lazar 0.9.3 → 1.0.0

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Files changed (88) hide show
  1. checksums.yaml +4 -4
  2. data/.gitignore +1 -4
  3. data/README.md +5 -15
  4. data/VERSION +1 -1
  5. data/ext/lazar/extconf.rb +1 -1
  6. data/ext/lazar/rinstall.R +9 -7
  7. data/java/CdkDescriptorInfo.class +0 -0
  8. data/java/CdkDescriptorInfo.java +3 -2
  9. data/java/CdkDescriptors.class +0 -0
  10. data/java/CdkDescriptors.java +28 -28
  11. data/java/Rakefile +3 -3
  12. data/java/{cdk-1.4.19.jar → cdk-2.0-SNAPSHOT.jar} +0 -0
  13. data/lazar.gemspec +6 -7
  14. data/lib/algorithm.rb +2 -11
  15. data/lib/caret.rb +96 -0
  16. data/lib/classification.rb +14 -22
  17. data/lib/compound.rb +21 -87
  18. data/lib/crossvalidation.rb +80 -279
  19. data/lib/dataset.rb +105 -174
  20. data/lib/feature.rb +11 -18
  21. data/lib/feature_selection.rb +42 -0
  22. data/lib/import.rb +122 -0
  23. data/lib/lazar.rb +14 -4
  24. data/lib/leave-one-out-validation.rb +46 -192
  25. data/lib/model.rb +319 -128
  26. data/lib/nanoparticle.rb +98 -0
  27. data/lib/opentox.rb +7 -4
  28. data/lib/overwrite.rb +24 -3
  29. data/lib/physchem.rb +11 -10
  30. data/lib/regression.rb +7 -137
  31. data/lib/rest-client-wrapper.rb +0 -6
  32. data/lib/similarity.rb +65 -0
  33. data/lib/substance.rb +8 -0
  34. data/lib/train-test-validation.rb +69 -0
  35. data/lib/validation-statistics.rb +223 -0
  36. data/lib/validation.rb +17 -100
  37. data/scripts/mg2mmol.rb +17 -0
  38. data/scripts/mirror-enm2test.rb +4 -0
  39. data/scripts/mmol2-log10.rb +32 -0
  40. data/test/compound.rb +4 -94
  41. data/test/data/EPAFHM.medi_log10.csv +92 -0
  42. data/test/data/EPAFHM.mini_log10.csv +16 -0
  43. data/test/data/EPAFHM_log10.csv +581 -0
  44. data/test/data/loael_log10.csv +568 -0
  45. data/test/dataset.rb +195 -133
  46. data/test/descriptor.rb +27 -18
  47. data/test/error.rb +2 -2
  48. data/test/experiment.rb +4 -4
  49. data/test/feature.rb +2 -3
  50. data/test/gridfs.rb +10 -0
  51. data/test/model-classification.rb +106 -0
  52. data/test/model-nanoparticle.rb +128 -0
  53. data/test/model-regression.rb +171 -0
  54. data/test/model-validation.rb +19 -0
  55. data/test/nanomaterial-model-validation.rb +55 -0
  56. data/test/setup.rb +8 -4
  57. data/test/validation-classification.rb +67 -0
  58. data/test/validation-nanoparticle.rb +133 -0
  59. data/test/validation-regression.rb +92 -0
  60. metadata +50 -121
  61. data/test/classification.rb +0 -41
  62. data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +0 -13553
  63. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +0 -436
  64. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +0 -568
  65. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +0 -87
  66. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +0 -978
  67. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +0 -1120
  68. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +0 -1113
  69. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +0 -850
  70. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +0 -829
  71. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +0 -1198
  72. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +0 -1505
  73. data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +0 -581
  74. data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +0 -1217
  75. data/test/data/LOAEL_log_mg_corrected_smiles.csv +0 -568
  76. data/test/data/LOAEL_log_mmol_corrected_smiles.csv +0 -568
  77. data/test/data/boiling_points.ext.sdf +0 -11460
  78. data/test/data/cpdb_100.csv +0 -101
  79. data/test/data/hamster_carcinogenicity.ntriples +0 -618
  80. data/test/data/hamster_carcinogenicity.sdf +0 -2805
  81. data/test/data/hamster_carcinogenicity.xls +0 -0
  82. data/test/data/hamster_carcinogenicity.yaml +0 -352
  83. data/test/dataset-long.rb +0 -114
  84. data/test/lazar-long.rb +0 -92
  85. data/test/lazar-physchem-short.rb +0 -31
  86. data/test/prediction_models.rb +0 -20
  87. data/test/regression.rb +0 -43
  88. data/test/validation.rb +0 -108
data/test/data/LOAEL_log_mmol_corrected_smiles.csv DELETED
@@ -1,568 +0,0 @@
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
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
- [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