lazar 0.0.7 → 0.0.9

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (61) hide show
  1. checksums.yaml +4 -4
  2. data/.gitignore +3 -0
  3. data/README.md +2 -1
  4. data/VERSION +1 -1
  5. data/ext/lazar/extconf.rb +15 -76
  6. data/ext/lazar/rinstall.R +9 -0
  7. data/lazar.gemspec +7 -7
  8. data/lib/classification.rb +5 -78
  9. data/lib/compound.rb +201 -44
  10. data/lib/crossvalidation.rb +224 -121
  11. data/lib/dataset.rb +83 -93
  12. data/lib/error.rb +1 -1
  13. data/lib/experiment.rb +99 -0
  14. data/lib/feature.rb +2 -54
  15. data/lib/lazar.rb +47 -34
  16. data/lib/leave-one-out-validation.rb +205 -0
  17. data/lib/model.rb +131 -76
  18. data/lib/opentox.rb +2 -2
  19. data/lib/overwrite.rb +37 -0
  20. data/lib/physchem.rb +133 -0
  21. data/lib/regression.rb +117 -189
  22. data/lib/rest-client-wrapper.rb +4 -5
  23. data/lib/unique_descriptors.rb +6 -7
  24. data/lib/validation.rb +63 -69
  25. data/test/all.rb +2 -2
  26. data/test/classification.rb +41 -0
  27. data/test/compound.rb +116 -7
  28. data/test/data/LOAEL_log_mg_corrected_smiles.csv +567 -567
  29. data/test/data/LOAEL_log_mmol_corrected_smiles.csv +566 -566
  30. data/test/data/LOAEL_mmol_corrected_smiles.csv +568 -0
  31. data/test/data/batch_prediction.csv +25 -0
  32. data/test/data/batch_prediction_inchi_small.csv +4 -0
  33. data/test/data/batch_prediction_smiles_small.csv +4 -0
  34. data/test/data/hamster_carcinogenicity.json +3 -0
  35. data/test/data/loael.csv +568 -0
  36. data/test/dataset-long.rb +5 -8
  37. data/test/dataset.rb +31 -11
  38. data/test/default_environment.rb +11 -0
  39. data/test/descriptor.rb +26 -41
  40. data/test/error.rb +1 -3
  41. data/test/experiment.rb +301 -0
  42. data/test/feature.rb +22 -10
  43. data/test/lazar-long.rb +43 -23
  44. data/test/lazar-physchem-short.rb +19 -16
  45. data/test/prediction_models.rb +20 -0
  46. data/test/regression.rb +43 -0
  47. data/test/setup.rb +3 -1
  48. data/test/test_environment.rb +10 -0
  49. data/test/validation.rb +92 -26
  50. metadata +64 -38
  51. data/lib/SMARTS_InteLigand.txt +0 -983
  52. data/lib/bbrc.rb +0 -165
  53. data/lib/descriptor.rb +0 -247
  54. data/lib/neighbor.rb +0 -25
  55. data/lib/similarity.rb +0 -58
  56. data/mongoid.yml +0 -8
  57. data/test/descriptor-long.rb +0 -26
  58. data/test/fminer-long.rb +0 -38
  59. data/test/fminer.rb +0 -52
  60. data/test/lazar-fminer.rb +0 -50
  61. data/test/lazar-regression.rb +0 -27
data/test/data/LOAEL_log_mmol_corrected_smiles.csv CHANGED
@@ -1,568 +1,568 @@
1
1
  SMILES,LOAEL_log_mmol_kg_bw_day
2
- 'C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+]',2.12309380508316
3
- 'O1C(=O)C(O)=C(O)C1C(O)CO',1.76137662853832
4
- 'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',2.95101092705237
5
- 'c(cccc1)(c1)C(C)C',2.41523206875268
6
- 'O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1',2.66642980233607
7
- 'O=C(OCC)c(c(ccc1)C(=O)OCC)c1',1.69992305435084
8
- 'O=C(OC(OC(OC1C)C)C1)C',3.14412407646651
9
- 'Oc(c(ccc1)C)c1C',4.30879341594785
10
- 'Oc(ccc(c1C)C)c1',3.94081663065326
11
- 'O=C(OCC)C=C',2.60605102798022
12
- 'c(cccc1)(c1)CC',2.41532120099855
13
- 'OCCO',2.39492662325430
14
- 'c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC',2.04964162538818
15
- 'O=C',2.56368333860036
16
- 'O=C(O)C=CC(=O)O',2.03090237239810
17
- 'OCC(O)CO',1.12645271808123
18
- 'O=C(OC)c(ccc(O)c1)c1',2.00617304782278
19
- 'O=C(OCCC)c(ccc(O)c1)c1',2.07966468441907
20
- 'CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C',2.87687871256153
21
- 'OC(C(CCC1C)C(C)C)C1',2.42080757876423
22
- 'O=C(O)C(=C)C',2.54049719303574
23
- 'O=C(OC)c(c(O)ccc1)c1',2.62596180611118
24
- 'Oc(cccc1)c1',2.43708305310291
25
- 'O=C(OCCC)c(cc(O)c(O)c1O)c1',2.3902301635117
26
- 'OCC(O)C1C(O)=C(O)C(=O)O1',2.05436782171583
27
- 'c(cccc1)(c1)C=C',3.69543631002744
28
- 'O=Cc(occ1)c1',3.20450009536782
29
- 'NCCNc1cccc2ccccc12',3.37247609215110
30
- 'CN(C)(C)CCCl',2.64921593816204
31
- 'O=C(Nc(ccc(c1)C(=O)CCl)c1)C',2.12695072080225
32
- 'c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl',4.04444942813338
33
- 'CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O)',4.491054148917
34
- 'O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3',2.36568501290040
35
- 'O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO',3.02438986505162
36
- 'Cc1cccc(CC)c1N(C(=O)CCl)COCC',3.73201897895503
37
- 'C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+]',3.32865137721601
38
- 'CCc1cccc(CC)c1N(COC)C(=O)CCl',4.25489772423536
39
- 'O=C(Nc(ccc(OCC)c1N)c1)C',2.21459876477238
40
- 'Oc(ccc(N)c1)c1',2.20160364320713
41
- 'CC(N)CC(=CC=C1)C=C1',4.43202666692597
42
- 'O(c(ccc(c1)C=CC)c1)C',2.63429468422019
43
- 'COc1ccc(N)cc1',2.41466474972438
44
- 'O=C(O)c(c(N)ccc1)c1',1.69766082403086
45
- 'Clc2cccc(c2)c1ccccc1',4.67360340221543
46
- 'O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O',3.30147753146833
47
- 'n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3',5.00327683569969
48
- 'COC(=O)NS(=O)(=O)c1ccc(N)cc1',3.10691015775373
49
- 'S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O)',5.94520088604013
50
- 'CNC(=O)Oc1ccccc1OC(C)C',3.62167823549204
51
- 'CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2',4.07003600375764
52
- 'O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O',2.99569446127058
53
- 'c(c(cccc1)c1)(cccc2)c2',2.79016633269067
54
- 'BrC(Cl)Cl',3.10044647372987
55
- 'ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O)',4.46372003271591
56
- 'O=C(Oc(c(c(ccc1)cc2)c1)c2)NC',4.11054922260167
57
- 'CC1=C(SCCO1)C(=O)Nc2ccccc2',3.89450458533419
58
- 'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',6.18118555259066
59
- 'O=C(O)CCl',3.49829685836143
60
- 'ClC(=CC=C1N)C=C1',4.32760254782945
61
- 'CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2',4.57623015760927
62
- 'n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl',4.15566728690676
63
- 'OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO',2.91745349144784
64
- 'S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1',5.65653611167129
65
- 'CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C',4.86289269710557
66
- 'C(C1C2C(C(O)C(O1)OC8C(OC(OC7C(OC(OC6C(OC(OC5C(C(C(OC4C(C(C(OC3C(C(C(O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)C(C6O)O)CO)C(C7O)O)CO)C(C8O)O)CO)O)O',2.85087205247326
67
- 'n1c(N)nc(N)nc1NC2CC2',4.04449742637606
68
- 'COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl',2.82212129862366
69
- 'O=C(O)C(Cl)(Cl)C',3.70545399970477
70
- 'Nc1cc(N)c(O)cc1',3.69597355155454
71
- 'FC(F)(Cl)Cl',2.90638355650622
72
- 'ClCCl',3.23010431252803
73
- 'O=P(OC)(OC)OC=C(Cl)Cl',4.98261676287965
74
- 'OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl',4.26774140719551
75
- 'ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl',6.88185159467056
76
- 'CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3',3.2998650117386
77
- 'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',4.58922787551359
78
- 'CC1=C(C)S(=O)(=O)CCS1(=O)=O',4.32277979319225
79
- 'O=C(NC)CSP(OC)(OC)=S',5.96238343177818
80
- 'COc1ccc(N)c(OC)c1',2.74428856020296
81
- 'COP(=O)OC',3.04158586769746
82
- 'CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1',3.72891101170516
83
- 'CN(C)C(=O)C(c1ccccc1)c2ccccc2',3.90184372972497
84
- 'N(c(cccc1)c1)c(cccc2)c2',3.73709625897028
85
- 'C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3',5.50194904825203
86
- 'CCOP(=S)(OCC)SCCSCC',6.43839047104826
87
- 'NC(=S)NNC(N)=S',2.20039466208170
88
- 'O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1',4.58938077582749
89
- 'O=P(O)(O)CCCl',2.98375855767924
90
- 'O=C(OCC)C(O1)C1(c(cccc2)c2)C',3.07133013436744
91
- 'COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3',4.30008455052816
92
- 'CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1',4.11967251914367
93
- 'c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',5.30355258529792
94
- 'S=P(OCC)(Sc1ccccc1)CC',5.192858916992
95
- 'n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC',4.19021010110931
96
- 'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',4.76466896003284
97
- 'O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O',5.17048924956396
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- 'O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2',3.70296927879496
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- 'n(c(c(ccc1)cc2)c1O)c2',3.00650487851870
100
- 'c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2',3.87095923630552
101
- 'COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2',3.81664542550781
102
- 'n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC',3.12325069281768
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- 'CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC',3.82001485148442
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- 'CN(C)(CCC1)CC1',2.88160770091708
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- 'O=P(SCCCC)(SCCCC)SCCCC',5.40072574498715
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- 'COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C',3.65023995836629
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- 'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',5.17945311726922
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- 'CNC(=O)ON=C(C)SC',4.21007789203115
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- 'COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O)',6.02235818715591
110
- 'O=C1N(N)C(SC)=NN=C1C(C)(C)C',4.15490651136806
111
- 'COP(=O)(OC)OC(Br)C(Cl)(Cl)Br',5.27964840060116
112
- 'OC(C(N)C1O)C(C)OC1(C)OC(CC(C)(C(C2O)C(O)=O)OC(O)(C2)CC(O)CC(C)(O3)C3C=C4)C=CC=CC=CC=CCC(C)OC4=O',3.99258108069112
113
- 'O=N(=O)c(ccc(c1N)C)c1',4.27918373941654
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- 'O=N(=O)c(c(N)ccc1N)c1',3.24556564669417
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- 'O=C(O)C(=C(N)C=C1N(=O)=O)C=C1',2.18667157840130
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- 'O=N(=O)c(c(c(ccc1)cc2)c1)c2',3.0209838975238
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- 'c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2',3.26105456902449
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- 'CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C',4.83912722706429
119
- 'CNC(=O)ON=C(SC)C(=O)N(C)C',4.64199221806157
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- 'CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O',4.92021372679140
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- 'Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl',4.42543075349016
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- 'NC(=N)NC(=N)NCCc1ccccc1',3.44898061811695
123
- 'COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O)',4.20046887469431
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- 'CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC',4.38676470716829
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- 'ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl',5.73572355899233
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- 'O=C(OC(=O)c1cccc2)c12',2.09688233455707
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- 'Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl',3.60469254298773
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- 'CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1',5.08683453410041
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- 'Nc3ccc2cc1ccc(N)cc1nc2c3',3.64856042750458
130
- 'CCC(=O)Nc1ccc(Cl)c(Cl)c1',4.03758556402413
131
- 'Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2',4.13636586052483
132
- 'O=C(N)c(nccn1)c1',2.19322585277166
133
- 'Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1',2.17199481319419
134
- 'CCC(O)(C)C#C',3.32910149752408
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- 'CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC',4.56776852431159
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- 'O=C(NS(=O)(=O)c1cccc2)c12',1.70634501494627
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- 'c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C',3.34350563448343
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- 'n(c(nc(n1)NCC)NCC)c1Cl',4.60564260851438
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- 'O=[S](NC1CCCCC1)(=O)[O-].[Na+]',1.74712743618051
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- 'O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC',1.70187402783236
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- 'O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC',1.77657920852493
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- 'O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2',3.92604632938062
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- 'CCNc1nc(NC(C)(C)C)nc(SC)n1',4.2065674883771
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- 'Oc(c(cc(c1)C(C)(C)C)Cl)c1',2.93192524190336
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- 'C(C(Cl)Cl)(Cl)Cl',3.19149572716769
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- 'COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl',3.5634357799466
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- 'CCN(CC)C(=O)SCc1ccc(Cl)cc1',4.71227844003234
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- 'COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC',4.0293761165818
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- 'N(C(=S)SSC(N(C)C)=S)(C)C',4.20490259955842
150
- 'c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C',2.37359490910830
151
- 'Cc1cc(N)ccc1NOS(O)(=O)=O',3.07409722667645
152
- 'C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',5.34570506657104
153
- 'O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1',4.40736115725459
154
- 'FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O',3.92334642542511
155
- 'Cc1cc(C)c(N)cc1C',3.33165612180841
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- 'CC(O)(C(O)C(O1)C)CC1(C)OC(C(C)O2)C(C(O)C2(C)OC(C(C)C(O)CC(=O)OC(CC)C3COC(C(OC)C4OC)OC(C)C4O)C(CC=O)CC(C)C(=O)C=CC(=C3)C)N(C)C',3.27607248348466
157
- 'c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O)',3.59380666266014
158
- 'O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12',6.20735970305
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- 'COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O',3.26276588262396
160
- 'CC(C(=O)O)OC1=CC(=CC=C1)Cl',3.30237197471763
161
- 'P12P3P1P23',1.92514612424786
162
- 'C(CO)O',2.19080664059838
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- 'CCCCOCC(C)OCC(C)O',3.17218289921228
164
- 'C(CO)O',1.49183663626236
165
- 'C(CO)O',1.82907880458079
166
- '[O-][As](=O)([O-])[O-]',4.34688225631145
167
- '[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F',5.1159116373222
168
- 'N(C(=S)SSC(N(C)C)=S)(C)C',4.32029601826049
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- 'COP(=O)(N)SC',5.19537431180606
170
- 'N(C(=S)SSC(N(C)C)=S)(C)C',4.64300653228067
171
- 'COP(=O)(NC(=O)(C))SC',3.71877648742193
172
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- 'CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O',3.74554900711723
348
- 'c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2',4.20939714153443
349
- 'CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]',3.77134379610358
350
- 'C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl',3.18978539843532
351
- 'CCCCC1=C(NC(=NC1=O)NCC)C',3.92280444363211
352
- 'n(c(nc(n1)NCC)NCC)c1Cl',4.58033674324961
353
- 'FC(F)(F)C(C=C1N(=O)=O)=CC(N(=O)=O)=C1N(CC)CC(C)=C',4.42587730748324
354
- 'C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3',4.11903913677133
355
- 'CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]',3.94325990345253
356
- 'CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl',4.60419765136131
357
- 'CCC1=C(C(=CC=C1)CC)N(CNC(=O)C)C(=O)CCl',3.67657281690409
358
- 'NC(=N)NCCCCCCCCCCCC(OC(=O)C)',3.99309483347533
359
- 'C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl',2.75857660132254
360
- 'CC(C)C(C(=O)OC(C(#N))c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3',4.22520594870835
361
- 'CC(C)C1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C(C)C)O',4.09683471023993
362
- 'CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]',3.92606530797808
363
- 'CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl',3.74923930876524
364
- 'CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C',4.3407141033807
365
- 'CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC',3.06493353581742
366
- 'CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2',3.84966174557959
367
- 'CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3',4.87646988000983
368
- 'Clc1ccccc1c2nnc(c3ccccc3Cl)nn2',4.1806220183605
369
- 'CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2',4.4790525467538
370
- 'CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl',3.79491137150459
371
- 'c1(O2)c(CC2(C)C)cccc1OC(=O)N(C)SN(CCCC)CCCC',4.18246564622765
372
- 'CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F',5.10648736510651
373
- 'COC1=CC(=C(C=C1Cl)OC)Cl',3.21917344408706
374
- 'CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C',4.39966173548004
375
- 'n(c(nc(n1)NC(C)C)NCC)c1Cl',3.93587643048823
376
- 'CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O',3.8694430122441
377
- 'CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O)',3.8625999735624
378
- 'c1cc(OC(F)(F)F)ccc1C(O)(C(C)C)c2cncnc2',4.41176854866759
379
- 'COP(=O)(C(C(Cl)(Cl)Cl)O)OC',4.10964043198952
380
- 'C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O',3.46138721019571
381
- 'CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]',4.8417219607834
382
- 'CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]',3.96545863474241
383
- 'CCSC(=O)N1CCCCCC1',4.10198823735002
384
- 'CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C',3.86588082257473
385
- 'ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O)',4.36681001970786
386
- 'COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F',3.52443042732356
387
- 'CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O',4.07300621285581
388
- 'CC1=C(C=CC(=C1)Cl)OCC(=O)O',4.70031198338967
389
- 'COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC',3.81158305905272
390
- 'C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl',5.15835722073531
391
- '[O-]Br(=O)=O',4.3215481796762
392
- 'OP(=O)OCC',2.4395258763695
393
- 'COP(N)(=O)SC',6.14961682124539
394
- 'CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1',5.30586339308612
395
- 'CCOP(=S)(OCC)SCCSCC',6.8363304797203
396
- 'CCOP(=S)(OCC)SCSP(=S)(OCC)OCC',5.28383935473594
397
- 'O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC',2.39277487311710
398
- 'CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C',4.46746902029786
2
+ C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+],2.12309380508316
3
+ O1C(=O)C(O)=C(O)C1C(O)CO,1.76137662853832
4
+ C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,2.95101092705237
5
+ c(cccc1)(c1)C(C)C,2.41523206875268
6
+ O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,2.66642980233607
7
+ O=C(OCC)c(c(ccc1)C(=O)OCC)c1,1.69992305435084
8
+ O=C(OC(OC(OC1C)C)C1)C,3.14412407646651
9
+ Oc(c(ccc1)C)c1C,4.30879341594785
10
+ Oc(ccc(c1C)C)c1,3.94081663065326
11
+ O=C(OCC)C=C,2.60605102798022
12
+ c(cccc1)(c1)CC,2.41532120099855
13
+ OCCO,2.39492662325430
14
+ c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,2.04964162538818
15
+ O=C,2.56368333860036
16
+ O=C(O)C=CC(=O)O,2.03090237239810
17
+ OCC(O)CO,1.12645271808123
18
+ O=C(OC)c(ccc(O)c1)c1,2.00617304782278
19
+ O=C(OCCC)c(ccc(O)c1)c1,2.07966468441907
20
+ CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,2.87687871256153
21
+ OC(C(CCC1C)C(C)C)C1,2.42080757876423
22
+ O=C(O)C(=C)C,2.54049719303574
23
+ O=C(OC)c(c(O)ccc1)c1,2.62596180611118
24
+ Oc(cccc1)c1,2.43708305310291
25
+ O=C(OCCC)c(cc(O)c(O)c1O)c1,2.3902301635117
26
+ OCC(O)C1C(O)=C(O)C(=O)O1,2.05436782171583
27
+ c(cccc1)(c1)C=C,3.69543631002744
28
+ O=Cc(occ1)c1,3.20450009536782
29
+ NCCNc1cccc2ccccc12,3.37247609215110
30
+ CN(C)(C)CCCl,2.64921593816204
31
+ O=C(Nc(ccc(c1)C(=O)CCl)c1)C,2.12695072080225
32
+ c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,4.04444942813338
33
+ CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),4.491054148917
34
+ O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3,2.36568501290040
35
+ O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,3.02438986505162
36
+ Cc1cccc(CC)c1N(C(=O)CCl)COCC,3.73201897895503
37
+ C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+],3.32865137721601
38
+ CCc1cccc(CC)c1N(COC)C(=O)CCl,4.25489772423536
39
+ O=C(Nc(ccc(OCC)c1N)c1)C,2.21459876477238
40
+ Oc(ccc(N)c1)c1,2.20160364320713
41
+ CC(N)CC(=CC=C1)C=C1,4.43202666692597
42
+ O(c(ccc(c1)C=CC)c1)C,2.63429468422019
43
+ COc1ccc(N)cc1,2.41466474972438
44
+ O=C(O)c(c(N)ccc1)c1,1.69766082403086
45
+ Clc2cccc(c2)c1ccccc1,4.67360340221543
46
+ O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,3.30147753146833
47
+ n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,5.00327683569969
48
+ COC(=O)NS(=O)(=O)c1ccc(N)cc1,3.10691015775373
49
+ S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.94520088604013
50
+ CNC(=O)Oc1ccccc1OC(C)C,3.62167823549204
51
+ CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,4.07003600375764
52
+ O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O,2.99569446127058
53
+ c(c(cccc1)c1)(cccc2)c2,2.79016633269067
54
+ BrC(Cl)Cl,3.10044647372987
55
+ ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),4.46372003271591
56
+ O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,4.11054922260167
57
+ CC1=C(SCCO1)C(=O)Nc2ccccc2,3.89450458533419
58
+ ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.18118555259066
59
+ O=C(O)CCl,3.49829685836143
60
+ ClC(=CC=C1N)C=C1,4.32760254782945
61
+ CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,4.57623015760927
62
+ n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl,4.15566728690676
63
+ OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO,2.91745349144784
64
+ S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,5.65653611167129
65
+ CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C,4.86289269710557
66
+ C(C1C2C(C(O)C(O1)OC8C(OC(OC7C(OC(OC6C(OC(OC5C(C(C(OC4C(C(C(OC3C(C(C(O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)C(C6O)O)CO)C(C7O)O)CO)C(C8O)O)CO)O)O,2.85087205247326
67
+ n1c(N)nc(N)nc1NC2CC2,4.04449742637606
68
+ COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,2.82212129862366
69
+ O=C(O)C(Cl)(Cl)C,3.70545399970477
70
+ Nc1cc(N)c(O)cc1,3.69597355155454
71
+ FC(F)(Cl)Cl,2.90638355650622
72
+ ClCCl,3.23010431252803
73
+ O=P(OC)(OC)OC=C(Cl)Cl,4.98261676287965
74
+ OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,4.26774140719551
75
+ ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,6.88185159467056
76
+ CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3,3.2998650117386
77
+ O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,4.58922787551359
78
+ CC1=C(C)S(=O)(=O)CCS1(=O)=O,4.32277979319225
79
+ O=C(NC)CSP(OC)(OC)=S,5.96238343177818
80
+ COc1ccc(N)c(OC)c1,2.74428856020296
81
+ COP(=O)OC,3.04158586769746
82
+ CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1,3.72891101170516
83
+ CN(C)C(=O)C(c1ccccc1)c2ccccc2,3.90184372972497
84
+ N(c(cccc1)c1)c(cccc2)c2,3.73709625897028
85
+ C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,5.50194904825203
86
+ CCOP(=S)(OCC)SCCSCC,6.43839047104826
87
+ NC(=S)NNC(N)=S,2.20039466208170
88
+ O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,4.58938077582749
89
+ O=P(O)(O)CCCl,2.98375855767924
90
+ O=C(OCC)C(O1)C1(c(cccc2)c2)C,3.07133013436744
91
+ COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3,4.30008455052816
92
+ CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,4.11967251914367
93
+ c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,5.30355258529792
94
+ S=P(OCC)(Sc1ccccc1)CC,5.192858916992
95
+ n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC,4.19021010110931
96
+ C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.76466896003284
97
+ O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O,5.17048924956396
98
+ O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2,3.70296927879496
99
+ n(c(c(ccc1)cc2)c1O)c2,3.00650487851870
100
+ c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,3.87095923630552
101
+ COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2,3.81664542550781
102
+ n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC,3.12325069281768
103
+ CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,3.82001485148442
104
+ CN(C)(CCC1)CC1,2.88160770091708
105
+ O=P(SCCCC)(SCCCC)SCCCC,5.40072574498715
106
+ COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,3.65023995836629
107
+ S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.17945311726922
108
+ CNC(=O)ON=C(C)SC,4.21007789203115
109
+ COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O),6.02235818715591
110
+ O=C1N(N)C(SC)=NN=C1C(C)(C)C,4.15490651136806
111
+ COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,5.27964840060116
112
+ OC(C(N)C1O)C(C)OC1(C)OC(CC(C)(C(C2O)C(O)=O)OC(O)(C2)CC(O)CC(C)(O3)C3C=C4)C=CC=CC=CC=CCC(C)OC4=O,3.99258108069112
113
+ O=N(=O)c(ccc(c1N)C)c1,4.27918373941654
114
+ O=N(=O)c(c(N)ccc1N)c1,3.24556564669417
115
+ O=C(O)C(=C(N)C=C1N(=O)=O)C=C1,2.18667157840130
116
+ O=N(=O)c(c(c(ccc1)cc2)c1)c2,3.0209838975238
117
+ c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2,3.26105456902449
118
+ CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C,4.83912722706429
119
+ CNC(=O)ON=C(SC)C(=O)N(C)C,4.64199221806157
120
+ CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,4.92021372679140
121
+ Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl,4.42543075349016
122
+ NC(=N)NC(=N)NCCc1ccccc1,3.44898061811695
123
+ COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),4.20046887469431
124
+ CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,4.38676470716829
125
+ ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl,5.73572355899233
126
+ O=C(OC(=O)c1cccc2)c12,2.09688233455707
127
+ Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl,3.60469254298773
128
+ CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,5.08683453410041
129
+ Nc3ccc2cc1ccc(N)cc1nc2c3,3.64856042750458
130
+ CCC(=O)Nc1ccc(Cl)c(Cl)c1,4.03758556402413
131
+ Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,4.13636586052483
132
+ O=C(N)c(nccn1)c1,2.19322585277166
133
+ Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1,2.17199481319419
134
+ CCC(O)(C)C#C,3.32910149752408
135
+ CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC,4.56776852431159
136
+ O=C(NS(=O)(=O)c1cccc2)c12,1.70634501494627
137
+ c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C,3.34350563448343
138
+ n(c(nc(n1)NCC)NCC)c1Cl,4.60564260851438
139
+ O=[S](NC1CCCCC1)(=O)[O-].[Na+],1.74712743618051
140
+ O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC,1.70187402783236
141
+ O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC,1.77657920852493
142
+ O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2,3.92604632938062
143
+ CCNc1nc(NC(C)(C)C)nc(SC)n1,4.2065674883771
144
+ Oc(c(cc(c1)C(C)(C)C)Cl)c1,2.93192524190336
145
+ C(C(Cl)Cl)(Cl)Cl,3.19149572716769
146
+ COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,3.5634357799466
147
+ CCN(CC)C(=O)SCc1ccc(Cl)cc1,4.71227844003234
148
+ COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,4.0293761165818
149
+ N(C(=S)SSC(N(C)C)=S)(C)C,4.20490259955842
150
+ c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C,2.37359490910830
151
+ Cc1cc(N)ccc1NOS(O)(=O)=O,3.07409722667645
152
+ C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,5.34570506657104
153
+ O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1,4.40736115725459
154
+ FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,3.92334642542511
155
+ Cc1cc(C)c(N)cc1C,3.33165612180841
156
+ CC(O)(C(O)C(O1)C)CC1(C)OC(C(C)O2)C(C(O)C2(C)OC(C(C)C(O)CC(=O)OC(CC)C3COC(C(OC)C4OC)OC(C)C4O)C(CC=O)CC(C)C(=O)C=CC(=C3)C)N(C)C,3.27607248348466
157
+ c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O),3.59380666266014
158
+ O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12,6.20735970305
159
+ COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O,3.26276588262396
160
+ CC(C(=O)O)OC1=CC(=CC=C1)Cl,3.30237197471763
161
+ P12P3P1P23,1.92514612424786
162
+ C(CO)O,2.19080664059838
163
+ CCCCOCC(C)OCC(C)O,3.17218289921228
164
+ C(CO)O,1.49183663626236
165
+ C(CO)O,1.82907880458079
166
+ [O-][As](=O)([O-])[O-],4.34688225631145
167
+ [Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,5.1159116373222
168
+ N(C(=S)SSC(N(C)C)=S)(C)C,4.32029601826049
169
+ COP(=O)(N)SC,5.19537431180606
170
+ N(C(=S)SSC(N(C)C)=S)(C)C,4.64300653228067
171
+ COP(=O)(NC(=O)(C))SC,3.71877648742193
172
+ C1=CC=C(C=C1)NC(=O)NC2=CN=NS2,3.86579667362138
173
+ CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C,5.83934493677328
174
+ CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC,4.54957865212472
175
+ CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,5.3072756271046
176
+ NC(CCCC1)C1,3.22924248946341
177
+ CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,4.00572916683684
178
+ ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,5.91357931241363
179
+ CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,3.29065345190954
180
+ OC(=O)CNCP(O)(O)=O,2.22807446683025
181
+ C1CNC(=S)N1,5.64754514108144
182
+ O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,4.6004830749906
183
+ C1=CC=C2C(=C1)NC(=S)S2,2.34830823871711
184
+ CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,4.54479494223028
185
+ c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl,5.99211484281248
186
+ COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,3.44172416093488
187
+ C1=CC(=CC=C1Cl)Cl,2.690201870583
188
+ CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.63075480518045
189
+ COP(=O)(OC)OC=C(Cl)Cl,5.01190613898164
190
+ CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,5.84103248074378
191
+ CNC(=O)N(C)c1nnc(s1)C(C)(C)C,3.75647357868479
192
+ CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,3.13153975286541
193
+ CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,4.41694364962485
194
+ CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.54086743953507
195
+ C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl,4.82267631193248
196
+ O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2,4.24731476483975
197
+ O=C(N(C)C)Nc(ccc(c1)Cl)c1,3.2011773320931
198
+ O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12,3.47797354595327
199
+ CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,3.27691146056582
200
+ C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,4.64549583771218
201
+ CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,5.2845529417803
202
+ C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.80088113268728
203
+ COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl,3.80827186579208
204
+ C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,7.56218566972996
205
+ CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.19455618753918
206
+ CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21,3.43353645191675
207
+ ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.17413857281627
208
+ CC(=CC(=O)NC)OP(=O)(OC)OC,5.6954106911713
209
+ CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O),4.19219820184676
210
+ CC(C)Nc1nc(Cl)nc(NC(C)C)n1,3.66220959497816
211
+ CC(C(=O)O)(Cl)Cl,3.45627084235452
212
+ CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.76271618915143
213
+ O=C(NC)CSP(OC)(OC)=S,4.6613534361142
214
+ C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl,7.70850413051807
215
+ COC(=O)C1=CC=CC=C1C(=O)OC,1.98718344722018
216
+ CCOP(=S)(OCC)SCSC(C)(C)C,6.76107133056166
217
+ CCC(C)SP(=O)(OCC)SC(C)CC,6.0340541201743
218
+ CCOP(=S)(OCC)SCSC(C)(C)C,5.1590113392337
219
+ C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl,4.79534478918374
220
+ O=C(O)C(C(C(=O)O)C(O1)CC2)C12,3.20919319571953
221
+ O=C(Oc(c(OC(C1)(C)C)c1cc2)c2)NC,4.64591798599928
222
+ Oc(c(c(c(c1)Cl)Cl)Cc(c(c(cc2Cl)Cl)Cl)c2O)c1Cl,4.9105214638308
223
+ CC1(CON(C1=O)CC2=CC=CC=C2Cl)C,4.04722605916309
224
+ CCC(C)N1C(=O)C(=C(NC1=O)C)Br,3.6209530011803
225
+ CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,5.17081600643967
226
+ CNC(=O)OC1=CC=CC(=C1)N=CN(C)C,4.24798445482129
227
+ CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C,3.76184922452045
228
+ CCOP(=S)(CC)SC1=CC=CC=C1,4.6925459996104
229
+ CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O,5.19738625502110
230
+ N1CC(C)(C)CNC1=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc3ccc(C(F)(F)F)cc3,4.99517458001903
231
+ CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F,4.9591800647055
232
+ CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C,4.45886884853594
233
+ S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.57739312594126
234
+ CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,4.38691132629296
235
+ S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.14932086869605
236
+ CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F,3.72005974473228
237
+ O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,3.77865560759679
238
+ CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,4.34489545637121
239
+ O=C(ON=CC(SC)(C)C)NC,6.27935493374302
240
+ ClC(Cl)(Cl)CC1(OC1)c2cc(Cl)cc(Cl)c2,4.02860782189294
241
+ CCC1CCCC(C(C(=O)C2CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5CC(C(C(C5OC)OC)OC)C)C)OC6CCC(C(O6)C)N(C)C,4.48549336200642
242
+ CC(C)(C)C(=NOC(=O)NC)CSC,4.56093515068149
243
+ CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl,3.81685069684023
244
+ CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C,3.12242048929166
245
+ C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,4.47732480426449
246
+ CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC,3.00221511481659
247
+ CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C,3.68988952034363
248
+ C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl,3.85273501931079
249
+ CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl,4.47670895789257
250
+ CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC,5.04368703263975
251
+ CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C,4.27743796844594
252
+ CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C,3.76093729967937
253
+ COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl,5.03145309127161
254
+ CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2,3.95268441956944
255
+ CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl,4.53591743757444
256
+ CC(C)=CC3C(C(=O)OCc2coc(Cc1ccccc1)c2)C3(C)C,3.4325717246993
257
+ CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC,4.44776025923588
258
+ CC1=CC(=C(C(=C1)OC(=O)NC)C)C,3.513780491163
259
+ CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C,3.26228942932097
260
+ CC1=C2C(=CC=C1)SC3=NN=CN23,3.78564431476757
261
+ CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,3.55619540984755
262
+ CCCN(CCC)C(=O)SCC,4.32294999482974
263
+ CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC,3.82926385227003
264
+ COP(=S)(OC)Oc1ccc(SC)c(C)c1,4.87052572632858
265
+ COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC,3.92309028461827
266
+ CCSC(=O)N(CC(C)C)CC(C)C,3.33720244245390
267
+ CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1,4.42326053700057
268
+ CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C,3.36853572230648
269
+ CC1=CC(=CC(=C1C)C)OC(=O)NC,4.28610219788592
270
+ CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl,5.53512353543065
271
+ C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O,3.63845107729718
272
+ C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,5.00270088682186
273
+ C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],3.37340446386955
274
+ CCCC(=NOCC)C1C(=O)CC(CC1=O)CC(C)SCC,4.29612718117234
275
+ ClC2(Cl)C4(Cl)C1(Cl)C5(Cl)C(Cl)(Cl)C3(Cl)C1(Cl)C2(Cl)C3(Cl)C45Cl,5.89173094758972
276
+ CCN(C1CCCCC1)C(=O)SCC,4.85603479370532
277
+ CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl,3.260038251795
278
+ C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F,2.70762229375841
279
+ CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C,3.49996484386965
280
+ C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br,4.76483992624863
281
+ C1=NNC(=N1)N,4.52675248773797
282
+ C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,4.16607614499238
283
+ C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl,5.08373349418451
284
+ FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,2.52540641675307
285
+ CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,3.60553192639024
286
+ C1=CC(=C(C(=C1)Cl)C#N)Cl,4.83761727241192
287
+ C1C(O1)COC2=CC=CC=C2C3=CC=CC=C3,2.65565785542345
288
+ CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.92199532671878
289
+ O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,3.97297179822463
290
+ C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl,2.50482391995124
291
+ CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl,3.85597533208895
292
+ CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],3.24487034075484
293
+ C1=CC=C(C=C1)C2=CC=CC=C2O,2.23097792739447
294
+ O=C(N(C)C)Nc(cccc1C(F)(F)F)c1,4.18977535089103
295
+ C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl,5.36343657222619
296
+ Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,4.7008945110302
297
+ CC1=CC(=C(C=C1NC(=O)C)NS(=O)(=O)C(F)(F)F)C,4.05086251778066
298
+ C(=C(I)I)(I)I,4.02664705683052
299
+ C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F,6.8624770260417
300
+ O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,4.57165200886706
301
+ CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,4.09142710541740
302
+ CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3,4.49470628000702
303
+ CC(C)N(C(=O)CCl)c1ccccc1,3.96396832169828
304
+ CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C,2.71813034538638
305
+ CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,4.25443178297333
306
+ CN1CN(C(=S)SC1)C,3.73313384224274
307
+ ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,3.74434218472656
308
+ ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,6.28927348401756
309
+ CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O,4.33721159291063
310
+ CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],4.0760849833355
311
+ C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,3.92533540454444
312
+ CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,4.28689742390489
313
+ CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,4.92723460128442
314
+ C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,3.70167089115788
315
+ C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],3.13990879364539
316
+ CC1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])[N+](=O)[O-],4.55660790505055
317
+ CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F,2.81064866255668
318
+ OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,5.17083139418745
319
+ O=P(O)(O)CCCl,2.51051495802278
320
+ CN(C(=O)NC1=CC=C(C=C1)Br)OC,4.31655713179121
321
+ CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC,4.0796286862285
322
+ CC(C)(C)C1=NN=C(S1)N2C(CN(C2=O)C)O,3.70982035175725
323
+ S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,5.32917717728496
324
+ COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(OC)nc(C)n2,4.50011608554638
325
+ C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,5.37945812670042
326
+ CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-],5.78008872366218
327
+ COc1c(Cl)ccc(Cl)c1C(=O)(O),3.28376800169458
328
+ CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,5.30552261110582
329
+ C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl,5.10001384041789
330
+ c1ccc2nc(NC(=O)OC)n(C(=O)NCCCC)c2c1,3.40217570413585
331
+ CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],4.25309221972639
332
+ CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O,4.13022504615292
333
+ CCNC(=O)NC(=O)C(=NOC)C#N,3.81561566158005
334
+ CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],3.95628893719942
335
+ CC1=NC=C(N1CCO)[N+](=O)[O-],3.05729569283336
336
+ O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,2.77313899543591
337
+ CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,3.54465374823881
338
+ CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O,4.82512253178873
339
+ CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O,3.81454188371475
340
+ C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,5.9922949848715
341
+ C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,4.47176647572299
342
+ CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C,5.13623540476555
343
+ CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3,4.25445174537182
344
+ CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,4.28018891498254
345
+ CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,5.30057855955201
346
+ C1=CC(=CC=C1C(CN)O)O,2.78725763359614
347
+ CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O,3.74554900711723
348
+ c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,4.20939714153443
349
+ CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],3.77134379610358
350
+ C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl,3.18978539843532
351
+ CCCCC1=C(NC(=NC1=O)NCC)C,3.92280444363211
352
+ n(c(nc(n1)NCC)NCC)c1Cl,4.58033674324961
353
+ FC(F)(F)C(C=C1N(=O)=O)=CC(N(=O)=O)=C1N(CC)CC(C)=C,4.42587730748324
354
+ C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3,4.11903913677133
355
+ CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],3.94325990345253
356
+ CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl,4.60419765136131
357
+ CCC1=C(C(=CC=C1)CC)N(CNC(=O)C)C(=O)CCl,3.67657281690409
358
+ NC(=N)NCCCCCCCCCCCC(OC(=O)C),3.99309483347533
359
+ C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl,2.75857660132254
360
+ CC(C)C(C(=O)OC(C(#N))c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3,4.22520594870835
361
+ CC(C)C1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C(C)C)O,4.09683471023993
362
+ CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],3.92606530797808
363
+ CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl,3.74923930876524
364
+ CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,4.3407141033807
365
+ CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,3.06493353581742
366
+ CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2,3.84966174557959
367
+ CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,4.87646988000983
368
+ Clc1ccccc1c2nnc(c3ccccc3Cl)nn2,4.1806220183605
369
+ CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2,4.4790525467538
370
+ CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl,3.79491137150459
371
+ c1(O2)c(CC2(C)C)cccc1OC(=O)N(C)SN(CCCC)CCCC,4.18246564622765
372
+ CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F,5.10648736510651
373
+ COC1=CC(=C(C=C1Cl)OC)Cl,3.21917344408706
374
+ CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C,4.39966173548004
375
+ n(c(nc(n1)NC(C)C)NCC)c1Cl,3.93587643048823
376
+ CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O,3.8694430122441
377
+ CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),3.8625999735624
378
+ c1cc(OC(F)(F)F)ccc1C(O)(C(C)C)c2cncnc2,4.41176854866759
379
+ COP(=O)(C(C(Cl)(Cl)Cl)O)OC,4.10964043198952
380
+ C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,3.46138721019571
381
+ CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],4.8417219607834
382
+ CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],3.96545863474241
383
+ CCSC(=O)N1CCCCCC1,4.10198823735002
384
+ CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C,3.86588082257473
385
+ ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),4.36681001970786
386
+ COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F,3.52443042732356
387
+ CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,4.07300621285581
388
+ CC1=C(C=CC(=C1)Cl)OCC(=O)O,4.70031198338967
389
+ COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC,3.81158305905272
390
+ C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl,5.15835722073531
391
+ [O-]Br(=O)=O,4.3215481796762
392
+ OP(=O)OCC,2.4395258763695
393
+ COP(N)(=O)SC,6.14961682124539
394
+ CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,5.30586339308612
395
+ CCOP(=S)(OCC)SCCSCC,6.8363304797203
396
+ CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,5.28383935473594
397
+ O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC,2.39277487311710
398
+ CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,4.46746902029786
399
399
  [C@@]14([C@@H]5OCC1=CC=C[C@@H]([C@H](O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)OC)C(=CC[C@@H]6C[C@H](OC([C@@H]4C=C([C@H]5O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)C)O,5.64002822248439
400
- 'O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12',3.83664755457448
401
- 'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',5.38357309992515
402
- 'C(#N)Cl',2.94356799915553
403
- 'C(#N)Br',2.93862388168010
404
- 'C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl',6.15165939778125
405
- 'c(cccc1)(c1)C(C)C',2.56004605053309
406
- 'CCCN(CCC)C(=O)SCC',3.87925249559703
407
- 'NC(CCCC1)C1',3.21824710516194
408
- 'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',4.83439806636601
409
- 'CC(C)OC(=O)NC1=CC(=CC=C1)Cl',2.32972480951647
410
- 'COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl',4.52109130295968
411
- 'COC(=O)C1=CC=C(C=C1)C(=O)OC',3.19130342987610
412
- 'N(C(=S)NC1)C1',5.611332968427
413
- 'O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1',4.99842308366263
414
- 'c(cccc1)(c1)C=C',2.56281074475285
415
- 'COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2',3.18339945768247
416
- 'C1=CC(=CC=C1N)Cl',4.00884378520503
417
- 'FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2',4.55615777900042
418
- 'C(Cl)(Br)Br',3.86380195834146
419
- 'C=C(Cl)Cl',3.84038967397096
420
- 'C(C=CCl)Cl',4.33763486202989
421
- 'COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl',3.86446577561058
422
- 'Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1',3.65950992099517
423
- 'O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2',2.82255713911138
424
- 'O=C(NCCCC1)C1',2.95677386828604
425
- 'c(cccc1)(c1)Cl',2.97219087736775
426
- 'C(Cl)(Cl)Cl',3.29877173860401
427
- 'ClCCl',3.20825373509371
428
- 'C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl',6.48391158599853
429
- 'OCCO',1.79286663192634
430
- 'O=C(C=C(CC1(C)C)C)C1',2.88767656912200
431
- 'C(F)(Cl)(Cl)Cl',2.59506047452425
432
- 'CCc1cccc(CC)c1N(COC)C(=O)CCl',4.28486094761281
433
- 'c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2',4.92723460128442
434
- 'n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC',3.52095051170688
435
- 'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',4.60022325981506
436
- 'c(cccc1)(c1)CC',2.56208837510252
437
- 'O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12',3.87004900844397
438
- 'Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2',5.57487232351041
439
- 'C#N',2.94040947259108
440
- 'ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F',3.96545863474241
441
- 'c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2',3.77270454387038
442
- 'O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N',3.88631461533234
443
- 'CN(=CC=C1C(C=C2)=CC=N2C)C=C1',4.69607191571383
444
- 'C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]',4.20441460583146
445
- 'C(=C)Cl',4.68192429615426
446
- 'C1CCC(=O)CC1',2.03281793688456
447
- 'CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C',4.14541137996302
448
- 'C1=CC(=O)NNC1(=O)',2.35058431121584
449
- 'CCSC(=O)N1CCCCCC1',4.97151330020725
450
- 'C(C(Cl)(Cl)Cl)(O)O',3.08555504738041
451
- 'ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl',7.1923634710095
452
- 'Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2',4.55834892852739
453
- 'c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2',4.46756491519242
454
- 'CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]',5.055246608541
455
- 'CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O',4.21658723866328
456
- 'C[N+](C)(C)CCCl',2.97460527968547
457
- 'CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl',3.62169695860399
458
- 'CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3',3.80128998933051
459
- 'N(c(cccc1)c1)c(cccc2)c2',3.83051794413252
460
- 'CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4',4.34801416963502
461
- 'CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl',3.01490626247445
462
- 'C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N',3.35338292576111
463
- 'C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2',3.57009941427408
464
- 'C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N',4.27216545257855
465
- 'C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl',4.17721556192143
466
- 'COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl',5.16619526358129
467
- 'CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC',2.92782487037951
468
- 'CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C',2.95255951099906
469
- 'C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F',4.13628410350378
470
- 'CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C',4.28537828278078
471
- 'CC(C)(C)C1=C(C=CC(=C1)O)O',2.86849281697225
472
- 'CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F',3.83290371721801
473
- 'COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC',4.63438424347854
474
- 'CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2',4.54540426969100
475
- 'C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl',4.24360591089568
476
- 'CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC',4.0653478352871
477
- 'C1CC1NC2=NC(=C(C(=N2)N)C#N)N',3.93679970507275
478
- 'C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3',5.50950218614247
479
- 'C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N',4.69361522533935
480
- 'CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C',4.25789199055837
481
- 'C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N',4.05027414115274
482
- 'CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C',5.25168418782516
483
- 'C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F',5.19782165018731
484
- 'c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2',4.29692796857781
485
- 'CN(=CC=C1C(C=C2)=CC=N2C)C=C1',4.86356300300759
486
- 'CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2',3.52947976153744
487
- 'Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2',3.5520346361573
488
- 'C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3',3.82660962776618
489
- 'CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3',4.16077781336093
490
- 'CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2',4.26590014728598
491
- 'CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3',3.36087697276960
492
- 'CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl',3.41107116109321
493
- 'CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O',3.44975692245790
494
- 'c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2',4.7231146186285
495
- 'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',4.85962620215948
496
- 'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',4.5585962064955
497
- 'ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',3.92043344378224
498
- 'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',6.21460930807761
499
- 'ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl',6.58082159900658
500
- 'C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl',6.18288159033454
501
- 'C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl',4.79154110643314
502
- 'CCC(=O)Nc1ccc(Cl)c(Cl)c1',3.45780196740732
503
- 'C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]',3.32418644119937
504
- 'C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl',5.14711652367221
505
- 'O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12',3.77313899543591
506
- 'CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl',6.55834892852739
507
- 'CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl',4.46933393793126
508
- 'Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2',4.86838559832397
509
- 'COP(=O)(NC(=O)(C))SC',4.86490452310016
510
- 'CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl',5.3796920956126
511
- 'CCOP(=S)(OCC)SCCSCC',6.09596779022605
512
- 'O=P(O)(O)CCCl',4.0806685706873
513
- 'CCCSP(=O)(OCC)SCCC',4.95305958493745
514
- 'CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1',5.25150573076352
515
- 'COP(=S)(OC)Oc1ccc(SC)c(C)c1',5.58722449762503
516
- 'OC(=O)C(N)CCP(C)(=O)O',4.71391476838473
517
- 'OC(=O)CNCP(O)(O)=O',2.75095321211059
518
- 'CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC',2.96268235505315
519
- 'COP(N)(=O)SC',5.68721882334643
520
- 'CC(=CC(=O)OC)OP(=O)(OC)OC',5.80646736824669
521
- 'CCOP(=S)(OCC)SCSCC',6.2114833717655
522
- 'CCOP(=S)(OCC)SCSC(C)(C)C',6.68189008451404
523
- 'S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O)',5.08988368084419
524
- 'CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl',5.54479494223028
525
- 'CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C',4.71993889259734
526
- 'CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC',5.8126040303238
527
- 'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',5.27636313027728
528
- 'CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O',5.26459183786176
529
- 'COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O)',4.54725636091897
530
- 'CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C',4.97007298557879
531
- 'CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2',5.38203437103643
532
- 'O=C(Oc(c(c(ccc1)cc2)c1)c2)NC',3.52552257057249
533
- 'CC1=CC(=CC(=C1SC)C)OC(=O)NC',4.38429231462288
534
- 'CNC(=O)ON=C(C)SC',3.90904789636717
535
- 'CCCOC(=O)NCCCN(C)C',2.44226598159187
536
- 'COC(=O)NC1=NC2=CC=CC=C2N1',3.40639632281981
537
- 'CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C',4.2871938165512
538
- 'CNC(=O)CCSCCSP(=O)(OC)OC',5.72599715999116
539
- 'N(C(=S)SSC(N(C)C)=S)(C)C',4.30181261256647
540
- 'C1=NNC(=N1)N',4.22572249207399
541
- 'CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O)',3.75539000391453
542
- 'C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3',6.0669625480302
543
- 'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',4.64721982249128
544
- 'N(C(=S)NC1)C1',4.91236296409098
545
- 'C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F',4.18310948429116
546
- 'CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC',4.12275865288522
547
- 'C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3',3.45437537377312
548
- 'CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O)O',1.97849569899962
549
- 'CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl',4.82156180249896
550
- 'CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F',3.85415878578584
551
- 'C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl',4.43418336046643
552
- 'CC1=NC=C(N1C)[N+](=O)[O-]',3.97352186635665
553
- 'CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F',4.14059829999974
554
- 'CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O',5.95429183284051
555
- 'COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC',4.04773898332238
556
- 'CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O',2.81499362006104
557
- 'COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3',5.1977587356423
558
- 'CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O',3.47171656401627
559
- 'C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3',4.03795195940707
560
- 'CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O',4.62967091273678
561
- 'C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl',4.24854678350451
562
- 'CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O',5.55635182416848
563
- 'COP(=S)(OC)Oc1ccc(SC)c(C)c1',5.79134448028095
564
- 'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',4.56054897737691
565
- 'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',4.86157897304089
566
- 'CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1',4.23385066979149
567
- 'C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]',2.93578881098946
568
- 'c(cccc1)(c1)C=C',2.41559561343340
400
+ O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,3.83664755457448
401
+ S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.38357309992515
402
+ C(#N)Cl,2.94356799915553
403
+ C(#N)Br,2.93862388168010
404
+ C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,6.15165939778125
405
+ c(cccc1)(c1)C(C)C,2.56004605053309
406
+ CCCN(CCC)C(=O)SCC,3.87925249559703
407
+ NC(CCCC1)C1,3.21824710516194
408
+ ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,4.83439806636601
409
+ CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.32972480951647
410
+ COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,4.52109130295968
411
+ COC(=O)C1=CC=C(C=C1)C(=O)OC,3.19130342987610
412
+ N(C(=S)NC1)C1,5.611332968427
413
+ O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,4.99842308366263
414
+ c(cccc1)(c1)C=C,2.56281074475285
415
+ COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2,3.18339945768247
416
+ C1=CC(=CC=C1N)Cl,4.00884378520503
417
+ FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2,4.55615777900042
418
+ C(Cl)(Br)Br,3.86380195834146
419
+ C=C(Cl)Cl,3.84038967397096
420
+ C(C=CCl)Cl,4.33763486202989
421
+ COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,3.86446577561058
422
+ Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1,3.65950992099517
423
+ O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2,2.82255713911138
424
+ O=C(NCCCC1)C1,2.95677386828604
425
+ c(cccc1)(c1)Cl,2.97219087736775
426
+ C(Cl)(Cl)Cl,3.29877173860401
427
+ ClCCl,3.20825373509371
428
+ C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,6.48391158599853
429
+ OCCO,1.79286663192634
430
+ O=C(C=C(CC1(C)C)C)C1,2.88767656912200
431
+ C(F)(Cl)(Cl)Cl,2.59506047452425
432
+ CCc1cccc(CC)c1N(COC)C(=O)CCl,4.28486094761281
433
+ c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,4.92723460128442
434
+ n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC,3.52095051170688
435
+ O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,4.60022325981506
436
+ c(cccc1)(c1)CC,2.56208837510252
437
+ O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,3.87004900844397
438
+ Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2,5.57487232351041
439
+ C#N,2.94040947259108
440
+ ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F,3.96545863474241
441
+ c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,3.77270454387038
442
+ O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,3.88631461533234
443
+ CN(=CC=C1C(C=C2)=CC=N2C)C=C1,4.69607191571383
444
+ C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],4.20441460583146
445
+ C(=C)Cl,4.68192429615426
446
+ C1CCC(=O)CC1,2.03281793688456
447
+ CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,4.14541137996302
448
+ C1=CC(=O)NNC1(=O),2.35058431121584
449
+ CCSC(=O)N1CCCCCC1,4.97151330020725
450
+ C(C(Cl)(Cl)Cl)(O)O,3.08555504738041
451
+ ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,7.1923634710095
452
+ Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2,4.55834892852739
453
+ c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2,4.46756491519242
454
+ CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],5.055246608541
455
+ CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O,4.21658723866328
456
+ C[N+](C)(C)CCCl,2.97460527968547
457
+ CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,3.62169695860399
458
+ CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3,3.80128998933051
459
+ N(c(cccc1)c1)c(cccc2)c2,3.83051794413252
460
+ CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,4.34801416963502
461
+ CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,3.01490626247445
462
+ C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,3.35338292576111
463
+ C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2,3.57009941427408
464
+ C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N,4.27216545257855
465
+ C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl,4.17721556192143
466
+ COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl,5.16619526358129
467
+ CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.92782487037951
468
+ CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C,2.95255951099906
469
+ C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F,4.13628410350378
470
+ CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C,4.28537828278078
471
+ CC(C)(C)C1=C(C=CC(=C1)O)O,2.86849281697225
472
+ CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,3.83290371721801
473
+ COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,4.63438424347854
474
+ CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2,4.54540426969100
475
+ C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,4.24360591089568
476
+ CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC,4.0653478352871
477
+ C1CC1NC2=NC(=C(C(=N2)N)C#N)N,3.93679970507275
478
+ C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,5.50950218614247
479
+ C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,4.69361522533935
480
+ CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,4.25789199055837
481
+ C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,4.05027414115274
482
+ CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,5.25168418782516
483
+ C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,5.19782165018731
484
+ c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,4.29692796857781
485
+ CN(=CC=C1C(C=C2)=CC=N2C)C=C1,4.86356300300759
486
+ CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,3.52947976153744
487
+ Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,3.5520346361573
488
+ C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,3.82660962776618
489
+ CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3,4.16077781336093
490
+ CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,4.26590014728598
491
+ CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3,3.36087697276960
492
+ CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,3.41107116109321
493
+ CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,3.44975692245790
494
+ c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,4.7231146186285
495
+ CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.85962620215948
496
+ CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,4.5585962064955
497
+ ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,3.92043344378224
498
+ ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,6.21460930807761
499
+ ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,6.58082159900658
500
+ C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,6.18288159033454
501
+ C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,4.79154110643314
502
+ CCC(=O)Nc1ccc(Cl)c(Cl)c1,3.45780196740732
503
+ C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],3.32418644119937
504
+ C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,5.14711652367221
505
+ O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,3.77313899543591
506
+ CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,6.55834892852739
507
+ CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,4.46933393793126
508
+ Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,4.86838559832397
509
+ COP(=O)(NC(=O)(C))SC,4.86490452310016
510
+ CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,5.3796920956126
511
+ CCOP(=S)(OCC)SCCSCC,6.09596779022605
512
+ O=P(O)(O)CCCl,4.0806685706873
513
+ CCCSP(=O)(OCC)SCCC,4.95305958493745
514
+ CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,5.25150573076352
515
+ COP(=S)(OC)Oc1ccc(SC)c(C)c1,5.58722449762503
516
+ OC(=O)C(N)CCP(C)(=O)O,4.71391476838473
517
+ OC(=O)CNCP(O)(O)=O,2.75095321211059
518
+ CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,2.96268235505315
519
+ COP(N)(=O)SC,5.68721882334643
520
+ CC(=CC(=O)OC)OP(=O)(OC)OC,5.80646736824669
521
+ CCOP(=S)(OCC)SCSCC,6.2114833717655
522
+ CCOP(=S)(OCC)SCSC(C)(C)C,6.68189008451404
523
+ S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),5.08988368084419
524
+ CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,5.54479494223028
525
+ CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,4.71993889259734
526
+ CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC,5.8126040303238
527
+ S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,5.27636313027728
528
+ CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,5.26459183786176
529
+ COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),4.54725636091897
530
+ CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,4.97007298557879
531
+ CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,5.38203437103643
532
+ O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,3.52552257057249
533
+ CC1=CC(=CC(=C1SC)C)OC(=O)NC,4.38429231462288
534
+ CNC(=O)ON=C(C)SC,3.90904789636717
535
+ CCCOC(=O)NCCCN(C)C,2.44226598159187
536
+ COC(=O)NC1=NC2=CC=CC=C2N1,3.40639632281981
537
+ CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,4.2871938165512
538
+ CNC(=O)CCSCCSP(=O)(OC)OC,5.72599715999116
539
+ N(C(=S)SSC(N(C)C)=S)(C)C,4.30181261256647
540
+ C1=NNC(=N1)N,4.22572249207399
541
+ CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),3.75539000391453
542
+ C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,6.0669625480302
543
+ O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,4.64721982249128
544
+ N(C(=S)NC1)C1,4.91236296409098
545
+ C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,4.18310948429116
546
+ CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,4.12275865288522
547
+ C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,3.45437537377312
548
+ CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O)O,1.97849569899962
549
+ CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,4.82156180249896
550
+ CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,3.85415878578584
551
+ C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,4.43418336046643
552
+ CC1=NC=C(N1C)[N+](=O)[O-],3.97352186635665
553
+ CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,4.14059829999974
554
+ CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,5.95429183284051
555
+ COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,4.04773898332238
556
+ CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,2.81499362006104
557
+ COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,5.1977587356423
558
+ CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O,3.47171656401627
559
+ C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,4.03795195940707
560
+ CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,4.62967091273678
561
+ C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,4.24854678350451
562
+ CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O,5.55635182416848
563
+ COP(=S)(OC)Oc1ccc(SC)c(C)c1,5.79134448028095
564
+ C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.56054897737691
565
+ C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,4.86157897304089
566
+ CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,4.23385066979149
567
+ C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.93578881098946
568
+ c(cccc1)(c1)C=C,2.41559561343340