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
@@ -1,436 +0,0 @@
1
- STRUCTURE_SMILES,TD50_Mouse_mmol
2
- ClC1=CC2=C(C=C1Cl)OC3=C(C=C(C(=C3)Cl)Cl)O2,0.000000485
3
- ClC1=C(Cl)C(Cl)=CC2=C1OC3=C(C=C(Cl)C(Cl)=C3Cl)O2,0.00000366
4
- 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,0.000077
5
- OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1,0.000146
6
- N/C1=N/C(=O)N(/C=N1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O,0.000317
7
- CC1=C2C=CC=CC2=C(C3=CC=C4C(=C13)C=CC=C4)C,0.000328
8
- ClCCN(C1=CC=C(C=C1)CCCC(=O)O)CCCl,0.000437
9
- OC([C@H](CC1=CC=C(N(CCCl)CCCl)C=C1)N)=O,0.000491
10
- BrC2=C(C=C(Br)C(Br)=C2)C1=C(Br)C=C(Br)C(Br)=C1,0.000529
11
- N(NC)C.[H]Cl.[H]Cl,0.000857
12
- 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=C1,0.000955
13
- [C@@H]1(NC(N(N=O)C)=O)[C@H]([C@H](O)[C@H](O[C@@H]1O)CO)O,0.00103
14
- S=P(N1CC1)(N1CC1)N1CC1,0.00118
15
- NC(=O)OC=C,0.00142
16
- ClCOCCl,0.00158
17
- 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=C1,0.00184
18
- 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@]34CO3,0.00189
19
- ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl,0.002
20
- ClC(C1=CC=CC=C1)(Cl)Cl,0.00203
21
- CNNCC1(=CC=C(C=C1)C(=O)NC(C)C).[H]Cl,0.00216
22
- [S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[Se+4],0.00222
23
- Cl[C@@]1(C(C)2C)C(Cl)(Cl)C(Cl)([C@](Cl)(C2=C)C1Cl)Cl,0.00234
24
- Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,0.00239
25
- CN(N=O)C,0.00255
26
- ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl,0.00266
27
- CC/C(=C/CC)[N+](=O)[O-],0.00268
28
- O.O.O.O.[Co+2].O.O.O.[O-]S([O-])(=O)=O,0.00269
29
- O=C1C2=C(C=C3C(=C2OC4=CC=CC(=C14)O)C5C(O3)OC=C5)OC,0.0028
30
- ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl,0.00324
31
- ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12,0.00334
32
- ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2,0.00348
33
- O=NN1CCCCCC1,0.00412
34
- Brc1c(c(Br)c(Br)c(Br)c1Br)c2c(Br)cc(Br)c(Br)c2Br,0.00418
35
- OCCNN,0.00522
36
- O=C(N)C1=C(N=CN1)/N=N/N(C)C,0.0053
37
- [H][C@]12C3=CCN1CC[C@H]2OC(/C(CC([C@@](CO)(O)C(OC3)=O)=C)=C\C)=O,0.00564
38
- C[Hg]Cl,0.00578
39
- O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],0.00584
40
- ClCC(Cl)CCl,0.00593
41
- ClC#CCl,0.00605
42
- O[C@]1(C(C)2C)[C@]2([H])[C@@](C=C(CO)C4)([H])[C@]([C@@](C=C3C)([H])[C@@]4(O)C3=O)(O)[C@H](C)[C@H]1O,0.00606
43
- O=[N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[O-],0.00607
44
- NC1=CC=C(C=C1)C2=CC=C(C=C2)F,0.00609
45
- O=C(N(CCO)N=O)N,0.00615
46
- O=NN1CCCC1,0.00678
47
- O=NN(CCCC)CCCC,0.00689
48
- 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,0.00779
49
- O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC,0.00824
50
- 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,0.00825
51
- C1CN1,0.00875
52
- 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,0.00941
53
- O=NN1CCCCC1,0.0114
54
- BrC(CCl)CBr,0.0115
55
- CN(C(=O)N)N=O,0.0119
56
- ClC/C=C/CCl,0.0122
57
- NC1=CC=C(C=C1)C2=CC=CC=C2,0.0124
58
- C1=CC(=CC=C1COCCl)COCCl,0.0132
59
- C1=CC2=CC=CC3=CC=C4C(=C23)C1=C5C(=C4)C=CC=C5,0.0138
60
- N=C(N(N=O)C)N[N+](=O)[O-],0.0138
61
- C(C(COCCl)OCCl)OCCl,0.0145
62
- CCCCC/C=N/N(C=O)C,0.0149
63
- CC(C/C=N/N(C=O)C)C,0.0157
64
- ClCCN(C(COC2=CC=CC=C2)C)CC1=CC=CC=C1.Cl,0.0158
65
- O=C(O[C@H](C)C2)C1=C2C(Cl)=CC(C(N[C@@H](CC3=CC=CC=C3)[C@@](O)=O)=O)=C1O,0.0159
66
- O=C1CCO1,0.0172
67
- N=C(N(CC)N=O)N[N+]([O-])=O,0.0176
68
- CN(N)C=O,0.0185
69
- N(C)[N+].S(=O)(=O)([O-])O,0.0189
70
- ClCCN[P]1(=O)OCCCN1CCCl,0.0194
71
- S=P(SCN1C(=O)SC(=N1)OC)(OC)OC,0.02
72
- C1=C2C=CC3=CC=CC=C3C2=CC4=CC=C5C(=C14)C=CC=C5,0.0211
73
- [K+].C1(=CC=C2C(=N1)N(C=C(C2=O)C([O-])=O)C)/C=C/C3=CC=C(O3)[N+]([O-])=O,0.0212
74
- ClC1(C(C2=CC=C(C=C2)OC(C(=O)O)(C)C)C1)Cl,0.0214
75
- ClCCN(CCCl)[P]1(=O)NCCCO1,0.0228
76
- O=C1C(=CNC(=O)N1)F,0.0228
77
- Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,0.0228
78
- NC3=CC1=C(C=C3)OC2=C1C=CC=C2,0.0231
79
- CCCC/C=N/N(C=O)C,0.0241
80
- O=NN1CCN(N=O)CC1,0.025
81
- CC=NN(C)C=O,0.0251
82
- CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,0.026
83
- CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,0.0265
84
- N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,0.0272
85
- C(COCCl)OCCl,0.0291
86
- O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,0.0317
87
- N(N)(CC)C=O,0.0318
88
- [O-][N+](C(N=C3)=C(SC1=NC=NC2=C1NC=N2)N3C)=O,0.0322
89
- 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,0.0324
90
- [O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,0.0325
91
- ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,0.0334
92
- C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,0.034
93
- O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,0.0357
94
- ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,0.0361
95
- NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,0.0373
96
- ClC1=CC(C2=CC(Cl)=C(N)C=C2)=CC=C1N.Cl.Cl,0.0377
97
- O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,0.0391
98
- O=[O+1][O-1],0.0392
99
- ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,0.0393
100
- BrCCBr,0.0397
101
- C1=COC=C1,0.04
102
- O=C1C(C2=C(C(O)=C3C)C(O)=C(NC(\C(C)=C/C=C/[C@@H]5C)=O)C(/C=N/N4CCN(C)CC4)=C2O)=C3O[C@@](C)1O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]5O,0.0408
103
- O=C2C(CO)NC(=O)CC(NC(=O)C(CO)NC(=O)C(NC(=O)C1C(Cl)C(Cl)CN12)CC)c3ccccc3,0.0412
104
- CCCCCNN.[H]Cl,0.0423
105
- [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,0.0425
106
- O=[Mo](=O)=O,0.0426
107
- NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1,0.0437
108
- NNC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,0.0449
109
- NC1=NC(C2=CC=C([N+]([O-])=O)C=C2)=CS1,0.045
110
- CC1=CC(=C(C=C1C)N)C,0.0453
111
- O=C1C=CC(=O)C=C1,0.0469
112
- O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,0.0484
113
- N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,0.049
114
- O=C(N(C)C)Cl,0.0499
115
- ClC1C(C(C(Cl)C(C1Cl)Cl)Cl)Cl,0.0509
116
- O=C1[C@H]3[C@H](C3)[C@@]([C@]4([H])[C@@]([C@@]5([H])[C@]([C@@](CC5)(OC(C)=O)[C@@](C)=O)(C)CC4)([H])C=C2Cl)(C)C2=C1,0.0525
117
- C1(N=C(SC=1)NN)C2=CC=C(C=C2)N,0.0548
118
- OS(=O)(=O)O.NN,0.0583
119
- O=NN(C)C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O,0.059
120
- NC1=CC=C(OC2=CC=C(N)C=C2)C=C1N,0.0618
121
- C1(=CC=CC=C1)CCNN.S(O)(O)(=O)=O,0.0623
122
- CN(C)N,0.0659
123
- CC=CCl,0.066
124
- CCNN.[H]Cl,0.0679
125
- O=C(C1=CC=CC=C1)NN,0.0704
126
- S(CC)(=O)(=O)C1C2=C(C(=CC=1)S(N)(=O)=O)C=CC=C2,0.0705
127
- N#[N+]C1=CC=CC=C1.O=S([O-])(O)=O,0.0712
128
- NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O,0.0725
129
- NC(N3C)=NC2=C3C(C)=CC1=NC=CC=C12,0.073
130
- C1(C2=CC=C(C=C2)N)=CC=C(C=C1)N.[H]Cl.[H]Cl,0.0766
131
- C1(C(=CC=C(C=1)C)N)C.[H]Cl,0.0787
132
- ClCCOCCCl,0.0818
133
- [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,0.0824
134
- NN(C=O)CCC,0.0861
135
- [NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,0.0863
136
- OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.0864
137
- N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,0.0869
138
- C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1,0.0883
139
- OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl,0.0888
140
- OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.0901
141
- NN,0.0914
142
- 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+],0.0916
143
- C=C(Cl)C=C,0.0923
144
- Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,0.0956
145
- ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,0.0959
146
- Cl.CCCCNN,0.0971
147
- CC(C)N(C(=O)SCC(\Cl)=C\Cl)C(C)C,0.0988
148
- NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C,0.0989
149
- C1(C2=CC(=C(N)C=C2)C)(=CC(=C(N)C=C1)C).[H]Cl.[H]Cl,0.1
150
- COC1=C(O)C=CC(=C1)C=NNC(=O)C2=CC=NC=C2,0.101
151
- O=NN(C)C1=NC=NC2=C1N=CN2,0.101
152
- Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,0.106
153
- NC1=CC=C(C2=CC=C(N)C=C2)C=C1,0.108
154
- O(C)c1cc(CC=C)ccc1OC,0.108
155
- C1=C(C=CC=C1OCC2CO2)OCC3CO3,0.109
156
- CN1C2=C(C3=NC(=CN=C3C=C2)C)N=C1N,0.114
157
- C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+],0.117
158
- CC(=S)N,0.117
159
- [O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O,0.118
160
- C=CC#N,0.119
161
- C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl,0.119
162
- C2(=O)C(C1=CC=CC=C1)(CC)C(=O)NCN2,0.12
163
- ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1,0.122
164
- OC1=CC(=CC2=C1C(=O)O[C@H](CCCC(=O)CCC/C=C\2)C)O,0.123
165
- OC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(O)=O)c(c1)c2ccccc2,0.125
166
- ClC1=CC=C2C(=C1)C(=NC(O)C(=O)N2)C3=CC=CC=C3,0.125
167
- N1(=C2C(=CC(=C1)C3=CC=CC=C3)N(C(=N2)N)C).[H]Cl,0.127
168
- N=C(N)NCCC[C@H](NC([C@@H](NC([C@@H](NC(C)=O)CC(C)C)=O)CC(C)C)=O)C=O,0.131
169
- CC(=O)NN,0.133
170
- CC(C=O)Cl,0.139
171
- N(C1=CC=CC=C1)NC2=CC=CC=C2,0.141
172
- C1(=CC(=CC(=C1N)C)C)C.[H]Cl,0.144
173
- C1(=C(C=CC(=C1)Cl)N)C.[H]Cl,0.145
174
- C(=C/C=O)\[O-].[Na+],0.15
175
- N1C2=C(C3=C1C=CC=C3)C(=NC(=C2C)N)C.CC(=O)O,0.15
176
- C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N,0.153
177
- O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],0.155
178
- CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,0.156
179
- C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,0.159
180
- CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.161
181
- CNN,0.164
182
- C\C(C)=C/Cl,0.165
183
- N(N)(CCCC)C=O,0.166
184
- NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,0.168
185
- S=C(N(CCO)CCO)[S-].[K+],0.172
186
- C=CF,0.176
187
- N(NCC=C)CC=C.[H]Cl.[H]Cl,0.183
188
- O=P(OCC(CBr)Br)(OCC(CBr)Br)OCC(CBr)Br,0.183
189
- S=C(N(CC)CC)SCC(=C)Cl,0.189
190
- NC(=O)OCC,0.19
191
- CC(CC1=CC2=C(C=C1)OCO2)S(=O)CCCCCCCC,0.192
192
- ClC1(=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N).[H]Cl.[H]Cl,0.196
193
- O=C(C1=CC=NC=C1)NN,0.198
194
- O=C(OC)C1=CCCN(C)C1.[H]Cl,0.206
195
- N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,0.206
196
- C1=COC2=C1C=CC=C2,0.212
197
- N(NCCCC)CCCC.Cl.Cl,0.213
198
- ClC(Cl)(Cl)Cl,0.218
199
- NC1=C(C=CC(=C1)N)C,0.219
200
- [Cl-].C/[N+](C)=C1\C=C/C(C=C1)=C(\c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C,0.222
201
- ClC(C(Cl)Cl)Cl,0.228
202
- ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.229
203
- S=C1NCCN1,0.23
204
- O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],0.23
205
- NC1=CC=C(C2=CC=C(N)C(OC)=C2)C=C1OC.Cl.Cl,0.233
206
- O=C1C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)N1,0.234
207
- NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,0.238
208
- ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-],0.241
209
- ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,0.243
210
- C=CC=C,0.257
211
- O=C(NCO)C=C,0.263
212
- N(N)(CC=C)CC=C,0.264
213
- NC1=CC=C(C=C1OC)/N=N/C2=CC=CC=C2,0.265
214
- C1=C(C(=CC(=C1N)C)C)C.[H]Cl,0.265
215
- NC1C=CC2=C(N=1)NC3=CC=CC=C23,0.272
216
- NC1=CC2=C(C=CC=C2)C=C1,0.275
217
- ClC(C(Cl)Cl)(Cl)Cl,0.283
218
- NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,0.285
219
- OC(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)C(=O)OCC,0.289
220
- CS(=O)(=O)OC,0.289
221
- ClC(Cl)Br,0.291
222
- C1(N=CNN=1)N,0.301
223
- C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,0.308
224
- N1=CC=CC=C1,0.308
225
- NN(CCCC)CCCC,0.313
226
- O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,0.313
227
- C=CCNN.HCl,0.315
228
- C=CCC1=CC=C2C(=C1)OCO2,0.316
229
- O=P(OC=C(Cl)Cl)(OC)OC,0.319
230
- Br(=O)(=O)[O-].[K+],0.322
231
- C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,0.338
232
- C1(NNC(C)=O)=CC=CC=C1,0.341
233
- C1(=C(C(=C(C(=C1N)F)N)F)F)F.[H]Cl.[H]Cl,0.341
234
- C=CCl,0.349
235
- C=CCC1=CC=C(C=C1)OC,0.35
236
- C1(=C(C(=C(C=C1)C(C)=O)O)CCC)OCCCCC2NN=NN=2,0.352
237
- C=CC(C1=CC=C(C=C1)OC)O,0.352
238
- C=C(Cl)Cl,0.357
239
- ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,0.363
240
- C(C1=CC=CC=C1)(C2CCCCN2)C(OC)=O.[H]Cl,0.371
241
- NC1=CC=C(/C=C/C2=CC(OC)=CC=C2OC)C=C1,0.376
242
- OC(=O)C1=C(C=CC(=C1)OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-],0.39
243
- NC1=CC(=CC=C1OC)C,0.396
244
- OC(C=C)C1=CC=C2OCOC2=C1,0.4
245
- ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],0.405
246
- NNCCC.[H]Cl,0.411
247
- ClC(CCl)Cl,0.412
248
- NC(=S)C1=CC(=NC=C1)CC,0.417
249
- O=C(CN=C2C3=CC=CC=C3)NC1=C2N(N=C1C)CC,0.425
250
- CC(C1=C(C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])(C)C,0.427
251
- O=C1NC(=S)NC=C1,0.429
252
- C1(=CC=CC=C1)CNN.[H]Cl.[H]Cl,0.437
253
- NC(CCSCC)C(=O)O,0.437
254
- O=C(CC(C)C)OCC=C,0.442
255
- Cl\C=C\CCl,0.447
256
- O=CCCl,0.46
257
- OCC1CO1,0.468
258
- NC1=CC=CC2=C1C=CC=C2,0.47
259
- CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,0.472
260
- ClCC1=CC=CC=C1,0.486
261
- NNC1=CC=CC=C1.[H]Cl,0.493
262
- NC1=NC(/C=C/C2=CC=C([N+]([O-])=O)O2)=NO1,0.504
263
- Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,0.505
264
- C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2,0.51
265
- OCC(CO)(CBr)CBr,0.523
266
- O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,0.528
267
- C1C(OC(O1)C(C)I)CO,0.535
268
- C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2,0.538
269
- C1(=CC=C(Cl)C=C1)N.[H]Cl,0.546
270
- OC1=C(C=C(C=C1)CNC(=O)CCCC/C=C/C(C)C)OC,0.547
271
- CC(NC(=O)C1=CC(=CC(=C1)Cl)Cl)(C#C)C,0.547
272
- C1(=CC=C(N)C=C1)C.[H]Cl,0.581
273
- [O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],0.584
274
- ClC(C(O)O)(Cl)Cl,0.604
275
- O=CNN,0.606
276
- OCCBr,0.609
277
- ClC1=CC(Cl)=C(/C(OP(=O)(OC)OC)=C/Cl)C=C1Cl,0.623
278
- [Se]=S,0.624
279
- ClC(Br)Br,0.667
280
- OCCN(CCO)CCO,0.67
281
- O=C1OC2=C(C=CC=C2)C=C1,0.705
282
- F/C(F)=C(\F)F,0.719
283
- C1(C(=CC=C(C=1)N)O)N.[H]Cl.[H]Cl,0.726
284
- O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,0.733
285
- CCCC1=CC2=C(C=C1)OCO2,0.761
286
- 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+],0.788
287
- NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl,0.8
288
- CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,0.814
289
- O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O,0.837
290
- CC(=C)CCl,0.858
291
- CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,0.86
292
- CC(C)(C)NC(=O)[C@H]4CC[C@@H]3[C@]4(C)CC[C@H]1[C@H]3CC[C@H]2NC(=O)\C=C/[C@]12C,0.875
293
- OC(=O)C(Cl)Cl,0.923
294
- ClC(Cl)Cl,0.93
295
- [N+](=O)([O-])c1ccccc1C,0.933
296
- ClC(=C(Cl)Cl)Cl,0.953
297
- C=CC1CCC=CC1,0.98
298
- C12C3=C(C=CC=C3)NC1=CC=CC=2,0.981
299
- C1C(C2=CC=CC=C2)O1,0.982
300
- O=[N+](C1=C(C(=CC(=C1)C(F)(F)F)[N+](=O)[O-])N(CCC)CCC)[O-],0.984
301
- N(NC(CC[C@H](N)C(=O)O)=O)C1C=CC(=CC=1)C(=O)O,0.985
302
- C1=CC=CC=C1,0.992
303
- ClC1=C(C=CC=C1)[N+](=O)[O-],0.996
304
- NC1=C2C(=CC=C1)C(=CC=C2)N,1.02
305
- NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,1.04
306
- Cl\C=C\CCl,1.06
307
- ClC(CCl)(Cl)Cl,1.08
308
- NC(=O)NNC1=CC=CC=C1,1.09
309
- C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,1.11
310
- CC(CCl)OC(C)CCl,1.12
311
- O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,1.14
312
- COC1=C(C=CC=C1)[N+](=O)[O-],1.16
313
- NC2=C(O)C=C(C=C2)C(C=C1O)=CC=C1N.Cl.Cl,1.22
314
- O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N,1.25
315
- 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]23,1.27
316
- C1=C2C(=CC=C1)C=CC=C2,1.27
317
- NC1=C(C=C(C=C1Cl)Cl)Cl,1.32
318
- N(NC(C)=O)C1=CC=C(C=C1)CO,1.34
319
- NC(=O)NC1=CC=C(C=C1)C,1.37
320
- NC1=CC(=CC=C1C)Cl,1.38
321
- ClCCCl,1.39
322
- C1(=CC=CN=C1)CCl.[H]Cl,1.4
323
- ClC(C(Cl)(Cl)Cl)(Cl)Cl,1.43
324
- O=C=NC1=CC(N=C=O)=CC=C1C,1.44
325
- C1CO1,1.45
326
- C=O,1.46
327
- 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+],1.49
328
- NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl,1.58
329
- C=CCOCC1CO1,1.59
330
- O=C(C1=CC=CN=C1)NN,1.66
331
- N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2,1.72
332
- O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC,1.79
333
- O=[N+](C1=CC(=C(C=C1)C)N)[O-],1.82
334
- ,1.83
335
- N(NC(C)=O)C(C1=CC=NC=C1)=O,1.84
336
- FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1,1.84
337
- N1(C2=CC=CC=C2)C(C(N(CS(=O)(=O)[O-])C)=C(N1C)C)=O.[Na+],1.89
338
- O=S(=O)(C1=CC=C(C=C1)C(=O)O)N(CCC)CCC,1.89
339
- C(NN)(N)=O.Cl,2
340
- C=CC1=CC=CC=C1,2.02
341
- OC1=CC=C(C=C1)O,2.04
342
- O=CC1=CC=CO1,2.05
343
- ClC1=CC=C(C=C1)Cl,2.2
344
- NS(C1=C(Cl)C=C(NCC2=CC=CO2)C(C(O)=O)=C1)(=O)=O,2.21
345
- OC1=C(C=CC=C1)O,2.22
346
- O=[N+](C1=CC2=C(C=C1)NC=N2)[O-],2.28
347
- C1COCCO1,2.32
348
- O=P(OC)(OC)OC,2.39
349
- O=[N+](C1=CC=CC=C1)[O-],2.4
350
- O=C1C=C(NC(=S)N1)CCC,2.4
351
- CC(Cl)CCl,2.44
352
- ClC(=CCl)Cl,2.61
353
- C1=C(CO)OC=C1,2.68
354
- OC1=C(C=C(C=C1C(C)(C)C)C)C(C)(C)C,2.96
355
- N1(C(=CN=C1C)[N+](=O)[O-])CCO,2.96
356
- C1(=CC=C(NN)C=C1)C(O)=O.[H]Cl,2.97
357
- O=[N+](C1=CC=C(C=C1)Cl)[O-],3
358
- CC(CON=O)C,3.01
359
- NC(=O)C1=C(C=CC=C1)OCC,3.11
360
- C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,3.14
361
- O=C(OCC)C=C,3.24
362
- O=C1N2CC3=CC=CC=C3C(=O)N2CC4C=CC=CC1=4,3.27
363
- C1(NS(=O)(=O)[O-])CCCCC1.[Na+],3.31
364
- O=P(OCCCl)(OCCCl)OCCCl,3.39
365
- [O-][N+](C1=CN=C(NC(NCC)=O)S1)=O,3.51
366
- ClC(C(=O)O)(Cl)Cl,3.57
367
- O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,3.68
368
- [N+].C1(N(N=O)[O-])=CC=CC=C1,3.77
369
- OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,3.79
370
- NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,3.83
371
- C1(C(=CC=C(C=1)C)C)N.[H]Cl,3.97
372
- NC1=C(C=C(C=C1)N)[N+](=O)[O-],4.01
373
- CC(=C)C=C,4.02
374
- C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,4.06
375
- CCCCOP(=O)(OCCCC)OCCCC,4.21
376
- NC1=C(C=C(C=C1Cl)N)Cl,4.54
377
- O=C1C(O)=COC(CO)=C1,4.63
378
- O=C1OC2=C(C=CC=C2)CC1,4.88
379
- CCBr,4.91
380
- O=C1N(C(=O)C2=C1C=CC=C2)SC(Cl)(Cl)Cl,5.23
381
- O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N,5.33
382
- OC1=C(C=C(C=C1Cl)Cl)Cl,5.42
383
- O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C,5.43
384
- C1(C2=C(C=CC=C2)N)(=CC=CC=C1).[H]Cl,5.45
385
- NC1=CC=CC(C)=C1.[H]Cl,5.85
386
- O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],5.88
387
- O=P(OCC(CCCC)CC)(OCC(CCCC)CC)OCC(CCCC)CC,5.89
388
- C1(=C(C=CC=C1)N)OC.[H]Cl,6.05
389
- CCC(C)=NO,6.13
390
- OC1=C(C=C(C=C1)Cl)CC2=CC=CC=C2,6.17
391
- O=C(CCC(=O)O)NN(C)C,6.43
392
- O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl,7.02
393
- O=CNNC=O,7.59
394
- [O-][N+](C)=O,7.68
395
- NC1=C(C=CC(=C1)N)Cl,8.63
396
- OC2=C(C)C1=C(C(C)=C2)OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CC1,8.66
397
- NC1=C(C=CC(=C1)Cl)N,9.4
398
- CC1=NC=CN1,9.52
399
- CC(=O)OCC1=CC=CC=C1,9.59
400
- C1=C(C=CC=C1N)C.[H]Cl,10
401
- C1=CC(=CC(=C1OCC)[N+]([O-])=O)NC(=O)C,10.1
402
- NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,10.2
403
- CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC,10.5
404
- C1(=CC=C(C=C1)O)NC(C)=O,10.7
405
- NC1=C(C=CC(=C1)NC(=O)C)OCC,10.7
406
- CC(=C)CCl,11
407
- CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)C,11.6
408
- CC(=O)NC1=CC=C(C=C1)OCC,11.9
409
- ClC(=CCl)Cl,12
410
- CCC(CCCC)CO,12.9
411
- ClCCl,13
412
- OC(=O)CN(CC(=O)O)CC(=O)O,13.9
413
- O=CC1=CC=CC=C1,14
414
- OC(COC(C)(C)C)C,14.1
415
- CCCCOCCO,14.5
416
- CCC1=CC=CC=C1,15.1
417
- CC1CO1,15.7
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- CN(C1=CC=C(C=C1)/N=N/C2=CC(=CC=C2)C)C,0.0137
186
- NC1=NC(C3=C(N=CC=C3)C=C2)=C2N1C.[H]Cl,0.014
187
- NNC1=NC(=CS1)C2=CC=C(O2)[N+]([O-])=O,0.0141
188
- N(N(CCCO)C)=O,0.0141
189
- O=S(N1C[C@@H](C)C[C@H](C1)C)(C2=CC(C(O)=O)=C(Cl)C=C2)=O,0.0146
190
- CN(C1=CC=C(C=C1)/N=N/C2=CC=CC=C2)C,0.0147
191
- C1=CC=C2C(=C1)N=C(N=C2N3CCOCC3)C4=CC=C(S4)[N+]([O-])=O,0.0147
192
- CN(C)/N=N/C1=CC=CC=C1,0.0155
193
- O=C(C(C)(OC1=CC=C(C=C1)C2=CC=C(C=C2)Cl)C)OC,0.0157
194
- N(CC(F)(F)F)(CC)N=O,0.0161
195
- C1=C(C=CC=C1OCC2CO2)OCC3CO3,0.017
196
- C1(=CC=C(C=C1)SC2=CC=C(C=C2)N)N,0.0172
197
- O=[N+]([O-])C3=CC=C(O3)/C=N/N1C(O[C@@H](CN2CCOCC2)C1)=O.Cl,0.0175
198
- ClC1=NC(SCC(NCCO)=O)=NC(NC2=CC=CC(C)=C2C)=C1,0.0177
199
- O=[Cr](=O)(O[Cr](=O)(=O)[O-])[O-].[Na+].[Na+],0.0177
200
- [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,0.0178
201
- CC1=C(C=CC=C1)/N=N/C2=CC(=C(C=C2)N)C,0.0179
202
- CNNCC1=CC=C(C=C1)C(=O)NC(C)C,0.0181
203
- NC(=O)Cc2c([O-])on[n+]2Cc1ccccc1,0.0182
204
- O=NN(C)CCOS(C1=CC=C(C)C=C1)(=O)=O,0.0186
205
- O1C(=NN=C1C2OC(=CC=2)[N+](=O)[O-])N,0.0187
206
- O=P(OC=C(Cl)Cl)(OC)OC,0.0188
207
- NN,0.0191
208
- C(C1C=CC=CC=1)(=O)N(N=O)C,0.0197
209
- [O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,0.0199
210
- NC1=C(C=CC(=C1)N)C,0.0202
211
- CCC(CC)[N+]([O-])=O,0.0202
212
- O=C1CCO1,0.0203
213
- O=P(N1C(C1)C)(N1C(C1)C)N1C(C1)C,0.0207
214
- O=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C,0.021
215
- O=C(N(CCCC)N=O)NCCCC,0.0213
216
- O=NN(CCCCC)CCCCC,0.0216
217
- [O-][N+](C1=CC=C(C2=CSC(NC(C(F)(F)F)=O)=N2)O1)=O,0.0221
218
- C1(NC(CN1/N=C/C2=CC=C(O2)[N+](=O)[O-])C)=O,0.0224
219
- C(/C)(C)=N\NC1=NC=C(S1)C2=CC=C(O2)[N+](=O)[O-],0.0227
220
- NC1(=C(C=CC(=C1)N)C).[H]Cl.[H]Cl,0.0227
221
- [O-][N+](=O)C1=CC=C(O1)C=NN2CCNC2=O,0.0235
222
- O=NN(CCO)CCO,0.0236
223
- N1C2=C(N3C=1/C(=C\C=C/3)C)N=C(C=C2)N,0.0237
224
- N1C2=C(C3=C1C=CC=C3)C(=NC(=C2)N)C.CC(=O)O,0.0259
225
- [NH3+]C2=C(C)C=C(C3=N2)C1=C(N3)C=CC=C1.O=C([O-])C,0.026
226
- O=C(C)NC3=CC=C(C2=C3)C1=C(C2=O)C=CC=C1,0.026
227
- Clc1nc(NCC)nc(NC(C)(C)C#N)n1,0.0263
228
- O[C@@H]([C@@H](O)[C@H](O)CBr)[C@@H](O)CBr,0.0272
229
- NC1=NC(C2=CC=C([N+]([O-])=O)O2)=CS1,0.0277
230
- 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+],0.0277
231
- CC(CC)[N+]([O-])=O,0.0277
232
- O=NN(C(=O)N)CCC,0.0287
233
- N(C(=O)N)(N=O)CC(=O)O,0.0293
234
- [C@]24([C@@](C(COC(=O)CCCc1ccc(cc1)N(CCCl)CCCl)=O)(CC[C@H]2[C@@H]3CCC=5[C@@]([C@H]3[C@H](C4)O)(\C=C/C(C=5)=O)C)O)C,0.0297
235
- CC1=C2C(=CO[C@H]([C@@H]2C)C)C(=C(C1=O)C(=O)O)O,0.0299
236
- C1(=CC(=CC(=C1N)C)C)C.[H]Cl,0.0301
237
- N(C1=CC=CC=C1)NC2=CC=CC=C2,0.0303
238
- N[C@@H](CCSCC)C(=O)O,0.0304
239
- C(N)(=O)OC(C#C)(C1C=CC=CC=1)C2C=CC(=CC=2)Cl,0.0307
240
- CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,0.0307
241
- O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.O=P(OCC(CBr)Br)([O-])OCC(CBr)Br.[Mg+2],0.0314
242
- O=S1(=O)CCCO1,0.0314
243
- ClCC1CO1,0.032
244
- CC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)C)N,0.0326
245
- O=C(N(CC(C)C)N=O)N,0.0326
246
- N1=C(N=C(N(CO)CO)N=C1N(CO)CO)N(CO)CO,0.0333
247
- O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O,0.0334
248
- [N+](=O)([O-])c1ccccc1C,0.034
249
- CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.0341
250
- CC(=O)NC1=NN=C(S1)C2=CC=C(O2)[N+]([O-])=O,0.0348
251
- O=[N+](C1=CC=C(O1)/C=N/NC(=O)N)[O-],0.0352
252
- CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,0.0354
253
- N=C(C2=CC=C(N(C)C)C=C2)C1=CC=C(N(C)C)C=C1.[H]Cl,0.0362
254
- N(CC(CO)O)(CCO)N=O,0.0364
255
- N#CN(CC)N=O,0.0371
256
- ClC#CCl,0.0377
257
- Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,0.0385
258
- [O-][N+](C2=CC=C(O2)C1=CSC=N1)=O,0.0391
259
- N1(CC(N(C(C1)C)C(C2C=CC=CC=2)=O)C)N=O,0.0391
260
- C2C(=O)NC(=O)CN2CC(C)N1CC(=O)NC(=O)C1,0.0399
261
- O=NN1CCSCC1,0.0408
262
- O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],0.0435
263
- OC2=NN=C(O2)C1=CC=C([N+]([O-])=O)O1,0.0437
264
- CC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],0.044
265
- O=[C@@]([C@@H]1C=C([C@]4([H])N(C)C1)C3=C2C(C4)=C(NC2=CC=C3)Br)N[C@@]5([C@H](C)C)C(N([C@@H](CC(C)C)C(N7CCC[C@@]67[H])=O)[C@@]6(O)O5)=O.O=S(O)(C)=O,0.0449
266
- C=O,0.045
267
- C1(=NC(=NC(=N1)NC(C)=O)C2=CC=C(O2)[N+](=O)[O-])NC(C)=O,0.046
268
- C1(=CC=C(Cl)C=C1)N.[H]Cl,0.0465
269
- NC1=CC=C(C=C1)OC2=CC=C(C=C2)N,0.0475
270
- OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.0492
271
- O=NN(CCCCCC1)CCCCCC1,0.0513
272
- NC(=O)C=C,0.0528
273
- [N+].C1(N(N=O)[O-])=CC=CC=C1,0.0538
274
- O=[N+](C1=CC=CC2=CC=CN=C12)[O-],0.0564
275
- OCC1CO1,0.0578
276
- Br(=O)(=O)[O-].[K+],0.0588
277
- [O-][N+](C3=CC=C(O3)C1=CN=C2N1C=CC=C2)=O,0.0593
278
- NC(CCSCC)C(=O)O,0.0598
279
- O=C/C=C/C,0.0599
280
- N(N1CCCCC1C2=CC=CN=C2)=O,0.0622
281
- O=[N+]([O-])C1=CC=C(O1)/C=N/N2C(N(CCO)CC2)=O,0.0623
282
- CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1,0.0645
283
- C1(CCN(C1)N=O)O,0.0659
284
- CC/C(=C/CC)[N+](=O)[O-],0.067
285
- ClCOC,0.0683
286
- O=C(OC1=C2C(=CC=C1)C=CC=C2)NC,0.0701
287
- [O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,0.0703
288
- CC(N(C1=CC=CC2=C1CC3=C2C=CC=C3)C(C)=O)=O,0.0716
289
- [Se]=S,0.0721
290
- ClC1=C(C=CC(=C1)CC2=CC(=C(C=C2)N)Cl)N,0.0722
291
- C(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N.[H]Cl.[H]Cl,0.0738
292
- O=NN(CCN1)CC1,0.0763
293
- CC(=O)N(CC)CC,0.0768
294
- S=C1NCCN1,0.0796
295
- CN(C)CNc2nnc(/C=C/c1ccc(o1)[N+]([O-])=O)o2,0.0802
296
- O=C1C=C(NC(=S)N1)CCC,0.0805
297
- C[As](=O)(C)O,0.0826
298
- ClC1=C(C(=C(C(=C1OC)Cl)Cl)Cl)Cl,0.0885
299
- O[C@H]([C@H](O)CBr)[C@H](O)[C@H](O)CBr,0.0896
300
- O=S(=O)(C1=CC=C(C=C1)N)C2=CC=C(C=C2)N,0.0902
301
- C1(C)=CSC(=N1)NNC=O,0.0916
302
- O=C1NC(=S)NC=C1,0.0929
303
- C=CCl,0.0978
304
- C1=C(CO)OC=C1,0.0979
305
- COC1=C(C=CC=C1)[N+](=O)[O-],0.102
306
- OC(C=C)C1=CC=C2OCOC2=C1,0.103
307
- C1CCC[C@@H](N1N=O)C,0.103
308
- ClC2(Cl)C1(Cl)C(\Cl)=C(\Cl)C2(Cl)C(C1C(O)=O)C(O)=O,0.105
309
- O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,0.108
310
- O=C1N(C=C)CCC1,0.108
311
- ClC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)Cl)N,0.111
312
- O(C)c1cc(CC=C)ccc1OC,0.111
313
- O=C(C)OC(C2=CC1=C(C=C2)OCO1)C=C,0.114
314
- S=C(N(CC)CC)SCC(=C)Cl,0.117
315
- O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,0.118
316
- C1(N=CNN=1)N,0.118
317
- OC1=CC=C2C(=C1/N=N/C3=CC=CC=C3)C=CC=C2,0.118
318
- C1(N(C(C)=NC=1)C)[N+](=O)[O-],0.12
319
- O=C1C2=C(C(=CC(=C2C(=O)C3=C1C=CC=C3)Br)Br)N,0.121
320
- C(C1=CC=C(C=C1)N)(C2=CC=C(C=C2)N)=C3C=CC(C=C3)=N.[H]Cl,0.122
321
- [O-]\[N+](C)=N/CC,0.131
322
- C1(/N=N/C2=CC=CC=C2)=CC=CC=C1,0.132
323
- S=C([S-])N(C)C.[S-]C(N(C)C)=S.[Zn+2],0.133
324
- NC1=C(C=C2C3=C(C=CC=C3)OC2=C1)OC,0.136
325
- C=C(Cl)C=C,0.141
326
- C([O-])(C)=O.[Pb+2].[O-]C(C)=O,0.143
327
- ClCCCl,0.148
328
- 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)CC3,0.15
329
- COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,0.15
330
- CC(=S)N,0.153
331
- C1CCC[C@H](N1N=O)C,0.159
332
- CC1CC(=O)O1,0.16
333
- 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],0.164
334
- CC(=NO)C,0.166
335
- OC(C1=CC=C(C(=C1)CO)O)CNC(C)(C)C,0.167
336
- CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(NC(C)=O)C=C2,0.167
337
- ClC1=NC(=NC(=N1)NC(C)C)NCC,0.17
338
- NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl,0.171
339
- C1=C2C(=CC=C1)C=CC=C2,0.172
340
- C=CBr,0.173
341
- Cl.CC(=O)O[C@@H](CC)C(C[C@H](C)N(C)C)(c1ccccc1)c2ccccc2,0.174
342
- C[As](C)(C)=O,0.177
343
- ClC(Cl)(Cl)Cl,0.181
344
- S=C(NCC)NCC,0.182
345
- C1(=C(C=CC=C1)N)OC.[H]Cl,0.186
346
- C1(/C=C(\C=C/C1=O)CCN)=[N+]=[N-].[H]Cl,0.188
347
- O=C=NC1=CC(N=C=O)=CC=C1C,0.194
348
- 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,0.201
349
- O=[N+](C1=CC=CC=C1)[O-],0.207
350
- C1CCCN(O1)N=O,0.209
351
- C12C(C(=O)N(C1=O)SC(C(Cl)Cl)(Cl)Cl)C\C=C/C2,0.21
352
- S=C(N(C)C)NC,0.218
353
- C1(C(N\C(=N/C1=O)[O-])=O)(CC)CC.[Na+],0.222
354
- OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,0.222
355
- [O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],0.224
356
- C=CC1=CC=CC=C1,0.224
357
- CN[N+](=O)[O-],0.229
358
- N12C3=C(C=CC(=N3)N)N=C1C=CC=C2,0.23
359
- CCN1(C2C(=CC=CC=2)C3=C1C=CC(=C3)N).[H]Cl,0.232
360
- ClC(C(Cl)(Cl)Cl)(Cl)Cl,0.234
361
- O=C(C)NCC1=NC(=NO1)C2=CC=C(O2)[N+]([O-])=O,0.236
362
- ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,0.239
363
- COC1C=C(C=CC=1C2NC3=CN=CC=C3N=2)S(C)=O,0.245
364
- CC1=CC(=C(C=C1C)N)C,0.249
365
- O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)N,0.25
366
- Cl\C(Cl)=C(Cl)/C(Cl)=C(Cl)\Cl,0.252
367
- N1C=NN(C=1)CC(CN2N=CN=C2)(C3=C(C=C(C=C3)F)F)O,0.263
368
- O=C1OC2=C(C=CC=C2)C=C1,0.268
369
- C=CCN(CC=C)N=O,0.269
370
- CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,0.289
371
- 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)CC3,0.29
372
- O(C1=CC=CC=C1)CC2CO2,0.293
373
- O=C(C[C@@H](C[C@@H](/C=C/C1=C(C2=C(N1C(C)C)C=CC=C2)C3=CC=C(C=C3)F)O)O)O,0.304
374
- NC1=CC=CC(C)=C1.[H]Cl,0.304
375
- O=P(OCCCl)(OCCCl)OCCCl,0.304
376
- O=[N+](C1=CN=C(S1)N)[O-],0.307
377
- OS(=O)(=O)O.NN,0.314
378
- O=C1C2=C(C(=CC=C2C(=O)C3=C1C=CC=C3)C)[N+](=O)[O-],0.317
379
- C=CC#N,0.318
380
- O=[N+](C1=CC(=C(C=C1)OC)N)[O-],0.321
381
- C1(C2=CC=CC=C2)(C(NC(=NC1=O)[O-])=O)CC.[Na+],0.338
382
- C1(NC(CN1N=O)=O)=O,0.339
383
- O=S(C1=NC2=C(C=CC(=C2)OC)N1)CC3=C(C(=C(C=N3)C)OC)C,0.345
384
- OC1=C(C=CC=C1OC)O,0.348
385
- C\C(C)=C/Cl,0.351
386
- S=C(N1CCOCC1)SN1CCOCC1,0.366
387
- CC1(C(=C(CCC1)C)C=CC(=CC=CC(=CCOC(=O)C)C)C)C,0.381
388
- C1C(OC(O1)C(C)I)CO,0.391
389
- FCCl,0.402
390
- O\N=C1\CCCC1,0.413
391
- O=C1C2=C(C=CC=C2C(=O)C3=C1C=CC=C3)O,0.417
392
- CC1=C(C=CC=C1)N=O,0.419
393
- OCC(CO)(CBr)CBr,0.424
394
- NC1=CC2=C(C=CC=C2)C=C1,0.43
395
- C=CF,0.434
396
- NC1=C2C(=CC=C1)C(=CC=C2)N,0.44
397
- ClC(Cl)Br,0.443
398
- O=C1C2=CC(=CC=C2C(=O)C3=C1C=CC=C3)N,0.452
399
- C1C(C2=CC=CC=C2)O1,0.461
400
- NC(=O)OCC,0.464
401
- C1CO1,0.484
402
- C1=CC=CC=C1C(O)C(N(C)N=O)C,0.49
403
- CC(CON=O)C,0.525
404
- C1=C(C(=CC(=C1N)C)C)C.[H]Cl,0.574
405
- O=C1C2=C(C(=CC=C2N)N)C(=O)C3=C(C=CC(=C13)N)N,0.582
406
- [Mn+2].[S-]C(=S)NCCNC(=S)[S-],0.592
407
- [O-][N+](C1=CN=C(NC(NCC)=O)S1)=O,0.606
408
- O=C1C2=CC3=C(C=C2N(C=C1C(=O)O)CC)OCO3,0.639
409
- ,0.647
410
- OC1=C(C=CC=C1)O,0.649
411
- O=C(N(C)C)NC1=CC=C(C=C1)Cl,0.659
412
- [O-][N+](C)=O,0.662
413
- CCC1=CC=CC=C1,0.684
414
- O=C1N(CC(=O)N1)/N=C/C2=CC=C(O2)[N+](=O)[O-],0.684
415
- CC(OC1=CC=C(C=C1)Cl)(C(=O)OCC)C,0.696
416
- COC2=CC=C(C=C2)CN(CCN(C)C)C1=NC=CC=C1.OC(\C=C/C(O)=O)=O,0.697
417
- NC1=CC(=CC=C1OC)C,0.714
418
- CCCCOP(=O)(OCCCC)OCCCC,0.717
419
- O=[N+](C1=CC(=C(C=C1)N)O)[O-],0.72
420
- C(CCl)(F)(F)F,0.737
421
- OC1=CC=C(C=C1)O,0.752
422
- NC(=O)OC,0.754
423
- ON=C1C=CC(=NO)C=C1,0.767
424
- NC(C=C(C=C1)N)=C1OC.O=S(O)(O)=O,0.775
425
- C1/C=C\CN(O1)N=O,0.794
426
- O=[N+](OC(CO[N+](=O)[O-])CO[N+](=O)[O-])[O-],0.806
427
- 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+],0.834
428
- O=NN(C1=CC=CC=C1)C2=CC=CC=C2,0.842
429
- Cl\C=C\CCl,0.847
430
- N1=CC=CC=C1,0.851
431
- CCC(C)=NO,0.855
432
- 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+],0.864
433
- O=C(CC(C)C)OCC=C,0.865
434
- O=C1C2=C(N=C(C=C2)C)N(C=C1C(=O)O)CC,0.866
435
- CCCC1=CC2=C(C=C1)OCO2,0.871
436
- CC(C)(C)O,0.872
437
- ClC(=C(Cl)Cl)Cl,0.874
438
- Cl\C=C\CCl,0.901
439
- S=C([S-])NCCNC([S-])=S.[Zn+2],0.925
440
- C1(C(=CC=C(C=1)C)C)N.[H]Cl,0.964
441
- C=CCN=C=S,0.968
442
- CC1=C(C=C(C=C1)C)OCCCC(C(=O)O)(C)C,0.987
443
- N(C1C=CC(=CC=1)N=O)C2=CC=CC=C2,1.01
444
- O=C1C2=C(C=CC=C2O)C(=O)C3=CC=CC(=C13)O,1.02
445
- CN(C1=CC=CC=C1)C,1.03
446
- 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+],1.05
447
- F/C(F)=C(\F)F,1.07
448
- O=C(C1=CC=NC=C1)NN,1.09
449
- NC2=CC=C(C=C2N)C1=CC=C(N)C(N)=C1.Cl.Cl.Cl.Cl,1.1
450
- O=C(OCC)C=C,1.19
451
- NC1=CC=C(/N=N/C2=CC=CC=C2)C(N)=N1.Cl,1.21
452
- CC(=C)CCl,1.25
453
- OC(=O)C(Cl)Cl,1.25
454
- O=P(H)(OC)OC,1.26
455
- CC1CO1,1.28
456
- NC(=S)N,1.29
457
- C(=C/C=O)\[O-].[Na+],1.3
458
- Cn3nc(CO)nc3NCCCOc2cc(CN1CCCCC1)ccc2,1.33
459
- N(CC(=O)[O-])(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].O,1.34
460
- OC1=C(C=CC=C1)C2=CC=CC=C2,1.36
461
- CCBr,1.37
462
- C1(=C(C=CC=C1)N)N.[H]Cl.[H]Cl,1.37
463
- OC1=C(C=C(C=C1)C)/N=N/C2=CC=C(C=C2)NC(=O)C,1.41
464
- 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+],1.44
465
- ClC1=C(C=CC(=C1)Cl)OC2=CC=C(C=C2)[N+](=O)[O-],1.48
466
- NC1=C(C=CC(=C1)Cl)N,1.5
467
- CC(=C)[C@@H]1CCC(=CC1)C,1.5
468
- OC1=C(C=CC(=C1)/C=C/C(=O)O)O,1.65
469
- OC(=O)C1=CC=C(C=C1)[N+](=O)[O-],1.72
470
- CC(C)(C)NCC(O)C1=CC(O)=CC(=C1)O,1.82
471
- O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC,1.83
472
- O=N(=O)c1ccc(C)cc1,1.87
473
- CCCC1=CC2=C(C=C1COCCOCCOCCCC)OCO2,1.87
474
- NC2=NC(C3=CC=CC=C3)=C(CCOCC)C1=NC=NN12,1.93
475
- OC1=C(C=C(C=C1)N)[N+](=O)[O-],2
476
- OC1=C(C=CC(=C1)C)O,2
477
- OC1=C(C=C(C=C1Cl)Cl)Cl,2.05
478
- SC1=NC2=C(C=CC=C2)S1,2.06
479
- NC1=CC=CC=C1[H]Cl,2.08
480
- O(CC1(C)C)C1=O,2.11
481
- C1=CC=CC=C1,2.16
482
- ClC1=CC=CC=C1,2.19
483
- ClC(Cl)Cl,2.19
484
- NC1=C(C=CC(=C1)N)Cl,2.21
485
- OC1=CC=C(C=C1C(C)(C)C)OC,2.25
486
- O=N[O-].[Na+],2.42
487
- 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+],2.43
488
- BrC(Br)Br,2.56
489
- C1(=CC=CN=C1)CCl.[H]Cl,2.64
490
- [K+].[I-],2.65
491
- O=C2c1ccccc1C(=O)c3c2c(O)cc(O)c3O,2.65
492
- C=CCC1=CC=C2C(=C1)OCO2,2.72
493
- C1(=C(C=CC(=C1)N(CCO)CCO)NC)[N+]([O-])=O,2.75
494
- O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,2.83
495
- NC(NC1=CC=C(C=C1)OCC)=O,2.98
496
- C1COCCO1,3.03
497
- CC(=O)N,3.05
498
- CCC1CO1,3.05
499
- P(=O)(OC)(OC)N1CCOCC1,3.15
500
- N1(C(=CN=C1C)[N+](=O)[O-])CCO,3.17
501
- C1(=CC=C(C=C1)O)NC(C)=O,3.27
502
- OC1=C(O)C=C4C(C[C@](COC2=C3C=CC(O)=C2O)([C@@]34[H])O)=C1,3.31
503
- C1(=C(C=CC=C1)C(OCCCC)=O)C(OCC2=CC=CC=C2)=O,3.33
504
- COC1=CC(=C(C=C1)N)C,3.43
505
- CC=O,3.47
506
- BrC1=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C(Br)C(Br)=C1Br,3.48
507
- [Na+].[O-]C1=C(C=CC=C1)C2=CC=CC=C2,3.5
508
- C1=COC2=C1C=CC=C2,3.59
509
- C1=CC=C(C(O)C)C=C1,3.75
510
- O=C1N(C2=CC=CC=C2)N(C3=CC=CC=C3)C(=O)C1CCCC,3.76
511
- [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=C3,3.78
512
- OC1=CC=C2C(=C1/N=N/C3=C(C=C(C=C3)C)[N+](=O)[O-])C=CC=C2,3.81
513
- FC(F)(F)CNC(=N)Nc1ccn(CCCCC(N)=O)n1,3.82
514
- CC(=O)OC=C,3.96
515
- C(CCC)(CCC)C(=O)[O-].C(CCC)(CCC)C(=O)[O-].[Ca+2],3.98
516
- C3=CC=CC(NS(=O)(=O)C2=CC=C(N=NC1=CC=C(O)C(C(O)=O)=C1)C=C2)=N3,3.99
517
- CC1CC(OC(O1)C)OC(=O)C,4.11
518
- C(CC(=O)O)C(=O)O.C(OCCN(C)C)(C)(C1=CC=CC=C1)C2=CC=CC=N2,4.14
519
- ClC1=CC=C(C=C1)Cl,4.38
520
- C1=CC=CC=C1C(COC(N)=O)COC(N)=O,4.58
521
- CC(=C)C=C,4.6
522
- C=CC=C,4.83
523
- ClC(=CCl)Cl,5.08
524
- COC1=CC=C(C=C1)O,5.3
525
- O=[N+](C1=CC(=C(C=C1)O)N)[O-],5.44
526
- OC(=O)CCCCCCCCCCN,5.46
527
- COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,5.5
528
- CP(=O)(OC)OC,5.64
529
- C1CCCO1,5.64
530
- NC1=NC(=NC(=N1)N)N,5.83
531
- O=C1NC(=O)NC=C1,5.99
532
- Cl.Cl.Cl.Cc1ccc(cn1)C\C2=C\N/C(=N\C2=O)NCCSCc3ccc(CN(C)C)o3,6.43
533
- CN1N(C2=CC=CC=C2)C(=O)C=C1C,6.53
534
- O=C1N(C(=O)C2C1CC=CC2)SC(Cl)(Cl)Cl,6.92
535
- CC(=O)NC1=CC=C(C=C1)OCC,6.97
536
- O=CC1=CC=CO1,7.11
537
- 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+],7.11
538
- CC(OC)(C)C,7.96
539
- ClCCl,8.52
540
- ClC1=C(C(=C(C(=C1C#N)Cl)Cl)Cl)C#N,8.54
541
- CC1(CC(=CC(=O)C1)C)C,8.75
542
- 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+],8.77
543
- OC(=O)CN(CC(=O)O)CC(=O)O,9.26
544
- OC1=CC2=C(C=C1)OCO2,9.77
545
- [Al+3].[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC,10.3
546
- O=C1[N-]S(=O)(=O)C2=CC=CC=C12.[Na+],10.4
547
- CC1=NC=CN1,10.6
548
- O=C(OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC,11.7
549
- N=C(N)NC1=NC(CSCCNC2=NSN=C2N)=CS1,15.1
550
- ClC(Cl)C(F)(F)F,15.5
551
- O=C(CCC(=O)O)NN(C)C,15.6
552
- OCCOCCO,15.6
553
- 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+],16.9
554
- O=C1OC2=C(C=CC=C2)CC1,20
555
- CC1=C(C=CC=C1)S(=O)(=O)N,23.1
556
- CC1=CC=CC(C)=C1,29.3
557
- CC1=CC=CC=C1,33.2
558
- NCC1(CC(=O)O)CCCCC1,34.2
559
- CC1=C(C=CC(=C1)C)C,36.2
560
- C12(C(=CC(=CC=1S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC(=C2/N=N/C3=C4C(=C(C=C3)S(=O)(=O)[O-])C=CC=C4)O).[Na+].[Na+].[Na+],40.5
561
- C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,43.4
562
- CC(Cl)(Cl)F,45
563
- NC1=C(C=CC=C1)C(=O)OC/C=C/C2=CC=CC=C2,47.8
564
- CC(C)=C,63.3
565
- C(O)(=O)[O-].[K+],130
566
- CCO,198
567
- FCC(F)(F)F,293
568
- NCC(O)=O,342