=NO)C=C1,active
175
- 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
176
- O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,active
177
- OCCNC1=C(OCCO)C=C([N+]([O-])=O)C=C1,active
178
- OCC1CO1,active
179
- OCCOCCOCCO,active
180
- OCCNC2=C1C=CC=CC1=NC(C3=CC=C([N+]([O-])=O)S3)=N2,active
181
- C[N+](=NC)[O-],active
182
- S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC,active
183
- O=C1OC2=C(C=CC=C2)C=C1,active
184
- C(C1C=CC=CC=1)(=O)N(N=O)C,active
185
- ClCC1CO1,active
186
- S=C(N(C)C)SSC(=S)N(C)C,active
187
- NC1=CC=C(C=C1)Cl,active
188
- C1=CC=CC(=N1)N(N=O)C,active
189
- C=CBr,active
190
- OC1=CC(=CC=C1O)CCN.[H]Cl,active
191
- OC1=C(C=CC=C1)C2=CC=CC=C2,active
192
- O=C(C1=CCCN(N=O)C1)OC,active
193
- CN(C)/N=N/C1=CC=CC=C1,active
194
- C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
195
- 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
196
- OC1=C(C=C(C=C1)N)[N+](=O)[O-],active
197
- OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,active
198
- 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
199
- N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O,active
200
- OCC(CO)(CBr)CBr,active
201
- 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
202
- OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2,active
203
- OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,active
204
- 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
205
- ClCCN[P]1(=O)OCCCN1CCCl,active
206
- [Ca+2].[N-2]C#N,active
207
- O=C(N(CCO)N=O)N,active
208
- O=CCCCC=O,active
209
- NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,active
210
- O=C(C1=CC=NC=C1)NN,active
211
- CCOC(=O)N(C)N=O,active
212
- 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
213
- ClC1=C(C=C(C=C1C(=O)O)Cl)N,active
214
- O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],active
215
- O=C(N(CC)N=O)OCC,active
216
- O=C(N(C)C)Cl,active
217
- O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,active
218
- O=C(N(CCCCCC)N=O)N,active
219
- [O-][N+](C1=CN=C(NC(NCC)=O)S1)=O,active
220
- ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,active
221
- O=[N+]([O-])C1=CC=C(O1)/C=N/N2C(N(CCO)CC2)=O,active
222
- [NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,active
223
- O=C(/C=C(C(C1=CC=C(C=C1)OC)=O)/Br)[O-].[Na+],active
224
- O=[N+](C1=CC(=C(C=C1)N)N)[O-],active
225
- NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,active
226
- O=[N+](C1=CC(=C(C=C1)O)N)[O-],active
227
- O=[N+](C1=CC(=C(C=C1)N)O)[O-],active
228
- O=[N+](C1=C2C(=CC=C1)C=CC=C2)[O-],active
229
- O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O,active
230
- O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-],active
231
- O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-],active
232
- O=[N+](C1=CC=CC2=CC=CN=C12)[O-],active
233
- CCBr,active
234
- N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,active
235
- O=[N+](C1=CN=C(S1)N)[O-],active
236
- O=[N+](C1=CC=C(C=C1)Cl)[O-],active
237
- O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N,active
238
- O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],active
239
- O=[N+](C1=CC=C(C=C1)N)[O-],active
240
- O=CC1CO1,active
241
- C1(CN(N=O)CC(O1)C)C,active
242
- C=CC=C,active
243
- C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,active
244
- O=C1c2c(O)cc(C)cc2C(=O)c3cc(O)cc(O)c13,active
245
- O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC,active
246
- O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O,active
247
- O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O,active
248
- ClCC1=CC=CC=C1,active
249
- S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC,active
250
- N#CN(C)N=O,active
251
- O=CC1=CC=CO1,active
252
- O=CC(\Cl)=C(\Cl)C(O)=O,active
253
- O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl,active
254
- O=C1CCO1,active
255
- O=C1N(C2=CC=CC=C2)N(C(=C1N(C)C)C)C,active
256
- OC(=O)CC[N+](=O)[O-],active
257
- O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N,active
258
- O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O,active
259
- O=C(O2)C([C@@H](CC3)O)=C3C1=C2C4=C(O[C@@]5([H])[C@]([H])4C=CO5)C=C1OC,active
260
- C1(C=CC=CN=1)CCl.Cl,active
261
- O=C(OC[C@@H](C(=O)O)N)C=[N+]=[N-],active
262
- NC1=C(C=CC(=C1)Cl)N,active
263
- N(CCCCO)(CCCC)N=O,active
264
- NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,active
265
- OC1=CC=CC2=CC=CN=C12,active
266
- O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N,active
267
- O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl,active
268
- O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,active
269
- O=C(C)NCC1=NC(=NO1)C2=CC=C(O2)[N+]([O-])=O,active
270
- O=C=NC1=CC(N=C=O)=CC=C1C,active
271
- N=C(N(CCCC)N=O)N[N+](=O)[O-],active
272
- O=C(N(CCCC)N=O)N,active
273
- ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N,active
274
- S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2],active
275
- O=NN(CCO)CCO,active
276
- C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl,active
277
- O=[N+](C1=CC(=C(C=C1)C)N)[O-],active
278
- CC(C)CN(N=O)C(=N)N[N+]([O-])=O,active
279
- OCCBr,active
280
- CC(Cl)CCl,active
281
- CC(C)OC1=CC=CC=C1OC(=O)N(C)N=O,active
282
- 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
283
- C1(CN(CC(N1N=O)C)N=O)C,active
284
- CC(CON=O)C,active
285
- [O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,active
286
- ClCCN(C)CCCl,active
287
- C1(CCN(C1)N=O)O,active
288
- C=C(F)F,active
289
- [O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,active
290
- [O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,active
291
- C=C(Cl)Cl,active
292
- O=[N+](C1=CC(=C(C=C1)OC)N)[O-],active
293
- C=CC=O,active
294
- CCCl,active
295
- C=CC#N,active
296
- C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,active
297
- C1(C(=CC=C(C=1)C)N)C.[H]Cl,active
298
- C1(=CC=CN=C1)CCl.[H]Cl,active
299
- [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,active
300
- C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl,active
301
- C13=C(C=CC=C3)NC2=CN=CC=C12,active
302
- [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,active
303
- [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
304
- C1C(C2=CC=CC=C2)O1,active
305
- C1=CC=CC(=C1)CCN(C)N=O,active
306
- CC(Cl)(Cl)Cl,active
307
- CC(CCl)OC(C)CCl,active
308
- 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
309
- CBr,active
310
- [Ti+2](C1=CC=CC1)C2(=CC=CC2).[Cl-].[Cl-],active
311
- C1=CC=C2C(=C1)N=C(N=C2N3CCOCC3)C4=CC=C(S4)[N+]([O-])=O,active
312
- C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2,active
313
- Br(=O)(=O)[O-].[K+],active
314
- O=NN1CCCCCCC1,active
315
- BrCCBr,active
316
- C1=C(C=CC=C1OCC2CO2)OCC3CO3,active
317
- BrC(CCl)CBr,active
318
- S=C(N(CC)CC)SCC(=C)Cl,active
319
- O(C1=CC=CC=C1)CC2CO2,active
320
- CC=C,active
321
- C1=C2C(=CC=C1NC3=CC=C(C=C3)NC4=CC=C5C(=C4)C=CC=C5)C=CC=C2,active
322
- [Se]=S,active
323
- 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
324
- CC(=C)CCl,active
325
- C1OC1C2CO2,active
326
- C1=C2C=CC3=CC=CC=C3C2=CC4=CC=C5C(=C14)C=CC=C5,active
327
- C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,active
328
- CC1=C2C3=C(C=C4C(=C3CC2)C=CC5=CC=CC=C45)C=C1,active
329
- CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C,active
330
- C1(NC(CN1/N=C/C2=CC=C(O2)[N+](=O)[O-])C)=O,active
331
- O=P(OC)(OC)OC,active
332
- NC1(=CC=C(C=C1)C2=CC=CC=C2).[H]Cl,active
333
- OC(=O)C(Cl)Cl,active
334
- C1(N(C(C)=NC=1)C)[N+](=O)[O-],active
335
- C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl,active
336
- C1=C(C(=CC(=C1N)C)C)C.[H]Cl,active
337
- C1(NNC(C)=O)=CC=CC=C1,active
338
- C1N2CN3CN(C2)CN1C3,active
339
- O=NN1CCOCC1,active
340
- [O-][N+](C2=CC=C(O2)C1=CSC=N1)=O,active
341
- C1=CC(=CC(=C1OCC)[N+]([O-])=O)NC(=O)C,active
342
- O=[Cr](=O)(O[Cr](=O)(=O)[O-])[O-].[Na+].[Na+],active
343
- CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,active
344
- CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
345
- C1(=C(C=CC=C1N)N).[H]Cl.[H]Cl,active
346
- C1(=C(C=CC=C1)N)OC.[H]Cl,active
347
- C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,active
348
- C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl,active
349
- O=NN(C)CCCCCCCCCCCC,active
350
- CC(C)N(C(=O)SCC(\Cl)=C\Cl)C(C)C,active
351
- C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5,active
352
- 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
353
- O=NN1CCCCC1,active
354
- [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
355
- CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
356
- 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
357
- ClC2(Cl)C1(Cl)C(=C)C(CCl)(CCl)C2(Cl)C(Cl)C1Cl,active
358
- CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C,active
359
- C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC,active
360
- [H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,active
361
- C1(/N=N/C2=CC=CC=C2)=CC=CC=C1,active
362
- 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
363
- O=NN1CCSCC1,active
364
- C1(=C(C=CC(=C1)N(CCO)CCO)NCCO)[N+]([O-])=O,active
365
- C1(=CC=CC=C1)CCNN.S(O)(O)(=O)=O,active
366
- O=[N+](C1=CC2=C(C=C1)NC=N2)[O-],active
367
- O(S(=O)(=O)C)CCCCOS(=O)(C)=O,active
368
- OC(C)CCl,active
369
- [C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,active
370
- C=CCOCC1CO1,active
371
- O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,active
372
- CC1=C2C=CC=CC2=C(C3=CC=C4C(=C13)C=CC=C4)C,active
373
- CC1=CC(=C(C=C1C)N)C,active
374
- C=O,active
375
- C=CF,active
376
- C1(=CC=C(N)C=C1)C.[H]Cl,active
377
- C1(=CC=C(N)C=C1)OC.[H]Cl,active
378
- [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
379
- C1(C(=CC=C(C=1)C)C)N.[H]Cl,active
380
- [Na+].[N-]=[N+]=[N-],active
381
- C1(=CC(=CC=C1N)OC)OC.[H]Cl,active
382
- [O-][N+](=O)c1ccc2c3ccccc3Cc2c1,active
383
- C1(=CC=C(Cl)C=C1)N.[H]Cl,active
384
- 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
385
- COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,active
386
- C1(C(=CC=C(C=1)N)O)N.[H]Cl.[H]Cl,active
387
- S=C(S[Pb]SC(N(C)C)=S)N(C)C,active
388
- C=CC1=CC=CC=C1,active
389
- [Na+].CN(C)c1ccc(/N=N/S([O-])(=O)=O)cc1,active
390
- C1(=NC(=NC(=N1)NC(C)=O)C2=CC=C(O2)[N+](=O)[O-])NC(C)=O,active
391
- OO,active
392
- OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,active
393
- ClC6C4(Cl)C3C1C5C(C3C2OC12)C4(Cl)C(Cl)(Cl)C56Cl,active
394
- ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,active
395
- OCCNN,active
396
- C=CCN(CC=C)N=O,active
397
- C=CCl,active
398
- O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O,active
399
- CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],active
400
- N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,active
401
- C=CCN=C=S,active
402
- [N+].C1(N(N=O)[O-])=CC=CC=C1,active
403
- C(C1=CC=C(C=C1)O)(=O)OCCCC,inactive
404
- O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,inactive
405
- S=C(N(C)C)NC,inactive
406
- O=C1N(CCC1)C,inactive
407
- ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl,inactive
408
- C1(CCCCC1)N.[H]Cl,inactive
409
- CC(Cl)Cl,inactive
410
- O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC,inactive
411
- O=C(C1=CC=CC=C1)OOC(=O)C2=CC=CC=C2,inactive
412
- O=C2C=1/N=C\NC=1N(C)C(=O)N2C,inactive
413
- O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,inactive
414
- O=C1CCCCCN1,inactive
415
- C(CCl)(F)(F)F,inactive
416
- ClC1=CC2=C(C=C1)OC3=C(C=CC(=C3)Cl)O2,inactive
417
- CC(=S)N,inactive
418
- S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC,inactive
419
- Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C,inactive
420
- O=CC=C(CCC=C(C)C)C,inactive
421
- ClC(Cl)Cl,inactive
422
- O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,inactive
423
- NC(=S)C1=CC(=NC=C1)CC,inactive
424
- OC(=O)C1=CC(=C(C(=C1)O)O)O,inactive
425
- C=CCC1=CC=C2C(=C1)OCO2,inactive
426
- O=CC1=CC=CC=C1,inactive
427
- O=C(O)CC[C@H](N)C(O)=O,inactive
428
- NC1=C(C=CC=C1)C(=O)O,inactive
429
- NC(NC1=CC=C(C=C1)OCC)=O,inactive
430
- O=C/C=C/C1=CC=CC=C1,inactive
431
- O=C1C(=CNC(=O)N1)F,inactive
432
- S=C([S-])NCCNC([S-])=S.[Zn+2],inactive
433
- O=C(OCC)C=C,inactive
434
- CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl,inactive
435
- C=CC1CCC=CC1,inactive
436
- C1(=C(C(OCCCCCCC(C)C)=O)C=CC=C1)C(OCCCCCCC(C)C)=O,inactive
437
- CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)C,inactive
438
- O=C(N(C)C)NC1=CC=C(C=C1)Cl,inactive
439
- O=C(CC(/C=C/C2=CC=C(O)C(OC)=C2)=O)/C=C/C1=CC=C(O)C(OC)=C1,inactive
440
- O=C(CC(C)C)OCC=C,inactive
441
- O=C(CCCN(C)N=O)O,inactive
442
- O=C(NCO)C=C,inactive
443
- CC1=NC=CN1,inactive
444
- C=CCO,inactive
445
- O=C1[N-]S(=O)(=O)C2=CC=CC=C12.[Na+],inactive
446
- OC1=CC(=CC=C1)O,inactive
447
- 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
448
- S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC,inactive
449
- O=C1CCCCC1,inactive
450
- C[Hg]Cl,inactive
451
- O=C1C2=C(N=CN2C)N(C(=O)N1C)C,inactive
452
- 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
453
- 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
454
- O=C1N(C=C)CCC1,inactive
455
- C(NN)(N)=O.Cl,inactive
456
- O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,inactive
457
- O=C1CCCO1,inactive
458
- 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
459
- C[As](=O)(C)O,inactive
460
- [N+](=O)([O-])c1ccccc1C,inactive
461
- O=C1C=CC(=O)C=C1,inactive
462
- O=C1C=CC(=O)NN1,inactive
463
- O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1,inactive
464
- N1(C2C(SC3=C1C=CC=C3)=CC=CC=2)CC(N(C)C)C.[H]Cl,inactive
465
- CC(CC1=CC2=C(C=C1)OCO2)S(=O)CCCCCCCC,inactive
466
- O=C1C2=C(C=CC=C2)C(=O)O1,inactive
467
- ClC(CCl)(Cl)Cl,inactive
468
- O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC,inactive
469
- CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,inactive
470
- C=C(Cl)C=C,inactive
471
- CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3,inactive
472
- SC1=NC2=C(C=CC=C2)S1,inactive
473
- O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C,inactive
474
- OC1=C(C=C(C=C1Cl)Cl)Cl,inactive
475
- C1=C2C(=CC=C1)C=CC=C2,inactive
476
- OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O,inactive
477
- OC1=C(C=CC(=C1)C)O,inactive
478
- OC1=C(C=CC(=C1)/C=C/C(=O)O)O,inactive
479
- OC1=C(C=CC=C1)O,inactive
480
- 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
481
- Oc1ccc(C[C@](C)(N)C(O)=O)cc1O.OC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1.O.O.O,inactive
482
- OC1C2=CC(=O)OC2=CCO1,inactive
483
- OC2=C1[C@@](C=C(C)CC3)([H])[C@]3([H])C(C)(C)OC1=CC(CCCCC)=C2,inactive
484
- [Na+].[O-]C1=C(C=CC=C1)C2=CC=CC=C2,inactive
485
- OC1=CC=CC=C1,inactive
486
- [Na+].C1(=CC=C2C(=C1S([O-])(=O)=O)C=CC=C2)/N=N/C3=C(C=CC4=C3C=CC=C4)O,inactive
487
- OC1C2=C3C(C(OC4C3=C(C=C(C=4O)O)C(=O)O2)=O)=CC=1O,inactive
488
- 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
489
- OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
490
- 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
491
- OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl,inactive
492
- OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
493
- OC1=CC=C(C=C1C(C)(C)C)OC,inactive
494
- N1C(=NC(=C2C=CC=CC=12)N(CCO)CCO)C3=CC=CS3,inactive
495
- OC1(=C(O)C(=O)O[C@H]1[C@@H](C[O-])O).[Na+],inactive
496
- OC=1[C@H](OC(=O)C=1O)[C@@H](O)CO,inactive
497
- OC1=C(C=C(C=C1C(CC)C)[N+](=O)[O-])[N+](=O)[O-],inactive
498
- OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,inactive
499
- OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl,inactive
500
- O=S(=O)(C1=CC=C(C=C1)C(=O)O)N(CCC)CCC,inactive
501
- OC1=C(C=C(C=C1)CC=C)OC,inactive
502
- CC(CNCC(C)O)O,inactive
503
- [Hg+2].[Cl-].[Cl-],inactive
504
- OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2,inactive
505
- [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
506
- S=C(NCC)NCC,inactive
507
- ClC1=NC(=NC(=N1)NCC)NCC,inactive
508
- S=C(S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC)N(CC)CC,inactive
509
- [Cl-].[Ba+2].[Cl-].O.O,inactive
510
- [Cl-].[Cd+2].[Cl-],inactive
511
- S=C(NC1CCCCC1)NC1CCCCC1,inactive
512
- S=C(N(CC)CC)SSC(=S)N(CC)CC,inactive
513
- .[Na+].[Cl-],inactive
514
- S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC,inactive
515
- .[Cl-].[Fe+3].[Cl-].[Cl-],inactive
516
- .[K+].[Cl-],inactive
517
- OC(=O)C=C,inactive
518
- [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
519
- [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
520
- S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC,inactive
521
- OCC(O)CO,inactive
522
- C(N)(N)=O,inactive
523
- C(CO)O,inactive
524
- OCC1=CC=CC=C1,inactive
525
- [Na+].[F-],inactive
526
- OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,inactive
527
- [K+].[K+].[O-]C(=O)C2O[Sb]3OC(C(O[Sb]1OC(=O)C2O1)C([O-])=O)C(=O)O3.O.O.O,inactive
528
- Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,inactive
529
- P(=O)(OC)(OC)N1CCOCC1,inactive
530
- [Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,inactive
531
- OCC(O)CO,inactive
532
- S(=O)(=O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,inactive
533
- CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C)C,inactive
534
- O[As](=O)(C1=CC=C(C=C1)NC(=O)N)O,inactive
535
- NC(=O)C1=C(C=CC=C1)OCC,inactive
536
- OCCOCCO,inactive
537
- BrC(C(=O)NC(=O)N)(CC)CC,inactive
538
- BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,inactive
539
- O=P(OCC(CCCC)CC)(OCC(CCCC)CC)OCC(CCCC)CC,inactive
540
- OC[P+](CO)(CO)CO.[O-]S([O-])(=O)=O.OC[P+](CO)(CO)CO,inactive
541
- C1([C@H](CNC)O)(=CC(=CC=C1)O).[H]Cl,inactive
542
- O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N,inactive
543
- C([N+](C)(C)C)CCl.[Cl-],inactive
544
- 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
545
- O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC,inactive
546
- OC1=C(O)C=C4C(C[C@](COC2=C3C=CC(O)=C2O)([C@@]34[H])O)=C1,inactive
547
- O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC,inactive
548
- O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2,inactive
549
- OC(CC(C1)C)C(C1)C(C)C,inactive
550
- O=P(OCCCl)(OCCCl)OCCCl,inactive
551
- O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2,inactive
552
- 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
553
- ClC1=C(Cl)N=C(C(O)=O)C(Cl)=C1N,inactive
554
- C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl,inactive
555
- C(=C/C=O)\[O-].[Na+],inactive
556
- ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-],inactive
557
- NCCS(O)(=O)=O,inactive
558
- 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
559
- O=NN(C1=CC=CC=C1)C2=CC=CC=C2,inactive
560
- C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl,inactive
561
- 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
562
- [H][C@]14[C@@]([C@]3([H])CC[C@@](O)(C#C)[C@](C)3CC4)([H])CCC2=CC(O)=CC=C12,inactive
563
- FC(C(OC(F)F)Cl)(F)F,inactive
564
- C1=C(C=CC=C1)C2=CC=CC=C2,inactive
565
- O=C1NC(=O)NC=C1,inactive
566
- [O-][N+](=O)CCCC,inactive
567
- C([O-])(C)=O.[Pb+2].[O-]C(C)=O,inactive
568
- 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
569
- C1=CC=C(C(O)C)C=C1,inactive
570
- Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3,inactive
571
- OC(=O)CC1=CNC2=C1C=CC=C2,inactive
572
- OC(=O)CC1=C2C(=CC=C1)C=CC=C2,inactive
573
- OC(=O)C1=C(C=CC=C1)OC(=O)C,inactive
574
- OC(=O)C=CC=CC,inactive
575
- CC1=CC=CC(C=C)=C1,inactive
576
- [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
577
- OC(C=C)C1=CC=C2OCOC2=C1,inactive
578
- O=C(CC(/C=C/C2=CC=C(O)C(OC)=C2)=O)/C=C/C1=CC=C(O)C(OC)=C1,inactive
579
- OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,inactive
580
- OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC,inactive
581
- CC3=CC=C(C=C3)\C(C2=CC=CC=N2)=C/CN1CCCC1.O.Cl,inactive
582
- OC(=O)CCCCCCCCCCN,inactive
583
- OC(C)C,inactive
584
- OC(=O)CN(CC(=O)O)CC(=O)O,inactive
585
- O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C,inactive
586
- O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC,inactive
587
- O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1,inactive
588
- 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
589
- O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C,inactive
590
- 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
591
- 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
592
- CC1=C(Cl)C(=O)OC2=C1C=CC(=C2)OP(=S)(OCC)OCC,inactive
593
- 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
594
- CC=O,inactive
595
- ClC(=CCl)Cl,inactive
596
- C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)O,inactive
597
- O1C2=C(C=CC=C2)OC3=CC=CC=C13,inactive
598
- CN(CCO)C,inactive
599
- [Sn+2].[Cl-].[Cl-],inactive
600
- OB(O)O,inactive
601
- 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
602
- CP(=O)(OC)OC,inactive
603
- ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12,inactive
604
- ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,inactive
605
- O=C1OC(=O)CC1,inactive
606
- ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,inactive
607
- ClC1=NC(=NC(=N1)NC(C)C)NCC,inactive
608
- ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl,inactive
609
- CC(C)(C)O,inactive
610
- CC(C)(C)c1cc(O)ccc1O,inactive
611
- CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,inactive
612
- CN(C1=CC=CC=C1)C,inactive
613
- CC(C)C=O,inactive
614
- ClC2=C(C=CC(Cl)=C2Cl)C1=C(Cl)C(Cl)=CC=C1,inactive
615
- ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,inactive
616
- ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,inactive
617
- ClC1=C(C=CC(=C1)Cl)O,inactive
618
- ClC1=C(C=CC(=C1)Cl)OCC(=O)O,inactive
619
- NC(CCSCC)C(=O)O,inactive
620
- ClC1=C(C=CC(=C1)N)C,inactive
621
- CCCCOP(=O)(OCCCC)OCCCC,inactive
622
- 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
623
- O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2,inactive
624
- CCC(CCCC)CO,inactive
625
- CC(C=NOC(=O)NC)(SC)C,inactive
626
- ClC1=CC(Cl)=C(/C(OP(=O)(OC)OC)=C/Cl)C=C1Cl,inactive
627
- ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,inactive
628
- 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
629
- O=C1C[C@H](C\C=C1\C)C(C)=C,inactive
630
- ClC1=C(C=CC=C1)Cl,inactive
631
- BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,inactive
632
- CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C,inactive
633
- O=C1N(C2=CC=CC=C2)N=C(C1)C,inactive
634
- CN(CCC2)[C@@H]2[C@]1=CN=CC=C1.Cl,inactive
635
- O=S1(=O)CC=CC1,inactive
636
- CN(C)P(=O)(N(C)C)N(C)C,inactive
637
- CN(C=O)C,inactive
638
- ClC(C(Cl)Cl)Cl,inactive
639
- CC(=O)N,inactive
640
- CC(=C)[C@@H]1CCC(=CC1)C,inactive
641
- C=CCC1=CC=C(C=C1)OC,inactive
642
- CNNCC1=CC=C(C=C1)C(=O)NC(C)C,inactive
643
- O=C(CCC(=O)O)NN(C)C,inactive
644
- CC(=C)CCl,inactive
645
- NC1=CC=CC=C1,inactive
646
- CC(=C)C#N,inactive
647
- CN1N(C2=CC=CC=C2)C(=O)C=C1C,inactive
648
- CCC1=CC=CC=C1,inactive
649
- CC(=O)O[Hg]C1=CC=CC=C1,inactive
650
- 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
651
- ClCl,inactive
652
- C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2,inactive
653
- CC(=O)OCC1=CC=CC=C1,inactive
654
- CC(=O)OC=C,inactive
655
- C1CNCCN1,inactive
656
- ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl,inactive
657
- [Be+2].O=S(=O)([O-])[O-],inactive
658
- CC(=C)C=C,inactive
659
- O=P(OC2=CC=C(C)C=C2)(OC3=CC=C(C)C=C3)OC1=CC=C(C)C=C1,inactive
660
- ClCOC,inactive
661
- ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
662
- OC1=CC=C(C=C1)O,inactive
663
- CN(C)C(C)=O,inactive
664
- CC1=C(C2=C(C=CC(=C2)OC)N1C(=O)C3=CC=C(C=C3)Cl)CC(=O)O,inactive
665
- CCN(CC)C(=O)C1=CC=CC(C)=C1,inactive
666
- C1(=C(C)C2OC(CCC=2C(=C1OC(=O)C)C)(CCCC(CCCC(CCCC(C)C)C)C)C)C,inactive
667
- CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,inactive
668
- CCCCCC,inactive
669
- CC1=C2C(=CO[C@H]([C@@H]2C)C)C(=C(C1=O)C(=O)O)O,inactive
670
- CC1=C2C(=CC=C1)C=CC=C2,inactive
671
- Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,inactive
672
- Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,inactive
673
- CCCCCl,inactive
674
- O=C(C(Cl)Cl)N[C@H](CO)[C@@H](C1=CC=C([N+]([O-])=O)C=C1)O,inactive
675
- CC1=C(C=CC=C1)S(=O)(=O)N,inactive
676
- CCO,inactive
677
- C1=CC=CC=C1,inactive
678
- 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
679
- CC1=CC=CC(C)=C1,inactive
680
- CC1=CC(NC2=C1C=C(C=C2)OCC)(C)C,inactive
681
- 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
682
- 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
683
- [O-][N+](OCC(CO[N+]([O-])=O)(CO[N+]([O-])=O)CO[N+]([O-])=O)=O,inactive
684
- CC1=CC=CC=C1,inactive
685
- NC(=O)CCCCC(=O)N,inactive
686
- ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O,inactive
687
- CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC,inactive
688
- CC(=O)O[Sn](OC(=O)C)(CCCC)CCCC,inactive
689
- CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC,inactive
690
- CCCC1=CC2=C(C=C1)OCO2,inactive
691
- CC2(C)OC1(C)CCC2CC1,inactive
692
- OC(=O)CCl,inactive
693
- CC1=CC(=O)NC(=S)N1,inactive
694
- O=N(=O)c1ccc(C)cc1,inactive
695
- CC(OC1=CC=C(C=C1)NC2=CC=CC=C2)C,inactive
696
- ClC(CCl)Cl,inactive
697
- CC(OC)(C)C,inactive
698
- ClC(C(Cl)Cl)(Cl)Cl,inactive
699
- 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
700
- C1=CC(=CC=N1)N(N=O)C,inactive
701
- CC#N,inactive
702
- C/C=C/C1=CC2=C(C=C1)OCO2,inactive
703
- ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N,inactive
704
- Cl\C2=C(/Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl,inactive
705
- ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
706
- CC(CO)O,inactive
707
- OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],inactive
708
- CC(CN(CC(C)O)CC(C)O)O,inactive
709
- ClC1(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
710
- ClC(=C(Cl)Cl)Cl,inactive
711
- ClC(=CCl)Cl,inactive
712
- ClC(Br)Br,inactive
713
- ClC(C(=O)O)(Cl)Cl,inactive
714
- Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,inactive
715
- Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,inactive
716
- N12([C@@H]([C@@H](C1=O)NC(COC3=CC=CC=C3)=O)SC([C@@H]2C(=O)[O-])(C)C).[K+],inactive
717
- CC1(C2=CC=CC=C2)C(O1)C(=O)OCC,inactive
718
- ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
719
- CC=CC1=CC=C(C=C1)OC,inactive
720
- ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2,inactive
721
- ClC(C(Cl)(Cl)Cl)(Cl)Cl,inactive
722
- NS(C1=C(Cl)C=C(NCC2=CC=CO2)C(C(O)=O)=C1)(=O)=O,inactive
723
- CC=NO,inactive
724
- CC=NN(C)C=O,inactive
725
- ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,inactive
726
- OCCN(CCO)CCO,inactive
727
- O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO,inactive
728
- O[C@@H]1C2[C@@]34C5=C(C=CC(=C5O2)OC)CC(C3C=C1)N(C)CC4,inactive
729
- OC2=C(C)C1=C(C(C)=C2)OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CC1,inactive
730
- O(C)c1cc(CC=C)ccc1OC,inactive
731
- O=C1O[C@@H]3CCN2C\C=C(\COC(=O)[C@](C)(O)[C@](C)(O)[C@H]1C)[C@@H]23,inactive
732
- C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+],inactive
733
- O[As](=O)(C1=CC(=C(C=C1)O)[N+](=O)[O-])O,inactive
734
- O=C(COC1=C(Cl)C=C(Cl)C=C1)OCC(CC)CCCC,inactive
735
- [Cl-].OC[P+](CO)(CO)CO,inactive
736
- NC(=O)C=C,inactive
737
- 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
738
- 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
739
- O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,inactive
740
- C1COS(O1)(=O)=O,inactive
741
- O=[Mo](=O)=O,inactive
742
- ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,inactive
743
- NC1=CC=CC=C1[H]Cl,inactive
744
- NC1=CC(=CC=C1C)Cl,inactive
745
- NC1=NC(=NC(=N1)N)N,inactive
746
- N1=CC=CC=C1,inactive
747
- [Na+].O=C([O-])[C@@H](N)CCC(O)=O,inactive
748
- C1=C(CO)OC=C1,inactive
749
- C1=C(C=CC=C1N)C.[H]Cl,inactive
750
- 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
751
- C1(CCNC(NC(N)=N)=N)=CC=CC=C1.[H]Cl,inactive
752
- O.[Na+].O.O.CCN(CC)C([S-])=S,inactive
753
- OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC,inactive
754
- C=CC(C1=CC=C(C=C1)OC)O,inactive
755
- Cl[O-].[Na+],inactive
756
- C1(N=CNN=1)N,inactive
757
- NCC(O)=O,inactive
758
- O=C(C=C)C1=CC=C2C(OCO2)=C1,inactive
759
- O=C(C1=C(C=CC=C1)C(=O)OCC=C)OCC=C,inactive
760
- O=C(C1=CC(=C(C(=C1)O)O)O)OCCC,inactive
761
- O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC,inactive
762
- O=S(=O)([O-])[O-].O.[Mn+2],inactive
763
- C1(=C(C=CC=C1)C(OCCCC)=O)C(OCC2=CC=CC=C2)=O,inactive
764
- 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
765
- O=C1OC2=C(C=CC=C2)CC1,inactive
766
- [O-][N+](C)=O,inactive
767
- C1(=C(C=CC(=C1)Cl)N)C.[H]Cl,inactive
768
- C1(=C(C=CC(=C1)[C@H](CNC)O)O)O.[H]Cl,inactive
769
- O=C(C1=CC=C(C=C1)C(=O)OC)OC,inactive
770
- OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,inactive
771
- O=C(C1=CC=CC=C1)CCl,inactive
772
- O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1,inactive
773
- O=[N+](C1=CC=CC=C1)[O-],inactive
774
- 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
775
- OC(=O)C1=CC=CC=C1,inactive
776
- O=[N+](CC)[O-],inactive
777
- C1(C(COCCOC(=O)CCCCCCCC=CCCCCCCCC)OCCO)OC(OCCO)CC1OCCO,inactive
778
- CC1=CC=CC(C)=C1,inactive
779
- FC(Cl)(Cl)Cl,inactive
780
- C1(=CC=C(C=C1)O)NC(C)=O,inactive
781
- .[Cl-].[Ca+2].[Cl-],inactive
782
- 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
783
- O=C(C(=C)C)OC,inactive
784
- 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
785
- O=[N+](CCC)[O-],inactive
786
- O=[Ti]=O,inactive
787
- 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
788
- 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
789
- CC1(CC(=CC(=O)C1)C)C,inactive
790
- C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2,inactive
791
- ClC(=C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC,inactive
792
- O=S(=O)([O-])[O-].O.O.O.O.O.O.[Ni+2],inactive
793
- C12C3=C(C=CC=C3)NC1=CC=CC=2,inactive
794
- 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
795
- N1(CC(N(C(C1)C)C(C2C=CC=CC=2)=O)C)N=O,inactive
796
- NC(=O)C1=C(C=CC=C1)C(=O)N,inactive
797
- ClC(Cl)(Cl)Cl,inactive
798
- NC(=O)C1=NC=CN=C1,inactive
799
- C1=CC=C2C(=C1)C=C(C=C2)C(CNC(C)C)O,inactive
800
- C12=C(C=CC(=C1)C(CNC(C)C)O)C=CC=C2.[H]Cl,inactive
801
- N1C2=C(C=CC=C2)SC3=CC=CC=C13,inactive
802
- CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,inactive
803
- OC(=O)C1=CC=CN=C1,inactive
804
- C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2,inactive
805
- FC(C(F)Cl)(OC(F)F)F,inactive
806
- C([N+](C)(C)C)CO.[Cl-],inactive
807
- NC(=S)NC1=CC=CC=C1,inactive
808
- C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,inactive
809
- COC1=CC=C(C=C1)O,inactive
810
- COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3,inactive
811
- Clc1c([N+]([O-])=O)c(Cl)c(Cl)c(OC)c1Cl,inactive
812
- ClC1=CC=CC=C1,inactive
813
- N[C@@H](CCSCC)C(=O)O,inactive
814
- N/1C(N(\C=C\1)C)=S,inactive
815
- C1CCCO1,inactive
816
- N(C(=O)N)(N=O)CC(=O)O,inactive
817
- O=C(C)OC/C=C(C)/CC/C=C(C)/C,inactive
818
- N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O,inactive
819
- C1COCCO1,inactive
820
- ClC1=CC=C(C=C1)Cl,inactive
821
- C1=CC=C(C=N1)N(N=O)C,inactive
822
- C12=C(C(=O)NS1(=O)=O)C=CC=C2,inactive
823
- NC1(=CC=C(C=C1)NC2=CC=CC=C2).[H]Cl,inactive
824
- NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl,inactive
825
- NC1=C(C=C(C=C1Cl)Cl)Cl,inactive
826
- C1=CC=C2C(=C1)N=C(N=C2N(CCO)CCO)C3=CC=C(S3)[N+]([O-])=O,inactive
827
- 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
828
- NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,inactive
829
- C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,inactive
830
- O=C1C=C(NC(=S)N1)CCC,inactive
831
- NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,inactive
832
- NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,inactive
833
- C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C,inactive
834
- OC(OC(O)CC)CC,inactive
835
- NC(=O)OC,inactive
836
- C1=COC2=C1C=CC=C2,inactive
837
- CN(CCC2)[C@@H]2[C@]1=CN=CC=C1,inactive
838
- NC(=S)N,inactive
839
- NC(=O)CCCCC,inactive
840
- C=C(Cl)C=C,inactive
841
- CCCCOCCO,inactive
842
- NC(=O)NC1=CC=C(C=C1)C,inactive
843
- OC1=C(C=CC(=C1)O)CCCCCC,inactive
844
- ClC1=C(C=CC(=C1)Cl)OCC(=O)OCCCC,inactive
845
- O=C(C3=CC=C6C2=C34)C1=CC=CC=C1C4=CC=C2C(C5=CC=CC=C56)=O,inactive
846
- CC(C)=C,inactive
847
- C1=COC=C1,inactive
848
- NC(=S)NNC(=S)N,inactive
849
- NC(C(=O)O)CCSC,inactive
850
- ClC(CC(Cl)C(Cl)CCC(Cl)CC)C(Cl)C(Cl)CCl,inactive