lazar 0.0.4 → 0.0.5

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Files changed (64) hide show
  1. checksums.yaml +4 -4
  2. metadata +18 -65
  3. data/.gitignore +0 -10
  4. data/.yardopts +0 -4
  5. data/Gemfile +0 -2
  6. data/LICENSE +0 -674
  7. data/README.md +0 -44
  8. data/Rakefile +0 -1
  9. data/VERSION +0 -1
  10. data/ext/lazar/Makefile +0 -5
  11. data/java/CdkDescriptorInfo.class +0 -0
  12. data/java/CdkDescriptorInfo.java +0 -22
  13. data/java/CdkDescriptors.class +0 -0
  14. data/java/CdkDescriptors.java +0 -141
  15. data/java/Jmol.jar +0 -0
  16. data/java/JoelibDescriptorInfo.class +0 -0
  17. data/java/JoelibDescriptorInfo.java +0 -15
  18. data/java/JoelibDescriptors.class +0 -0
  19. data/java/JoelibDescriptors.java +0 -60
  20. data/java/Rakefile +0 -15
  21. data/java/cdk-1.4.19.jar +0 -0
  22. data/java/joelib2.jar +0 -0
  23. data/java/log4j.jar +0 -0
  24. data/lazar.gemspec +0 -29
  25. data/lib/SMARTS_InteLigand.txt +0 -983
  26. data/mongoid.yml +0 -8
  27. data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +0 -13553
  28. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +0 -436
  29. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +0 -568
  30. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +0 -87
  31. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +0 -978
  32. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +0 -1120
  33. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +0 -1113
  34. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +0 -850
  35. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +0 -829
  36. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +0 -1198
  37. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +0 -1505
  38. data/test/data/EPAFHM.csv +0 -618
  39. data/test/data/EPAFHM.medi.csv +0 -100
  40. data/test/data/EPAFHM.mini.csv +0 -22
  41. data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +0 -581
  42. data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +0 -1217
  43. data/test/data/ISSCAN-multi.csv +0 -59
  44. data/test/data/LOAEL_log_mg_corrected_smiles.csv +0 -568
  45. data/test/data/LOAEL_log_mmol_corrected_smiles.csv +0 -568
  46. data/test/data/acetaldehyde.sdf +0 -14
  47. data/test/data/boiling_points.ext.sdf +0 -11460
  48. data/test/data/cpdb_100.csv +0 -101
  49. data/test/data/hamster_carcinogenicity.csv +0 -86
  50. data/test/data/hamster_carcinogenicity.mini.bool_float.csv +0 -11
  51. data/test/data/hamster_carcinogenicity.mini.bool_int.csv +0 -11
  52. data/test/data/hamster_carcinogenicity.mini.bool_string.csv +0 -11
  53. data/test/data/hamster_carcinogenicity.mini.csv +0 -11
  54. data/test/data/hamster_carcinogenicity.ntriples +0 -618
  55. data/test/data/hamster_carcinogenicity.sdf +0 -2805
  56. data/test/data/hamster_carcinogenicity.xls +0 -0
  57. data/test/data/hamster_carcinogenicity.yaml +0 -352
  58. data/test/data/hamster_carcinogenicity_with_errors.csv +0 -88
  59. data/test/data/kazius.csv +0 -4070
  60. data/test/data/multi_cell_call.csv +0 -1067
  61. data/test/data/multi_cell_call_no_dup.csv +0 -1057
  62. data/test/data/multicolumn.csv +0 -8
  63. data/test/data/rat_feature_dataset.csv +0 -1179
  64. data/test/data/wrong_dataset.csv +0 -8
@@ -1,1057 +0,0 @@
1
- SMILES, Rodent carcinogenicity
2
- C12(C(=C(/N=N/C3=C(C4=C(C(=C3)S(=O)(=O)[O-])C=CC=C4)O)C=CC=1S(=O)(=O)[O-])C=CC=C2).[Na+].[Na+], 0
3
- O=C(C2=CC=CC=C2)S\C(CCOC(C3=CC=CC=C3)=O)=C(C)/N(C=O)CC1=CN=C(C)N=C1N.Cl, 0
4
- O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NN2CCCCCC2, 0
5
- OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2, 1
6
- BrC(CCl)CBr, 1
7
- NC(=S)NNC(=S)N, 0
8
- O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC, 0
9
- [O-][N+](=O)C1=CC=CC(=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)/N=N/C4=CC(=CC=C4OC)[N+]([O-])=O, 0
10
- O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr, 1
11
- C12(C(=CC(=C(C=1/N=N/C3=C(C=C(C=C3)C)C)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+], 1
12
- BrCCBr, 1
13
- ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl, 1
14
- ClC(C(C)=C2)=CC(S(=O)([O-])=O)=C2/N=N/C1=C3C(C=CC=C3)=CC=C1O.ClC(C(C)=C5)=CC(S(=O)([O-])=O)=C5/N=N/C4=C6C(C=CC=C6)=CC=C4O.[Ba+2], 1
15
- O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr, 1
16
- C(CCCCCCCC)CCCNC(N)=N.CC(=O)O, 0
17
- CC1=CC=CC=C1, 1
18
- C1(=CC(=C2C(=C1)N=CC=C2)Br)Br, 0
19
- C1CCCNCCC1, 0
20
- O=C(N(CCCC)N=O)NCCCC, 1
21
- [Na+].C1(=CC=C2C(=C1S([O-])(=O)=O)C=CC=C2)/N=N/C3=C(C=CC4=C3C=CC=C4)O, 0
22
- CC(=O)O[Sn](OC(=O)C)(CCCC)CCCC, 0
23
- CC1=CC(C)=C(/N=N/C2=C(C(S([O-])(=O)=O)=CC3=C2C=CC(S([O-])(=O)=O)=C3)O)C=C1C.[Na+].[Na+], 1
24
- ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1
25
- NC1=CC=CC(C)=C1.[H]Cl, 1
26
- C1=C(Cl)C=C3C(=C1)N(CCO)C(=O)C(O)N=C3C2=CC=CC=C2F, 0
27
- Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl, 1
28
- S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OCC)OCC, 0
29
- C1(=CC=C(N)C=C1)C.[H]Cl, 1
30
- [O-]C1=C(I)C=C(C(C2=C(C([O-])=O)C=CC=C2)=C3C=C(C(C(I)=C3O4)=O)I)C4=C1I.[Na+].[Na+], 0
31
- C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2, 1
32
- Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl, 1
33
- CC(C)(O)CC[C@@H](O)[C@@H](C)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C, 1
34
- Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl, 1
35
- N12([C@@H]([C@@H](C1=O)NC(COC3=CC=CC=C3)=O)SC([C@@H]2C(=O)[O-])(C)C).[K+], 0
36
- ClCC/C(C2=CC=CC=C2)=C(C3=CC=CC=C3)/C1=CC=C(C=C1)OCCN(C)C.OC(C(O)=O)(CC(O)=O)CC(O)=O, 0
37
- [Na+].[O-]S(=O)(=O)c4ccc(c1c3cc(C)c(cc3[o+]c2cc(c(C)cc12)N(CC)CC)N(CC)CC)c(c4)S([O-])(=O)=O, 0
38
- Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl, 1
39
- ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl, 1
40
- C1(=C(C=C(N)C=C1)[N+](=O)[O-])NCCO, 0
41
- ClC(C(Cl)Cl)(Cl)Cl, 1
42
- O=CC(\Cl)=C(\Cl)C(O)=O, 0
43
- O=C(C4=CC(OC)=C(OC)C(OC)=C4)O[C@@H]1C[C@@]3([H])[C@@](C[C@](N5C3)([H])C2=C(CC5)C(C=C6)=C(C=C6OC)N2)([H])[C@H]([C@](OC)=O)[C@H]1OC, 1
44
- C1(C(=CC=C(C=1)NC(C(C)=C)=O)Cl)Cl, 0
45
- C([O-])(=O)CN(CC(=O)O)CCN(CC([O-])=O)CC([O-])=O.[Na+].[Na+].[Na+].[H]O[H].[H]O[H].[H]O[H], 0
46
- ClC1(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 0
47
- OC1=CC(=CC=C1)O, 0
48
- OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl, 1
49
- O=C1C2=C(C=CC=C2)C(=O)C(=C1Cl)Cl, 0
50
- ClC(C(Cl)(Cl)Cl)(Cl)Cl, 1
51
- CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CC(=O)O)C)C)C, 0
52
- O=[N+](C1=CC(=C(C(=C1)Cl)N)Cl)[O-], 0
53
- NC1=C(C=C(C=C1Cl)N)Cl, 1
54
- OC(=O)C(Cl)Cl, 1
55
- OC1=C(C=C(C(=C1CC2=C(C(=CC(=C2Cl)Cl)Cl)O)Cl)Cl)Cl, 0
56
- CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)C)C)C)C, 1
57
- ClC#CCl, 1
58
- C12C(C3C(CC1C3)NC(N(C)C)=O)CCC2, 0
59
- NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N, 1
60
- CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)CCCCCCCCCCCCCCC)C)C)C, 0
61
- C1N2CN3CN(C2)CN1C3, 0
62
- BrC(Br)Br, 1
63
- CCCC/C=N/N(C=O)C, 1
64
- Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45, 0
65
- N1=C(N=C(N(CO)CO)N=C1N(CO)CO)N(CO)CO, 1
66
- O=C(OCC)C4=C(C=CC=C4)C(C(C=C(C)C(NCC)=C3)=C3O1)=C(C=C2C)C1=C/C2=N/CC.Cl, 0
67
- ClC1=C(C=CC=C1)Cl, 0
68
- FC(C(F)Cl)(OC(F)F)F, 0
69
- [O-][N+](=O)C1=C(Cl)C(=C(Cl)C(=C1)[N+]([O-])=O)Cl, 0
70
- CCCCCNN.[H]Cl, 1
71
- ClC1=CC=C(C=C1)Cl, 1
72
- CCCCC/C=N/N(C=O)C, 1
73
- C(C(F)(Cl)Cl)(F)(F)Cl, 0
74
- O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC, 1
75
- ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N, 1
76
- ClC(C(=O)O)(Cl)Cl, 1
77
- C1=C(C=CC(=C1)C(C2=CC=C(N)C(=C2)C)=C3C=CC(=N)C=C3)N.[H]Cl, 0
78
- OC(=O)\C=C/C(O)=O.C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3, 0
79
- FC(F)Cl, 0
80
- O=S(O)(O)=O.O[C@@H]([C@H](C)NC)[C@@]1=CC=CC=C1.O[C@@H]([C@H](C)NC)[C@@]2=CC=CC=C2, 0
81
- NC1=C(C=C(C=C1Cl)Cl)Cl, 1
82
- C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl, 1
83
- CN1CC[C@H]2OC(=O)C3(C[C@@H](C)[C@@](C)(O)C(=O)OC\C(=C\C1)C2=O)O[C@@H]3C, 1
84
- ClCC1CO1, 1
85
- O=C(N(CCCCCC)N=O)N, 1
86
- O=C([C@](C(C=C4OC)=C(C=C4OC)OC3)([H])[C@]3([H])O2)C(C=C5)=C2C1=C5O[C@@H]([C@@](C)=C)C1, 0
87
- CC(=O)NC1=CC=C(C=C1)OCC, 1
88
- C([N+](C)(C)C)CCl.[Cl-], 0
89
- ClC1=CC2=C(C=C1)OC3=C(C=CC(=C3)Cl)O2, 0
90
- OC1=C(C=CC(=C1)O)CCCCCC, 0
91
- OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O.O=S(O)(O)=O, 0
92
- CN1N(C2=CC=CC=C2)C(=O)C=C1C, 1
93
- FC(F)(Cl)Cl, 0
94
- ClC(CCl)Cl, 1
95
- NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl, 1
96
- FCCl, 1
97
- CC(Cl)Cl, 0
98
- CCC1CO1, 1
99
- CC(Cl)(Cl)Cl, 0
100
- O=C(O[C@@H]5CC([C@@](CC5)(C)[C@]([H])3CC4)=CC[C@@]3([H])[C@@]2([H])[C@@]4(C)[C@]([C@H](C)CCCC(C)C)([H])CC2)CC1=CC=C(N(CCCl)CCCl)C=C1, 1
101
- ClC(Cl)Cl, 1
102
- ClCCCl, 1
103
- ClC(=CCl)Cl, 1
104
- OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O, 0
105
- ClCOC, 1
106
- ClC1=C(C=CC(=C1)Cl)O, 0
107
- C12=C(C(=O)NS1(=O)=O)C=CC=C2, 0
108
- OC1(=C(O)C(=O)O[C@H]1[C@@H](C[O-])O).[Na+], 0
109
- C1(C=CC=CN=1)CCl.Cl, 0
110
- FC(Cl)(Cl)Cl, 0
111
- O=C(O[C@H](CC)[C@](O)(C)[C@H](O)[C@@H](C)C2=O)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@H](C)[C@H]([C@@](O)(C)C[C@H]2C)O[C@H]1[C@H](O)[C@@H]([N@H+](C)C)C[C@@H](C)O1.[O-]C(CCCCCCCCCCCCCCCCC)=O, 0
112
- C1(=CC=CN=C1)CCl.[H]Cl, 1
113
- O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl, 1
114
- C1(CCNC(NC(N)=N)=N)=CC=CC=C1.[H]Cl, 0
115
- ClC1=C(OC(C)C(O)=O)C=CC(Cl)=C1, 0
116
- C1=C(Cl)C=C3C(=C1)N4C(CN=C3C2=CC=CC=C2)=NN=C4, 0
117
- OC1=C(C=C(C=C1Cl)Cl)Cl, 1
118
- C=CCC1=CC=C2C(=C1)OCO2, 1
119
- O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC, 1
120
- ClC1=C(C=C(C=C1)Cl)OC(C(=O)O)C, 0
121
- ClC1=C(C=C(C(=C1)Cl)Cl)OC(C(=O)O)C, 0
122
- C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+], 1
123
- O=S(=O)(C1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl, 0
124
- ClC1=C(C=CC(=C1)Cl)OCC(=O)O, 0
125
- ClCCN(CCCl)C1=CC=C(CC(OC3=CC=C(C4=C3)[C@]2([H])[C@](CC4)([H])[C@@](CC[C@@H]5OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)([H])[C@]5(C)CC2)=O)C=C1, 1
126
- ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O, 0
127
- C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3, 1
128
- OC1=CC=CC=C1, 0
129
- O=C(N(C)C)NC1=CC=C(C=C1)Cl, 1
130
- ClC1=C(C=CC(=C1)Cl)OCC(=O)OCCCC, 0
131
- O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O, 1
132
- ClC4=C(C=CC=C4)C2=NC(C)C1=NN=C(C)N1C3=C2C=C(CCC5=CC=C(CC(C)C)C=C5)S3, 0
133
- O=C([C@H](CO)[C@]2=CC=CC=C2)O[C@@H]1C[C@H](N4C)[C@@H](O3)[C@@H]3[C@@H]4C1.Br.O.O.O, 0
134
- N1C2=C(C=CC=C2)SC3=CC=CC=C13, 0
135
- C(N)(=O)OC(C#C)(C1C=CC=CC=1)C2C=CC(=CC=2)Cl, 1
136
- ClC1=CC(=CC=C1OCC(=O)OC(C)C)Cl, 0
137
- ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl, 1
138
- ClC1=CC(=C(C=C1SC2=CC=C(C=C2)Cl)Cl)Cl, 0
139
- ClC1=C(C=CC(=C1)NC(=O)N(C)C)Cl, 0
140
- ClCC(Cl)CCl, 1
141
- ClC([N+](=O)[O-])(Cl)Cl, 0
142
- ClC1=C(C=CC(=C1)Cl)OS(=O)(=O)C2=CC=CC=C2, 0
143
- NC(CCSCC)C(=O)O, 1
144
- S=C=NC1=CC=CC=C1, 0
145
- C=C(Cl)C=C, 1
146
- CC(Cl)CCl, 1
147
- OCCN(CCO)CCO, 1
148
- O=P(OC=C(Cl)Cl)(OC)OC, 1
149
- [O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O, 1
150
- O=C1N(C2=CC=CC=C2)N=C(C1)C, 0
151
- ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N, 1
152
- O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-], 1
153
- S=C(S[Se](SC(=S)N(C)C)(SC(=S)N(C)C)SC(=S)N(C)C)N(C)C, 0
154
- C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2, 0
155
- CC1=CC(NC2=C1C=C(C=C2)OCC)(C)C, 0
156
- NC1(=CC=C(C=C1)NC2=CC=CC=C2).[H]Cl, 0
157
- O=NN(C)CCCCCCCCCCCC, 1
158
- S=C(NC1CCCCC1)NC1CCCCC1, 0
159
- O=C(OCC)C=C, 1
160
- O=C(C(C)=C2C)C(C(CCCCCC(O)=O)C1=CC=CC=C1)=C(C)C2=O, 0
161
- [Se]=S, 1
162
- OC(=O)CCCC\C=C(\c1cccnc1)c2ccccc2, 0
163
- O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(CCCl)N=O, 1
164
- C13CC(C4C3O4)C2C1C5C(O5)C2, 0
165
- CCO, 1
166
- CC1=CC(=C(C=C1C)N)C, 1
167
- NC(=S)NC1=CC=CC=C1, 0
168
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169
- [O-]\[N+](CC)=N/CC, 1
170
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171
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172
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173
- C1=CC=CC(=C1)CCN(C)N=O, 1
174
- O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC, 0
175
- ClC6C4(Cl)C3C1C5C(C3C2OC12)C4(Cl)C(Cl)(Cl)C56Cl, 0
176
- [O-]\[N+](CC)=N/C, 1
177
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178
- O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC, 1
179
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180
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181
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182
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183
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184
- NC1=CC=C(C=C1)N, 0
185
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186
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187
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188
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189
- C1N(C(OC1)=O)N=O, 1
190
- S=P(OC1=NC(=C(C=C1Cl)Cl)Cl)(OCC)OCC, 0
191
- C1(SC2=C(C(=CC(=C2)Cl)Cl)[O-])(=C(C(=CC(=C1)Cl)Cl)[O-]).[Na+].[Na+], 0
192
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193
- CC(=O)[O-].[O-]C(=O)C.[O-]C(=O)C.[Cr+3], 0
194
- .[Na+].[Cl-], 0
195
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196
- O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O, 1
197
- [Na+].[O-]Cl=O, 0
198
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199
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200
- C1(CSCCNC(NC)=NC#N)=C(C)NC=N1, 0
201
- O=C([O-])C(C(/C(CC([O-])=O)=C([C@@H](CCC([O-])=O)[C@@H]5C)\N=C5/C=C4\[N-]\C(C(C=C)=C4C)=C3)=N2)=C(C)/C2=C/C1=C(CC)C(C)=C/3[N-]1.[Na+].[Na+].[Na+].[Cu+2], 0
202
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203
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204
- C1([C@H](CNC)O)(=CC(=CC=C1)O).[H]Cl, 0
205
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206
- NC(=O)N(CC)N=O, 1
207
- O=NN(CC=C1)CC1, 1
208
- O.[Na+].O.O.CCN(CC)C([S-])=S, 0
209
- S=C(S[Te](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)SC(=S)N(CC)CC)N(CC)CC, 0
210
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211
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212
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213
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214
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215
- O(C1=CC=CC=C1)CC2CO2, 1
216
- OCCBr, 1
217
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218
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219
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220
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221
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222
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223
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224
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225
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226
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227
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228
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229
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230
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231
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232
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233
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234
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235
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236
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237
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238
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239
- O=[C@](O[C@H](O[C@H](CO)[C@H]1O)[C@H](O)[C@H]1O)[C@@]5(C)[C@](CC3)([H])[C@](CCC5)(C)[C@@](CC4)([H])[C@@](C2)3C[C@]4(O[C@H]6[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@@]2=C, 0
240
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241
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242
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243
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244
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245
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246
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247
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248
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249
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250
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251
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252
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253
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254
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255
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256
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257
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258
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259
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260
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261
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262
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263
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264
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265
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266
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267
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268
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269
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270
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271
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272
- P, 0
273
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274
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275
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276
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277
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278
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279
- S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Cu+2], 0
280
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281
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282
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283
- N1=CC=CC2=CC=CC(=C12)O[Cu]OC3=CC=CC4=CC=CN=C34, 0
284
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285
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286
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287
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288
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289
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290
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291
- OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C, 1
292
- O=C1OC2=C(C=CC=C2)C=C1, 1
293
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294
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295
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296
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297
- [O-]S(S(=O)[O-])(=O)=O.[K+].[K+], 0
298
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299
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300
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301
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302
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303
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304
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305
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306
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307
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308
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309
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310
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311
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312
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313
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314
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315
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316
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317
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318
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319
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320
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321
- [N+].C1(N(N=O)[O-])=CC=CC=C1, 1
322
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323
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324
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325
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326
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327
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328
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329
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330
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331
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332
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333
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334
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335
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336
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337
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338
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339
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340
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341
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342
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343
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344
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345
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346
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347
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348
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349
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350
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351
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352
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353
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354
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355
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356
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357
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358
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359
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360
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361
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362
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363
- [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, 0
364
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365
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366
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367
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368
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369
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370
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371
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372
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373
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374
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375
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376
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377
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378
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379
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380
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381
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382
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383
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384
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385
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386
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387
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388
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389
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390
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391
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392
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393
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394
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395
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396
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397
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398
- O.O=C(Nc3cccc1c3O/C(=C\C1=O)C2=N\N\N=N2)c5ccc(OCCCCc4ccccc4)cc5.O=C(Nc3cccc1c3O/C(=C\C1=O)/C=2N\N=N/N=2)c5ccc(OCCCCc4ccccc4)cc5, 0
399
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400
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401
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402
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403
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404
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405
- O=C([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N)OC, 0
406
- CC(OC(=O)OC1CCCCC1)OC(=O)c5cccc6nc(OCC)n(Cc2ccc(cc2)c3ccccc3C\4=N\N=N/N/4)c56, 0
407
- [Ni], 0
408
- O=C(CCC(=O)O)NN(C)C, 1
409
- OC(=O)C1=C(C=CC=C1)OC(=O)C, 0
410
- C([O-])(C)=O.[O-]C(C)=O.[Ni+2], 0
411
- O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N, 1
412
- OCC(=O)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)/C=C\[C@]1(C)[C@H]4C(=O)C[C@@]23C, 0
413
- CN(C1=CC=CC=C1)N=O, 1
414
- O=C1CCCCCN1, 0
415
- ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl, 0
416
- C1=CC=C(C(C(=O)OC)C2N(N=O)CCCC2)C=C1, 0
417
- S=C(N(CCCC)CCCC)S[Ni]SC(=S)N(CCCC)CCCC, 0
418
- OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC, 1
419
- ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl, 1
420
- CC1=CC=CC=C1OCC(O)CNCCN2/C=C(/C)C(=O)NC2=O.[H]Cl, 0
421
- CN(CCCCCCCCCCC)N=O, 1
422
- O=S(=O)([O-])[O-].O.O.O.O.O.O.[Ni+2], 0
423
- C1=CC=C5C(=C1)N(CC2=CC=C(F)C=C2)C(NC4CCN(CCC3=CC=C(OC)C=C3)CC4)=N5, 0
424
- C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2, 1
425
- ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl, 1
426
- O=NN1CCOCC1, 1
427
- NC(=O)C1=CC=CN=C1, 0
428
- CC(C)NCC(O)COC1(=CC=C(C=C1)CC(=O)N).[H]Cl, 0
429
- O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl, 1
430
- ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl, 1
431
- C1=CC=C(C=[N+]1[O-])C2CCCN2N=O, 1
432
- ClC1=NC(=NC(=N1)NC(C)C)NCC, 1
433
- C(NN)(N)=O.Cl, 1
434
- BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br, 1
435
- O=NN(CCC1)C(C1)C(=O)O, 0
436
- CN(CCC2)[C@@H]2[C@]1=CN=CC=C1, 0
437
- O=C(O[C@@H]2C[C@@H](CC3)N(C)[C@H]3C2)C(CO)C1=CC=CC=C1, 0
438
- NC(=O)NNC1=CC=CC=C1, 1
439
- O=NN(CCN1)CC1, 1
440
- CN(CCC2)[C@@H]2[C@]1=CN=CC=C1.Cl, 0
441
- N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl, 1
442
- O[As](=O)(C1=CC=C(C=C1)NC(=O)N)O, 0
443
- CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl, 1
444
- NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12, 1
445
- OC(=O)C1=CC=CN=C1, 0
446
- CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)COC(=O)C)S[Au]=P(CC)(CC)CC)OC(=O)C, 0
447
- O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3, 1
448
- CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N, 1
449
- O=C(C1=CC=CN=C1)NN, 1
450
- N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O, 1
451
- C12C3=C(C=CC=C3)NC1=CC=CC=2, 1
452
- N1(C2C(SC3=C1C=CC=C3)=CC=CC=2)CC(N(C)C)C.[H]Cl, 0
453
- O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C, 0
454
- O=NN1CCCCC1, 1
455
- C1=CC=C2C(=C1)C=C(C=C2)C(CNC(C)C)O, 0
456
- OC(C(C=CC=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=C(C)S3)=O, 0
457
- CC(=O)O[C@@H]3C\C4=C\C[C@@H]2[C@H](CC[C@]1(C)C(=O)CC[C@H]12)[C@@]4(C)CC3, 1
458
- O=NN1CCC[C@H]1[C@@](O)=O, 0
459
- C12=C(C=CC(=C1)C(CNC(C)C)O)C=CC=C2.[H]Cl, 0
460
- OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O, 1
461
- [O-][N+](C1=CN=C(NC(NCC)=O)S1)=O, 1
462
- Br/C(Br)=C/[C@H]3[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc1ccccc1)c2)C3(C)C, 0
463
- [O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O, 1
464
- O=NN1CCCC1, 1
465
- O=S1(=O)CCCO1, 1
466
- OC(CC(C1)C)C(C1)C(C)C, 0
467
- O=[N+]([O-])[O-].[Na+], 0
468
- ClC(Cl)(Cl)Cl, 1
469
- CC1SC(SC(N1N=O)C)C, 1
470
- ClC1=NC(=NC(=N1)NC(C)C)NC(C)C, 0
471
- N(C(=O)N)(N=O)CC(=O)O, 1
472
- O=NN1CCSCC1, 1
473
- O=C1CCO1, 1
474
- [O-][N+](C1=CC=CC(C2C(C(OC3CN(C(C5=CC=CC=C5)C4=CC=CC=C4)C3)=O)=C(NC(C)=C2C(OC(C)C)=O)N)=C1)=O, 0
475
- BrC(C(=O)NC(=O)N)(CC)CC, 0
476
- CC1=C(C=CC=C1)N=O, 1
477
- OC(COC1=CC=CC2=C1C=CC=C2)CNC(C)C.[H]Cl, 0
478
- SC1=NC2=C(C=CC=C2)S1, 1
479
- OC(=O)CN(CC(=O)O)CC(=O)O, 1
480
- [Na+].[N-]=[N+]=[N-], 0
481
- CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C, 0
482
- N#[N+][O-], 0
483
- O=C(N(CCCC)CC)SCCC, 0
484
- [S-]C1=NC(C=CC=C2)=C2S1.[S-]C3=NC(C=CC=C4)=C4S3.[Zn+2], 0
485
- O=C1C2=C(C=CC=C2)N=NN1CSP(=S)(OC)OC, 0
486
- C1(/N=N/C2=CC=CC=C2)=CC=CC=C1, 1
487
- N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O, 1
488
- C[N+](=NC)[O-], 1
489
- O=C1C[C@H](C\C=C1\C)C(C)=C, 0
490
- O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1, 0
491
- O=N[O-].[Na+], 1
492
- [N+](=N/CCC)(/CCC)[O-], 1
493
- OC1=C(C=CC=C1)O, 1
494
- CC(N(C1=CC=CC2=C1CC3=C2C=CC=C3)C(C)=O)=O, 1
495
- S=C1NC=NC2=C1N=CN2, 0
496
- O=[N+](C1=CC(=C(C=C1)OC)N)[O-], 1
497
- C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2, 1
498
- C1(=C(C=CC(=C1)NC(N(CC)CC)=O)OCC(CNC(C)(C)C)O)C(C)=O, 0
499
- O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-], 1
500
- CC(=O)NNC(=O)C, 0
501
- COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3, 0
502
- O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O, 1
503
- [O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O, 1
504
- O=C(C1=C(C=CC=C1)C(=O)OCC=C)OCC=C, 0
505
- ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl, 0
506
- CN(C)CCN(CC1=CC=CO1)C2=CC=CC=N2, 0
507
- N(N)(CC=C)CC=C, 1
508
- CC(=O)[O-].[O-]C(=O)C.[Ba+2], 0
509
- N(NCC=C)CC=C.[H]Cl.[H]Cl, 1
510
- CN(C)CCN(CC1=CC=CS1)C2=CC=CC=C2, 0
511
- O=C(C)NCC1=NC(=NO1)C2=CC=C(O2)[N+]([O-])=O, 1
512
- [Cl-].[Ba+2].[Cl-].O.O, 0
513
- ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl, 1
514
- C=CCN(CC=C)N=O, 1
515
- C(C\C=C/CCCCCCCC)CCCCCC(=O)[O-].[Na+], 0
516
- CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl, 1
517
- NC2=NC(C3=CC=CC=C3)=C(CCOCC)C1=NC=NN12, 1
518
- CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O, 1
519
- NC1C=CC2=C(N=1)NC3=CC=CC=C23, 1
520
- O=C(C1=CC(=CC=C1O)/N=N/C2=CC=C(C=C2)C(=O)O)O, 0
521
- C1(=C(/C=C/C2=C(S(=O)(=O)[O-])C=C(C=C2)N)C=CC(=C1)N)S(=O)(=O)[O-].[Na+].[Na+], 0
522
- CC1=C(SSC1=S)C2=CN=CC=N2, 0
523
- [O-][N+](C2=CC=C(O2)C1=CSC=N1)=O, 1
524
- CC=O, 1
525
- O=CC1=CC=CC=C1, 1
526
- O=C1C(=C(C(=O)C(=C1Cl)Cl)Cl)Cl, 0
527
- NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O, 1
528
- N/1C(N(\C=C\1)C)=S, 1
529
- [O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O, 1
530
- CC=NN(C)C=O, 1
531
- C1=CC=CC=C1, 1
532
- ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12, 1
533
- NC1=CC=C(C=C1)/N=N/C2=CC=C(C=C2)N, 0
534
- NC(C(=O)O)CCSC, 0
535
- [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O, 1
536
- ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O, 1
537
- NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C, 0
538
- CC(=O)N, 1
539
- NC1=CC=C(C2=CC=C(N)C=C2)C=C1, 1
540
- O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C, 1
541
- NC2=CC=C(C(OC)=C2)\N=N/C1=CC=CC=C1, 0
542
- C1(=CC=C(C=C1)O)NC(C)=O, 1
543
- C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl, 1
544
- O[As](=O)(C1=CC(=C(C=C1)O)[N+](=O)[O-])O, 0
545
- O=S(=O)(C1=CC=C(C=C1)C(=O)C)NC(=O)NC2CCCCC2, 0
546
- C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5, 1
547
- C12(=C(C=C(C=C1C=CC(=C2/N=N/C3=CC=CC=C3)O)S(=O)(=O)[O-])S(=O)(=O)[O-]).[Na+].[Na+], 0
548
- NC1=C(C=C2C3=C(C=CC=C3)OC2=C1)OC, 1
549
- O=[N+](C1=CC(=C(C=C1)N)N)[O-], 0
550
- O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].Cl[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+], 0
551
- CC#N, 0
552
- ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl, 0
553
- O=[N+](C1=CC(=C(C=C1)C)N)[O-], 1
554
- C1(=CC=CC=C1)C(=O)[O-].[Na+], 0
555
- C1=COC2=C1C=CC=C2, 1
556
- ClCl, 0
557
- O=C(C(=NOC(=O)NC)SC)N(C)C, 0
558
- COC1=CC=C(C=C1)O, 1
559
- NC1=NC(=NC(=N1)N)C2=CC=CC=C2, 0
560
- ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3, 1
561
- O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-], 1
562
- C1=CC=C(C(OC)C(=O)O)C=C1, 0
563
- NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl, 1
564
- O=C(C)NC3=CC=C(C2=C3)C1=C(C2=O)C=CC=C1, 1
565
- O=[N+](C1=CC=C(C=C1)N)[O-], 0
566
- N(NC(C)=O)C1=CC=C(C=C1)CO, 1
567
- C1=CC=CC(=C1)C(C(C2=CC=CC=C2)=O)O, 0
568
- O=C1OC(O)C(C(Cl)Cl)=C1Cl, 1
569
- N(NC(C)=O)C(C1=CC=NC=C1)=O, 1
570
- O=C1C=CC(=O)C=C1, 1
571
- COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2, 1
572
- COC1=C(C=CC=C1)[N+](=O)[O-], 1
573
- O=C1C(C(=O)OC(=C1)C)C(=O)C, 0
574
- N1=C(SSC2=NC3=C(C=CC=C3)S2)SC4=C1C=CC=C4, 0
575
- ClC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], 0
576
- [O-]\[N+](C)=N/CC, 1
577
- O=[N+](C1=CC(=C(C=C1)C(=O)O)N)[O-], 0
578
- C1(NNC(C)=O)=CC=CC=C1, 1
579
- N1C2=C(C=CC=C2)N=N1, 0
580
- O=C(N(CC(C)=O)N=O)NCCCl, 1
581
- N[C@@H](C\C1=C\N=C/N1)C(O)=O.Cl, 0
582
- CBr, 0
583
- O=[N+](C1=CC=CC=C1)[O-], 1
584
- ClC(C1=CC=CC=C1)(Cl)Cl, 1
585
- N(C(=O)N)(N=O)CC(C)=O, 1
586
- CC(OC)(C)C, 1
587
- O=[N+](C1=CC2=C(C=C1)NC=N2)[O-], 1
588
- O=C(C1=CC=CC=C1)NN, 1
589
- NN, 1
590
- NC(=O)OC, 1
591
- ClC1=C(C=CC=C1)[N+](=O)[O-], 1
592
- C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O, 1
593
- OC(CNC(C)C)COC1=CC=CC=C1OCC=C.Cl, 0
594
- OS(=O)(=O)O.NN, 1
595
- O=C(NN)OC, 0
596
- O=[N+](C1=CC=C(C=C1)Cl)[O-], 1
597
- NC1=CC=C(C=C1)OC2=CC=C(C=C2)N, 1
598
- C1(N=C(SC=1)NN)C2=CC=C(C=C2)N, 1
599
- O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC, 1
600
- Cl.O=P1(OCC(C)(C)CO1)C\4=C(/C)NC(/C)=C(/C(=O)OCCN(Cc2ccccc2)c3ccccc3)C/4c5cccc(c5)[N+]([O-])=O.CCO, 0
601
- NC1=C(C=CC(=C1)N)Cl, 1
602
- S=C(N1CCOCC1)SN1CCOCC1, 1
603
- NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O, 1
604
- [K+].C1(=CC=C2C(=N1)N(C=C(C2=O)C([O-])=O)C)/C=C/C3=CC=C(O3)[N+]([O-])=O, 1
605
- O=[N+](CC)[O-], 0
606
- CC(=O)OCC1=CC=CC=C1, 1
607
- NC1=C(C=CC(=C1)Cl)N, 1
608
- N1=C(SC2=C1C=CC=C2)SN3CCOCC3, 0
609
- NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1, 1
610
- OCC1=CC=CC=C1, 0
611
- Nc1cc(Cl)c(N)cc1.OS(O)(=O)=O, 0
612
- O=C1[C@](C(O)=C2[C@@]3([H])[C@@](O)(C)C4=C(C(O)=CC=C4)C2=O)(O)[C@]([C@H]3O)([H])[C@H](N(C)C)C(O)=C1C(N)=O.Cl, 0
613
- O=C(O)Cc1ccc(cc1)NC(C)=O, 0
614
- ClCC1=CC=CC=C1, 1
615
- ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-], 1
616
- ClC1=C(C=CC(=C1)N)C, 0
617
- O=C(OC)C1=C(C)NC(C)=C(C(OCC(C)(C)CN(CC3=CC=CC=C3)C)=O)C1C2=CC([N+]([O-])=O)=CC=C2F.Cl, 0
618
- [O-][N+](=O)c1ccc2c3ccccc3Cc2c1, 1
619
- OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-], 1
620
- NC1=CC(=CC=C1C)Cl, 1
621
- CN(N)C=O, 1
622
- O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-], 1
623
- C1(=CC=C(NN)C=C1)C(O)=O.[H]Cl, 1
624
- C=CC=O, 0
625
- C1(=C(C=CC(=C1)Cl)N)C.[H]Cl, 1
626
- O=C(C3)C(C(O)=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)O4)=C2)=C2O[C@@H]3[C@@]1=CC(OC)=C(OC)C=C1, 0
627
- [O-][N+](=O)C1=CC=C(O1)C=NN2CCNC2=O, 1
628
- C=CC(OCC)OCC, 0
629
- C(CCl)(F)(F)F, 1
630
- N(C1=CC=CC=C1)NC2=CC=CC=C2, 1
631
- C=C/C=N/O, 0
632
- CN1C2=C(C(OC)=CC3=C2C=CC(O3)(C)C)C(C4=C1C=CC=C4)=O, 1
633
- NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1, 1
634
- ClC(Cl)C(F)(F)F, 1
635
- O=C(C(=C)C)OC, 0
636
- NC(=O)C=C, 1
637
- [Be+2].O=S(=O)([O-])[O-], 0
638
- O=S1(=O)C2=C(C=C(C(=C2)S(=O)(=O)N)Cl)NCN1, 0
639
- CS(=O)(=O)OC, 1
640
- [O-][N+](C)=O, 1
641
- ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C, 1
642
- OC(=O)C=C, 0
643
- OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4[C@@H](O)C[C@]23C, 0
644
- N=C(N(N=O)C)N[N+](=O)[O-], 1
645
- O=[N+](C1=C2C(=CC=C1)C=CC=C2)[O-], 0
646
- ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1, 1
647
- C=CC#N, 1
648
- O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-], 1
649
- O=C(OCC2=CC=CC(C3=CC=CC=C3)=C2C)C1C(C)(C)C1/C=C(Cl)/C(F)(F)F, 0
650
- OC1=CC=C(C=C1)O, 1
651
- C1=C(C=CC=C1)C2=CC=CC=C2, 0
652
- O=C(C1=CC=CC=C1)CCl, 0
653
- OC1=CC=C(C=C1)OCC2=CC=CC=C2, 0
654
- OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(O)=O)c(c1)c2ccccc2, 1
655
- ClCC(=O)C1=CC=C(NC(=O)C)C=C1, 0
656
- O=[N+](CCC)[O-], 0
657
- C12C(OC3=C(N=1)C(=CC=C3C)C(N[C@@H]4C(N[C@@H](C(N5[C@@H](CCC5)C(N(CC(N([C@H](C(O[C@H]4C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)=C(C(C(=C2C(N[C@@H]6C(N[C@@H](C(N7[C@@H](CCC7)C(N(CC(N([C@H](C(O[C@H]6C)=O)C(C)C)C)=O)C)=O)=O)C(C)C)=O)=O)N)=O)C, 1
658
- NC1=CC=C(C=C1)Cl, 0
659
- CC([N+](=O)[O-])C, 0
660
- NC(=O)CCCCC(=O)N, 0
661
- OCC(CO)(CBr)CBr, 1
662
- C1(=CC=C(Cl)C=C1)N.[H]Cl, 1
663
- C(C1C=CC=CC=1)(=O)N(N=O)C, 1
664
- OC(=O)CC[N+](=O)[O-], 0
665
- CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2, 1
666
- O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1, 1
667
- C1C(CC(CC1(OOC(C)(C)C)OOC(C)(C)C)(C)C)C, 0
668
- ClC1=CC=CC=C1C=C(C#N)C#N, 0
669
- C1(=CC(=CC(=C1N)C)C)C.[H]Cl, 1
670
- CN(N=O)C(=O)NCCC[C@H](N)C(O)=O, 1
671
- O=[N+](C1=CC=C2C3=C4C(=CC=C13)C=CC=C4C=C2)[O-], 1
672
- CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC, 0
673
- O=[N+](C1=CC2=CC=CN=C2C=C1)[O-], 0
674
- C12=C3C(C4=C(C(O3)=O)C(=O)CC4)=C(C=C1OC5C2C=CO5)OC, 1
675
- CC(CCl)OC(C)CCl, 1
676
- OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC, 1
677
- O=[N+](C1=CC=CC2=CC=CN=C12)[O-], 1
678
- O=C1C2=C(C=CC=C2C(=O)C3=C1C=CC=C3)O, 1
679
- S=P(OC1=CC=C(C=C1)[N+](=O)[O-])(OC)OC, 0
680
- N(CCCC(F)(F)F)(CCCC(F)(F)F)N=O, 1
681
- C1(OCC=C)=CC=C(CC(=O)O)C=C1Cl, 0
682
- CC(C1=C(C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])(C)C, 1
683
- O=C1N(CCC1)C, 1
684
- N1C(N(CC(C1=O)C)N=O)=O, 0
685
- CC(C=NOC(=O)NC)(SC)C, 0
686
- [O-][N+](C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1)=O, 0
687
- CNC1=NC=NC2=C1N=CN2, 0
688
- O=NN1CCC(=O)NC1=O, 1
689
- O=C(N(CCO)N=O)NCC, 1
690
- O=[N+](OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[O-], 1
691
- O[C@H]([C@@H]2O)[C@@H](O[C@@H]2CO)N1C(N=CN=C3NC)=C3N=C1, 0
692
- O=C(N(CCO)N=O)N, 1
693
- CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3, 0
694
- O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3, 0
695
- ClCOCCl, 1
696
- N(CC(CO)O)(CC(O)C)N=O, 1
697
- O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.[Mg+2], 1
698
- N(CC(CO)O)(CC(C)=O)N=O, 1
699
- O=C1C(NC(=O)N1)NC(=O)N, 0
700
- CC(C/C=N/N(C=O)C)C, 1
701
- O=C(N(CCCO)N=O)N, 1
702
- CC3=CC=C(C=C3)\C(C2=CC=CC=N2)=C/CN1CCCC1.O.Cl, 0
703
- C=CCO, 0
704
- C1=CC=C2C(=C1)N=C(N=C2N(CCO)CCO)C3=CC=C(S3)[N+]([O-])=O, 1
705
- OC1=C(C=CC(=C1)C)O, 1
706
- O=P(OCCCl)(OCCCl)OCCCl, 1
707
- C=CCCl, 0
708
- OC1=CC=CC2=CC=CN=C12, 0
709
- O=C(N(CCO)N=O)NCCCl, 1
710
- OC(C=C)C1=CC=C2OCOC2=C1, 1
711
- Oc1ccc(C[C@](C)(N)C(O)=O)cc1O.OC(=O)[C@@](C)(N)Cc1cc(O)c(O)cc1.O.O.O, 0
712
- O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br, 1
713
- C1CO1, 1
714
- C1(=C(C=CC(=C1)CCNC)OC(C(C)C)=O)OC(C(C)C)=O.[H]Cl, 0
715
- O=C(N(CC(C)O)N=O)NCCCl, 1
716
- O=C(CC(C)C)OCC=C, 1
717
- S=C1NCCN1, 1
718
- C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1, 1
719
- ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N, 1
720
- N(CC(C)O)(CCO)N=O, 1
721
- NC(=O)N(CC=C)N=O, 1
722
- O=C1NCCN1, 0
723
- FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1, 1
724
- N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O, 1
725
- [Na+].[Na+].S=C(NCCNC(=S)[S-])[S-], 0
726
- CS(=O)(=O)OCCCNCCCOS(C)(=O)=O.[H]Cl, 0
727
- CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N, 1
728
- S=C(N(C)C)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C, 0
729
- N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O, 1
730
- N(CC(=O)[O-])CC(=O)O.[Na+], 0
731
- ClCCl, 1
732
- CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1, 1
733
- C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C, 0
734
- O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2, 0
735
- CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC, 1
736
- OC(=O)CC1=CNC2=C1C=CC=C2, 0
737
- O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+], 0
738
- C12C(=C(C=CC=1NC(C)=O)S(=O)(=O)[O-])C=C(C(=C2O)/N=N/C3=C4C(=C(C=C3)/N=N\C5=CC=C(C=C5)S(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], 0
739
- O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC, 1
740
- O=C(NC2=C1C=C(C3=NNC(CC3)=O)C=C2)C1(C)C, 1
741
- O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N, 1
742
- NC1=C5C(C=C(S(=O)([O-])=O)C(/N=N/C6=CC=CC=C6)=C5O)=CC(S(=O)([O-])=O)=C1/N=N/C2=CC=C(C3=CC=C(/N=N/C4=C(N)C=C(N)C=C4)C=C3)C=C2.[Na+].[Na+], 1
743
- OC1=C(C=C(C=C1C(C)(C)C)C)CC2=CC(=CC(=C2O)C(C)(C)C)C, 0
744
- O=S(C1=C(/N=N/C2=CC=C(C3=CC=C(\N=N/C4=C(S(=O)([O-])=O)C=C5C(C(N)=CC(S(=O)([O-])=O)=C5)=C4O)C=C3)C=C2)C(O)=C(C(N)=CC(S(=O)([O-])=O)=C6)C6=C1)([O-])=O.[Na+].[Na+].[Na+].[Na+], 1
745
- O=[W](=O)([O-])[O-].[Na+].[Na+], 0
746
- C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl, 1
747
- CCNN.[H]Cl, 1
748
- CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl, 1
749
- C12C(=CC(=C(C=1O)/N=N/C3=C(C=C(C=C3)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S(=O)(=O)[O-])N)S(=O)(=O)[O-])OC)OC)S(=O)(=O)[O-])C=C(C=C2N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+], 1
750
- O=C(N(CC)N=O)NCCO, 1
751
- NC1=CC(S(=O)([O-])=O)=CC2=C1C(O[Cu]OC4=C(C=CC(C5=CC(O[Cu]OC7=C(C(S(=O)([O-])=O)=CC8=C7C(N)=CC(S(=O)([O-])=O)=C8)\N=N6)=C/6C=C5)=C4)\N=N3)=C/3C(S(=O)([O-])=O)=C2.[Na+].[Na+].[Na+].[Na+], 1
752
- N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1, 1
753
- O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N, 1
754
- O=C(O[C@H](CC)C(/C=C(C)/C=C/C4=O)CO[C@H](O[C@H](C)[C@H]2O)[C@H](OC)[C@@H]2OC)C[C@@H](O)[C@H](C)[C@H]([C@@H](CC=O)C[C@H]4C)O[C@H]1[C@H](O)[C@@H](N(C)C)[C@H](O[C@H](O[C@@H](C)[C@@H]3O)C[C@@]3(C)O)[C@@H](C)O1.OC(C)C(O)=O, 0
755
- O=C(N(CC)N=O)NCC(=O)C, 1
756
- CNN, 1
757
- O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N, 1
758
- O=S(=O)(C1=C(C=CC=C1)/C(=C2\C=C/C(=[N+](/CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)C=C2)C4=CC=C(C=C4)N(CC5=CC(=CC=C5)S(=O)(=O)[O-])CC)[O-].[Na+].[Na+], 0
759
- O=C1NC(=O)NC=C1, 1
760
- N#CN(CC)N=O, 1
761
- IC(I)I, 0
762
- N(C)[N+].S(=O)(=O)([O-])O, 1
763
- O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N, 1
764
- COc3ccccc3N2CCN(CCCN\C1=C\C(=O)N(C)C(=O)N1C)CC2, 0
765
- O=C(NCCCN(CC)CC)CN1N=CC(C3=CC=CC=C3)=C1C2=CC=CC=C2.O=C(O)/C([H])=C([H])/C(O)=O, 0
766
- NC1=NN=C(C2=CC=C([N+]([O-])=O)O2)S1, 1
767
- C(N)(N)=O, 0
768
- NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C, 1
769
- CC1=C2C(=CC=C1)C=CC=C2, 0
770
- C1(=C2/C(C3=CC(S(=O)(=O)[O-])=CC=C3N2)=O)/C(C4=CC(S(=O)(=O)[O-])=CC=C4N1)=O.[Na+].[Na+], 0
771
- NC(=O)OCC, 1
772
- CC(=O)O[C@H]\1CC[C@H]4C(=C/1)/CC[C@@H]2[C@@H]4CC[C@]3(C)[C@@](CC[C@@H]23)(C#C)OC(C)=O, 0
773
- NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C.[H]Cl, 1
774
- CC2=CC1=CC=CC=C1C=C2, 0
775
- C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O, 1
776
- O=S(=O)([O-])[O-].[V+2]=O, 0
777
- CCC1(C2=C(C3=C(C(=CC=C3)CC)N2)CCO1)CC(=O)O, 0
778
- O=C(O[C@@H]1CC[N+]2([O-])[C@@]([H])1C3=CC2)\C(C[C@@H](C)[C@](O)(CO)C(OC3)=O)=C([H])/C, 1
779
- CN[N+](=O)[O-], 1
780
- NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1, 1
781
- NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1, 1
782
- C1(=C(C=CC(=C1)N(CCO)CCO)NCCO)[N+]([O-])=O, 0
783
- OC1=C(C=C(C=C1)CC=C)OC, 0
784
- C1(C(OCC(C)C)=O)=CC=C(O)C=C1, 0
785
- OB(O)O, 0
786
- Cl.N#Cc1ccc(cc1)C3CCCc2cncn23, 0
787
- Br(=O)(=O)[O-].[K+], 1
788
- C(CCCN(N=O)C)(O)C1C=NC=CC=1, 1
789
- O=CCBr, 0
790
- O=C(C1=CC=CN=C1)CCCN(N=O)C, 1
791
- CC(=O)OC=C, 1
792
- [Na+].CN(C)c1ccc(/N=N/S([O-])(=O)=O)cc1, 0
793
- CC(CON=O)C, 1
794
- C=CBr, 1
795
- O.O.O.O.NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C(=O)N1)C\C2=C\N=C/N2, 0
796
- O=[N+](C1=CN=C(S1)N)[O-], 1
797
- ClC(Cl)Br, 1
798
- O=NN(C)C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O, 1
799
- NC(=O)OC=C, 1
800
- CC/C(C2=CC=CC=C2)=C(C1=CC=CC=C1)/C(C=C3)=CC=C3OCCN(C)C.OC(C(CC(O)=O)(O)CC(O)=O)=O, 1
801
- CCBr, 1
802
- S=P(OC1=CC(=C(C=C1)SC)C)(OC)OC, 0
803
- FC(C(OC(F)F)Cl)(F)F, 0
804
- C=CCl, 1
805
- O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N, 1
806
- O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N, 0
807
- O=C(NCO)C=C, 1
808
- C=CF, 1
809
- CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C, 1
810
- .[Cl-].[Fe+3].[Cl-].[Cl-], 0
811
- COC1C=C(C=CC=1C2NC3=CN=CC=C3N=2)S(C)=O, 1
812
- C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl, 1
813
- NCCS(O)(=O)=O, 0
814
- [Fe+3].O=C([O-])CC(O)(CC(=O)[O-])C([O-])=O.O.O.O.O, 0
815
- O=C(C1=CC=NC=C1)NN, 1
816
- CC1=CC2=CC=CN=C2C=C1, 0
817
- O=C(N1)N(C2OCCC2)C=C(F)C1=O, 0
818
- N(C)(C)C([S-])=S.[Fe+3].[S-]C(=S)N(C)C.[S-]C(=S)N(C)C, 0
819
- NC(=O)C1=CC=NC=C1, 0
820
- CC1=CC=CC2=CC=CN=C12, 0
821
- C=C(Cl)Cl, 1
822
- Cl/C2=C(\Cl)C3(Cl)C1C(Cl)OC(Cl)C1C2(Cl)C3(Cl)Cl, 0
823
- OC(=O)C1=CC=NC=C1, 0
824
- C=CC1=CC=C(C=C1)C, 0
825
- C=C(F)F, 0
826
- C1(C(NCC2CCCCN2)=O)=C(C=CC(=C1)OCC(F)(F)F)OCC(F)(F)F.CC(=O)O, 0
827
- COC1=C(O)C=CC(=C1)C=NNC(=O)C2=CC=NC=C2, 1
828
- NC1=CC=C(C=C1)C2=CC=CC=C2, 1
829
- CC1(CC(=CC(=O)C1)C)C, 1
830
- CN1C2=CC=C(C=C2C(=NC(C1=O)O)C3=CC=CC=C3)Cl, 0
831
- O=C(NC1=CC=CC(=C1)C(F)(F)F)N(C)C, 0
832
- NC3=CC1=C(C=C3)OC2=C1C=CC=C2, 1
833
- O=C1N(C=C)CCC1, 1
834
- CN1CCN(CC1)/C2=N/C3=CC=CC=C3SC4C=CC(C)=CC2=4, 0
835
- O=C(C(F)(F)F)NC1=CC3=C(C2=CC=CC=C2C3)C=C1, 1
836
- C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](/CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=C(C=C5)N(C)C.[Na+], 1
837
- ClCCN[P]1(=O)OCCCN1CCCl, 1
838
- N1(C(=CN=C1C)[N+](=O)[O-])CCO, 1
839
- OS(O)(=O)=O.OCCN(CCO)c1ccc(N)cc1, 0
840
- O[C@H]1[C@@H](NC(CO)CO)C[C@](O)(CO)[C@@H](O)[C@@H]1O, 0
841
- CC(=C)C=C, 1
842
- CC1=C(C(=CC(=C1)OC(=O)NC)C)N(C)C, 0
843
- C1(N=CNN=1)N, 1
844
- O=C(OC)C1=C(C)NC(C)=C(C(OCCC3=CC=C(N4CCN(C(C6=CC=CC=C6)C5=CC=CC=C5)CC4)C=C3)=O)C1C2=CC([N+]([O-])=O)=CC=C2.Cl.Cl, 0
845
- [Na+].[F-], 0
846
- OC(C)C, 0
847
- O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C, 1
848
- OC1=C(C=C(C=C1C(C)(C)C)C(C)(C)C)C(C)(C)C, 0
849
- OC(=O)CCCCCCCCCCN, 1
850
- NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl, 1
851
- NC1=CC=C(C=C1)C2=CC=C(C=C2)F, 1
852
- CC(OC1=CC=C(C=C1)NC2=CC=CC=C2)C, 0
853
- ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl, 1
854
- Cl.CC(C)(C)NCC(O)COc1cccc(C)c1C, 0
855
- Clc1c([N+]([O-])=O)c(Cl)c(Cl)c(OC)c1Cl, 0
856
- Cl.CC(=O)O[C@@H](CC)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2, 1
857
- O=C(NC1=CC=CC(=C1)Cl)OC(C)C, 0
858
- CC(C)C=O, 0
859
- ClC1=CC(=C(C=C1C2=C(C=C(C(=C2)Cl)N)Cl)Cl)N, 0
860
- O=C(C(C1=CC=CC=C1)(C2=CC=CC=C2)CC(N(C)C)C)CC.[H]Cl, 0
861
- N(=C(C=1)C)N(C(C)C)C=1OC(=O)N(C)C, 0
862
- C1(C[C@H]([C@@H]([C@H]1CCCCCCC(=O)OC)/C=C/CC(O)(CCCC)C)O)=O, 0
863
- ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2, 1
864
- CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2, 1
865
- O=C1C(=CNC(=O)N1)F, 1
866
- O=C(NC1=CC=CC=C1)OC(C)C, 0
867
- O=C(C(C)=C4N)C2=C(C4=O)[C@](COC(N)=O)([H])[C@@](N2C3)(OC)[C@@]1([H])N[C@@]31[H], 1
868
- CC(=O)O[C@@H]3CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]1C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O1)[C@H](N(C)C)[C@H]2O)C3OC, 0
869
- O=S(=O)(C1=CC(=C(C=C1Cl)Cl)Cl)C2=CC=C(C=C2)Cl, 0
870
- C1=C(C(=C(C=C1O)C)N(C)C)C, 0
871
- C(NC)CC(OC1=CC=C(C=C1)C(F)(F)F)C2=CC=CC=C2.[H]Cl, 0
872
- C/C=C/C1=CC2=C(C=C1)OCO2, 0
873
- O=[Mo](=O)=O, 1
874
- [N+].[O-], 0
875
- C1(C(=CC=C(C=1)C)C)N.[H]Cl, 1
876
- ClC(CCl)(Cl)Cl, 1
877
- O=C1N(C2=CC=CC=C2)N(C(=C1N(C)C)C)C, 0
878
- O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O, 0
879
- O=C1C(O)=COC(CO)=C1, 1
880
- ClC(C(Cl)Cl)Cl, 1
881
- C=O, 1
882
- O=S(O)(O)=O.C1(=CC=CC=C1CC(N)C).C2=CC=CC=C2CC(N)C, 0
883
- CC(=C)C#N, 0
884
- ClC(=C(Cl)Cl)Cl, 1
885
- O=NN(CCN(C)C)C(=O)[NH2+]CC.[O-]N=O, 1
886
- [H][C@@]12[C@]([H])(NC([C@H](N)C3=CC=CC=C3)=O)C(N1[C@@H]([C@@](O)=O)C(C)(C)S2)=O.O.O.O, 0
887
- O=C(O)COC1=C(C)C=C(Cl)C=C1, 0
888
- OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C, 1
889
- O=C(N(CCCCC)N=O)N, 1
890
- CCC(C)=NO, 1
891
- C1=CC=C(NC(=O)C(/N=N/C2=C(Cl)C=C(C3=CC(Cl)=C(/N=N/C(C(=O)NC4=CC=CC=C4)C(=O)C)C=C3)C=C2)C(=O)C)C=C1, 0
892
- ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl, 1
893
- O(C)c1cc(CC=C)ccc1OC, 1
894
- ClC1=CC(Cl)=C(/N=N/C(C(=O)NC2=C(C=C(C3=CC(C)=C(NC(=O)C(/N=N/C4=C(Cl)C=C(Cl)C=C4)C(=O)C)C=C3)C=C2)C)C(=O)C)C=C1, 0
895
- CC1=NC=CN1, 1
896
- C1(C2=CC=C(C(=C2)Cl)N=NC(C(C)=O)C(=O)NC3=C(C=C(C(=C3)OC)Cl)OC)=CC(=C(C=C1)N=NC(C(C)=O)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl, 0
897
- Cl.CN(C)[C@@H]2C(\O)=C(\C(N)=O)C(=O)[C@@]3(O)C(/O)=C4/C(=O)c1c(cccc1O)[C@@](C)(O)[C@H]4C[C@@H]23, 0
898
- C/C=C/C1=CC=C(C=C1)OC, 0
899
- [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O, 1
900
- [H][C@]12N(CC=C2COC([C@@](O)(C(O)(C)C)[C@H](C)OC)=O)CC[C@@H]1OC(\C(C)=C/C)=O, 1
901
- S=C(N(CC)CC)SSC(=S)N(CC)CC, 0
902
- S=C([S-])NCCNC([S-])=S.[Zn+2], 0
903
- O[C@H]1[C@@H]([C@H](O)CO)O[C@H]2[C@@H]1O[C@@H]([C@@](Cl)(Cl)Cl)O2, 0
904
- O=C([O-])C(NN1C2=CC=C(S(=O)([O-])=O)C=C2)=C(/N=N/C3=CC=C(S(=O)([O-])=O)C=C3)C1=O.[Na+].[Na+].[Na+], 0
905
- ClC1=NC(=NC(=N1)NC2=CC=CC=C2Cl)Cl, 0
906
- O=CNN, 1
907
- [O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2], 1
908
- O=S(C1=CC=C2C(C=CC(O)=C2\N=N/C3=CC=C(S(=O)([O-])=O)C=C3)=C1)([O-])=O.[Na+].[Na+], 0
909
- C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl, 1
910
- S=C(S[Pb]SC(N(C)C)=S)N(C)C, 0
911
- F/C(F)=C(\F)F, 1
912
- [N+](=O)([O-])c1ccccc1C, 1
913
- O=C(N(C)C)Cl, 1
914
- O=C(C[C@@H]([C@@](O)=O)CC(O)=O)O[C@H]([C@@H](C)CCCC)[C@@H](C[C@H](C)C[C@@H](O)CCCC[C@@H](O)C[C@H](O)[C@@H](N)C)OC(C[C@@H]([C@@](O)=O)CC(O)=O)=O, 1
915
- OCCNC1=C(OCCO)C=C([N+]([O-])=O)C=C1, 0
916
- C(S)(=S)N(C)C.N(C)C, 0
917
- O=C2C1=C(CCC2)C(OC[C@@H](O)CNC(C)(C)C)=CC=C1.Cl, 0
918
- O=C(O)\C=C/C(O)=O.O=C(NC3CC(N4C)CCC4C3)C1=C2C(CC(C)(C)O2)=CC(Cl)=C1, 0
919
- OC2=C1[C@@](C=C(C)CC3)([H])[C@]3([H])C(C)(C)OC1=CC(CCCCC)=C2, 0
920
- NC1=CC=CC=C1[H]Cl, 1
921
- C[N+](CCCCCCCCCCCC)(C)[O-], 0
922
- C1=COC=C1, 1
923
- C1CCCO1, 1
924
- C1(=C(C=CC=C1)N)OC.[H]Cl, 1
925
- O=S(\N=C(NCCSCC2=CC=C(CNC)O2)/NCC(C1=CC=C(O)C=C1)O)(C)=O, 1
926
- CN(C=O)C, 0
927
- O=CC1=CC=CO1, 1
928
- O=C(O)CC[C@@H](C)[C@]3([H])[C@](CC2)(C)[C@](CC3)([H])[C@@](CC4)([H])[C@@]2([H])[C@]1(C)[C@@]4([H])C[C@H](O)CC1, 0
929
- C1(=CC=C(N)C=C1)OC.[H]Cl, 0
930
- O=C3C[C@@H]4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](C)(O)CC[C@@H]12)[C@@]4(C)C\C3=C\O, 1
931
- CN(C)N, 1
932
- OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O, 1
933
- C1=CC=CC=C1C(COC(N)=O)COC(N)=O, 1
934
- NC1=C(C=CC=C1)C(=O)O, 0
935
- N(NC)C.[H]Cl.[H]Cl, 1
936
- O=C1C2=C(C=CC=C2)C(=O)C3=C1C=CC=C3, 0
937
- [O-][N+](C2=CC=C(O2)C1=CSC(NN(C)C)=N1)=O, 1
938
- S=C([S-])N(CCCC)CCCC.[S-]C(N(CCCC)CCCC)=S.[Zn+2], 0
939
- [Cl-].OC[P+](CO)(CO)CO, 0
940
- C1(=N\CCN/1)C(C)OC2C(=CC=CC=2Cl)Cl.[H]Cl, 0
941
- [O-][N+](=O)N(C)C, 1
942
- S=C([S-])N(CC)CC.[S-]C(N(CC)CC)=S.[Zn+2], 0
943
- OC[P+](CO)(CO)CO.[O-]S([O-])(=O)=O.OC[P+](CO)(CO)CO, 0
944
- CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl, 1
945
- OC(=O)C1=NN(C2=C1C=CC=C2)CC3=CC=C(C=C3Cl)Cl, 0
946
- S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2], 1
947
- S=C(N(C)C)SSC(=S)N(C)C, 0
948
- NN(C=O)CCC, 1
949
- O=C(OC)C1=CCCN(C)C1.[H]Cl, 1
950
- CC(C)(CO)CCCCCCC(C)(C)CO, 0
951
- OC(C(SC(Cl)=C1)=C1S(N2C)(=O)=O)=C2C(NC3=NC=CC=C3)=O, 0
952
- S=C(N(C)C)SC(=S)N(C)C, 0
953
- O=C(C1=CC(=C(C(=C1)O)O)O)OCCC, 0
954
- [K+].[I-], 1
955
- C\C(C)=C/Cl, 1
956
- C[C@@H](CC)C(=O)O[C@H]2C[C@@H](C)\C=C3\C=C/[C@H](C)[C@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H]23, 1
957
- O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-], 1
958
- CCCOC(=O)[CH]1[CH](C)CC2=C(C=C3OCOC3=C2)[CH]1C(=O)OCCC, 0
959
- C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2, 1
960
- C(=O)(/C=C/C)OC1=C(C(CCCCCC)C)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O, 0
961
- [Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C, 1
962
- Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2, 1
963
- N#[N+]C1=CC=CC=C1.F[B-](F)(F)F, 0
964
- S1C=CC(=C1)CN(C2=NC=CC=C2)CCN(C)C, 0
965
- OC(COC(C)(C)C)C, 1
966
- CS(=O)(=O)OC1=C(C=C(C=C1C(C)(C)C)[N+]([O-])=O)[N+](=O)[O-], 0
967
- Cl.Cl.Cl.Cc1ccc(cn1)C\C2=C\N/C(=N\C2=O)NCCSCc3ccc(CN(C)C)o3, 1
968
- O=C2C=1/N=C\NC=1N(C)C(=O)N2C, 0
969
- N1=CC=CC=C1, 1
970
- O=NN(C(=O)N)CCC, 1
971
- O=C1C23C4C5C6(C(=O)C7=C(O)C(C)=CC(=C7C(C6=C(C2C5O)O)=O)O)C(C4O)C(=C3C(=O)C8=C1C(O)=C(C)C=C8O)O, 1
972
- N(CCN(C)C)(C)N=O, 1
973
- N1C(=NC2=C1C=CC=C2)C3=CSC=N3, 0
974
- [H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O, 1
975
- CC=C, 0
976
- OC(=O)[C@@H]3[C@]51C[C@@](O)(CC[C@H]1[C@@]24\C=C/[C@H](O)[C@@](C)(C(=O)O2)[C@@H]34)C(=C)C5, 0
977
- OC[C@@H](NC(C(Cl)Cl)=O)[C@H](O)C1=CC=C(S(=O)(C)=O)C=C1, 0
978
- CC(CO)O, 0
979
- O=NN(CCN1N=O)CCC1, 1
980
- N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N, 1
981
- Cl[Mg]Cl.O.O.O.O.O.O, 0
982
- S=P(N1CC1)(N1CC1)N1CC1, 1
983
- ClC1=C(Cl)C=CC([C@H]2C3=C(C=CC=C3)[C@@H](NC)CC2)=C1.Cl, 0
984
- CC1CO1, 1
985
- N12C3=C(C=CC(=N3)N)N=C1C=CC=C2, 1
986
- C1(CN(N=O)CC(O1)C)C, 1
987
- [O-]P(=O)=O.[Na+], 0
988
- NNCCC.[H]Cl, 1
989
- O=NN1CCN(N=O)CC1, 1
990
- O=C1C=C(NC(=S)N1)CCC, 1
991
- O=C(C(SP(=O)(OC)OC)CC(=O)OCC)OCC, 0
992
- CCOC(=O)N(C)N=O, 1
993
- CC(=S)N, 1
994
- O[C@@H]1[C@@](O[C@@H](O[C@H](CO)[C@@H]2Cl)[C@H](O)[C@H]2O)(CCl)O[C@H](CCl)[C@H]1O, 0
995
- O=C(C(SP(=S)(OC)OC)CC(=O)OCC)OCC, 0
996
- C1N(COC1)N=O, 1
997
- CC(C1=CC(=C(C=C1O)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)(C)C, 0
998
- O=C1C=CC(=O)NN1, 0
999
- O=C(N(CCC1=CC=CC=C1)N=O)N, 1
1000
- OC1=C(C=C(C=C1SC2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl, 0
1001
- O=C(O[C@@H]1[C@@](O[C@@H](O[C@H](COC(C)=O)[C@H]2OC(C(C)C)=O)[C@H](OC(C(C)C)=O)[C@H]2OC(C(C)C)=O)(COC(C)=O)O[C@H](COC(C(C)C)=O)[C@H]1OC(C(C)C)=O)C(C)C, 0
1002
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1003
- C1=CC(=CC=C1NNC(CC[C@@H](C(O)=O)N)=O)CO, 0
1004
- C(=C/C=O)\[O-].[Na+], 1
1005
- C([S-])#N.[Na+], 0
1006
- CCCCOP(=O)(OCCCC)OCCCC, 1
1007
- C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N, 1
1008
- CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-], 0
1009
- O=S(=O)([O-])[O-].O.[Mn+2], 0
1010
- N1C=CC=C(C=1)C2N(N=O)CCC2, 1
1011
- F[B-](F)(F)F.[Na+], 0
1012
- O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl, 1
1013
- OC(CO)CCl, 0
1014
- Cl.Cl.[O-][N+](=O)c1cccc(c1)C/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)OCCN3CCN(CC3)C(c4ccccc4)c5ccccc5, 0
1015
- O=C(C1=CC=C(C=C1)N)NC2=CC=C(C=C2)N, 0
1016
- NC(=S)NN, 0
1017
- C1COCCO1, 1
1018
- O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO, 0
1019
- O=C(NC3=CC2=C(C=C3)C1=CC=C(NC(C)=O)C=C1C2)C, 0
1020
- O=C1NC(=S)NC=C1, 1
1021
- NC(=O)C1=NC=CN=C1, 0
1022
- S=P(SC1C(SP(=S)(OCC)OCC)OCCO1)(OCC)OCC, 0
1023
- OCC1CO1, 1
1024
- NC1=C(C=CC(=C1)N)C, 1
1025
- COC2=CC=C(C=C2)CN(CCN(C)C)C1=NC=CC=C1.OC(\C=C/C(O)=O)=O, 1
1026
- [NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C, 1
1027
- NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl, 1
1028
- S=C(N1CCCCC1)SSSSSSC(=S)N1CCCCC1, 0
1029
- CN(C)[C@@H]2/C=C\CC[C@@]2(c1ccccc1)C(=O)OCC.OC(=O)\C=C\C(O)=O, 0
1030
- NC1=C(C(=NC(=N1)N)CC)C2=CC=C(C=C2)Cl, 0
1031
- C1(=CC(=C(C(=C1)N)C)N).[H]Cl.[H]Cl, 0
1032
- O=NN(CCCCC)CCCCC, 1
1033
- OCC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(OC)cccc2C(=O)c3c(O)c5C4, 0
1034
- O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O, 1
1035
- NC1=C(C)C=C(N)C=C1.O=S(O)(O)=O, 0
1036
- C(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN(C)C.[H]Cl, 0
1037
- O=C1C2=C(C=C(C=C2O)O)O/C(=C\1O)C3=CC(=C(C=C3)O)O.O.O, 0
1038
- CN1C2=C(C=C(C=C2)Cl)C(=NCC1=O)C3=CC=CC=C3, 0
1039
- N(C1=CC=C(C=C1)NC2=CC=CC=C2)C3=CC=CC=C3, 0
1040
- Cl.CC(C)(C)NCC(O)CO/C1=C/N(C)C(=O)c2ccccc12, 0
1041
- S=P(OC1=NC(=NC(=C1)C)C(C)C)(OCC)OCC, 0
1042
- N#CC(C1=CC=CC=C1)C2=CC=CC=C2, 0
1043
- [Sn+2].[Cl-].[Cl-], 0
1044
- [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, 0
1045
- O=[Ti]=O, 0
1046
- 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+], 1
1047
- C(C(=O)[O-])(O[Ti](OC(C(=O)[O-])=O)=O)=O.[K+].[K+], 0
1048
- Cl.CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(O)=O, 0
1049
- O=C(OC1=CC=CC=C1)OC2=CC=CC=C2, 0
1050
- [Ti+2](C1=CC=CC1)C2(=CC=CC2).[Cl-].[Cl-], 0
1051
- C(/C1=C(C=C(C=C1)O)S(=O)(=O)[O-])(C2=CC=C(C=C2)N(CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)=C4/C=C/C(C=C4)=[N+](\CC5=CC(=CC=C5)S(=O)(=O)[O-])CC.[Na+].[Na+], 0
1052
- Cl.O=C(c2cn(C)c1ccccc12)[C@H]3CC=4N\C=N/C=4CC3, 0
1053
- O1C2=C(C=CC=C2)OC3=CC=CC=C13, 0
1054
- O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O, 1
1055
- C1(=C(C)C2OC(CCC=2C(=C1OC(=O)C)C)(CCCC(CCCC(CCCC(C)C)C)C)C)C, 0
1056
- CC1=CC(C4=CC(C)=C(/N=N/C5=CC=C(OS(=O)(C6=CC=C(C)C=C6)=O)C=C5)C=C4)=CC=C1/N=N/C2=C(O)C=CC3=CC(S(=O)([O-])=O)=CC(S(=O)([O-])=O)=C23.[Na+].[Na+], 1
1057
- N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+], 1