lazar 0.9.3 → 1.0.0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (88) hide show
  1. checksums.yaml +4 -4
  2. data/.gitignore +1 -4
  3. data/README.md +5 -15
  4. data/VERSION +1 -1
  5. data/ext/lazar/extconf.rb +1 -1
  6. data/ext/lazar/rinstall.R +9 -7
  7. data/java/CdkDescriptorInfo.class +0 -0
  8. data/java/CdkDescriptorInfo.java +3 -2
  9. data/java/CdkDescriptors.class +0 -0
  10. data/java/CdkDescriptors.java +28 -28
  11. data/java/Rakefile +3 -3
  12. data/java/{cdk-1.4.19.jar → cdk-2.0-SNAPSHOT.jar} +0 -0
  13. data/lazar.gemspec +6 -7
  14. data/lib/algorithm.rb +2 -11
  15. data/lib/caret.rb +96 -0
  16. data/lib/classification.rb +14 -22
  17. data/lib/compound.rb +21 -87
  18. data/lib/crossvalidation.rb +80 -279
  19. data/lib/dataset.rb +105 -174
  20. data/lib/feature.rb +11 -18
  21. data/lib/feature_selection.rb +42 -0
  22. data/lib/import.rb +122 -0
  23. data/lib/lazar.rb +14 -4
  24. data/lib/leave-one-out-validation.rb +46 -192
  25. data/lib/model.rb +319 -128
  26. data/lib/nanoparticle.rb +98 -0
  27. data/lib/opentox.rb +7 -4
  28. data/lib/overwrite.rb +24 -3
  29. data/lib/physchem.rb +11 -10
  30. data/lib/regression.rb +7 -137
  31. data/lib/rest-client-wrapper.rb +0 -6
  32. data/lib/similarity.rb +65 -0
  33. data/lib/substance.rb +8 -0
  34. data/lib/train-test-validation.rb +69 -0
  35. data/lib/validation-statistics.rb +223 -0
  36. data/lib/validation.rb +17 -100
  37. data/scripts/mg2mmol.rb +17 -0
  38. data/scripts/mirror-enm2test.rb +4 -0
  39. data/scripts/mmol2-log10.rb +32 -0
  40. data/test/compound.rb +4 -94
  41. data/test/data/EPAFHM.medi_log10.csv +92 -0
  42. data/test/data/EPAFHM.mini_log10.csv +16 -0
  43. data/test/data/EPAFHM_log10.csv +581 -0
  44. data/test/data/loael_log10.csv +568 -0
  45. data/test/dataset.rb +195 -133
  46. data/test/descriptor.rb +27 -18
  47. data/test/error.rb +2 -2
  48. data/test/experiment.rb +4 -4
  49. data/test/feature.rb +2 -3
  50. data/test/gridfs.rb +10 -0
  51. data/test/model-classification.rb +106 -0
  52. data/test/model-nanoparticle.rb +128 -0
  53. data/test/model-regression.rb +171 -0
  54. data/test/model-validation.rb +19 -0
  55. data/test/nanomaterial-model-validation.rb +55 -0
  56. data/test/setup.rb +8 -4
  57. data/test/validation-classification.rb +67 -0
  58. data/test/validation-nanoparticle.rb +133 -0
  59. data/test/validation-regression.rb +92 -0
  60. metadata +50 -121
  61. data/test/classification.rb +0 -41
  62. data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +0 -13553
  63. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +0 -436
  64. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +0 -568
  65. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +0 -87
  66. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +0 -978
  67. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +0 -1120
  68. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +0 -1113
  69. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +0 -850
  70. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +0 -829
  71. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +0 -1198
  72. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +0 -1505
  73. data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +0 -581
  74. data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +0 -1217
  75. data/test/data/LOAEL_log_mg_corrected_smiles.csv +0 -568
  76. data/test/data/LOAEL_log_mmol_corrected_smiles.csv +0 -568
  77. data/test/data/boiling_points.ext.sdf +0 -11460
  78. data/test/data/cpdb_100.csv +0 -101
  79. data/test/data/hamster_carcinogenicity.ntriples +0 -618
  80. data/test/data/hamster_carcinogenicity.sdf +0 -2805
  81. data/test/data/hamster_carcinogenicity.xls +0 -0
  82. data/test/data/hamster_carcinogenicity.yaml +0 -352
  83. data/test/dataset-long.rb +0 -114
  84. data/test/lazar-long.rb +0 -92
  85. data/test/lazar-physchem-short.rb +0 -31
  86. data/test/prediction_models.rb +0 -20
  87. data/test/regression.rb +0 -43
  88. data/test/validation.rb +0 -108
data/test/data/LOAEL_log_mg_corrected_smiles.csv DELETED
@@ -1,568 +0,0 @@
1
- SMILES,LOAEL_log_mg_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+],3.57275546515422
3
- O1C(=O)C(O)=C(O)C1C(O)CO,3.48444220764241
4
- C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,2.69897000433602
5
- c(cccc1)(c1)C(C)C,2.66464197555613
6
- O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,2.77815125038364
7
- O=C(OCC)c(c(ccc1)C(=O)OCC)c1,3.64689362416774
8
- O=C(OC(OC(OC1C)C)C1)C,2.09691001300806
9
- Oc(c(ccc1)C)c1C,0.778151250383644
10
- Oc(ccc(c1C)C)c1,1.14612803567824
11
- O=C(OCC)C=C,2.39445168082622
12
- c(cccc1)(c1)CC,2.61066016308988
13
- OCCO,2.39794000867204
14
- c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,3.39794000867204
15
- O=C,1.91381385238372
16
- O=C(O)C=CC(=O)O,3.03382569395331
17
- OCC(O)CO,3.83777776955373
18
- O=C(OC)c(ccc(O)c1)c1,3.17609125905568
19
- O=C(OCCC)c(ccc(O)c1)c1,3.17609125905568
20
- CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,2.69897000433602
21
- OC(C(CCC1C)C(C)C)C1,2.77305469336426
22
- O=C(O)C(=C)C,2.39445168082622
23
- O=C(OC)c(c(O)ccc1)c1,2.55630250076729
24
- Oc(cccc1)c1,2.53655844257153
25
- O=C(OCCC)c(cc(O)c(O)c1O)c1,2.93651374247889
26
- OCC(O)C1C(O)=C(O)C(=O)O1,3.19145101446490
27
- c(cccc1)(c1)C=C,1.32221929473392
28
- O=Cc(occ1)c1,1.77815125038364
29
- NCCNc1cccc2ccccc12,1.89762709129044
30
- CN(C)(C)CCCl,2.43933269383026
31
- O=C(Nc(ccc(c1)C(=O)CCl)c1)C,3.19865708695442
32
- c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,1.50514997831991
33
- CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),0.939519252618618
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=C3,3.32221929473392
35
- O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,2.35983548233989
36
- Cc1cccc(CC)c1N(C(=O)CCl)COCC,1.69897000433602
37
- C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+],2.25527250510331
38
- CCc1cccc(CC)c1N(COC)C(=O)CCl,1.17609125905568
39
- O=C(Nc(ccc(OCC)c1N)c1)C,3.07371835034612
40
- Oc(ccc(N)c1)c1,2.83632411570675
41
- CC(N)CC(=CC=C1)C=C1,0.698970004336019
42
- O(c(ccc(c1)C=CC)c1)C,2.53655844257153
43
- COc1ccc(N)cc1,2.67577834167409
44
- O=C(O)c(c(N)ccc1)c1,3.43949059038968
45
- Clc2cccc(c2)c1ccccc1,0.602059991327962
46
- O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,2.16731733474818
47
- n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,0.568201724066995
48
- COC(=O)NS(=O)(=O)c1ccc(N)cc1,2.25527250510331
49
- S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),-0.443697499232713
50
- CNC(=O)Oc1ccccc1OC(C)C,1.69897000433602
51
- CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,1.39794000867204
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,2.85733249643127
53
- c(c(cccc1)c1)(cccc2)c2,2.39794000867204
54
- BrC(Cl)Cl,2.11394335230684
55
- ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),1.07918124604762
56
- O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,1.19312459835446
57
- CC1=C(SCCO1)C(=O)Nc2ccccc2,1.47712125471966
58
- ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.568636235841013
59
- O=C(O)CCl,1.47712125471966
60
- ClC(=CC=C1N)C=C1,0.778151250383644
61
- CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,0.954242509439325
62
- n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl,1.39794000867204
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,2.8668778143375
64
- S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,-0.0969100130080564
65
- CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C,0.602059991327962
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,3.20411998265593
67
- n1c(N)nc(N)nc1NC2CC2,1.17609125905568
68
- COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,2.69897000433602
69
- O=C(O)C(Cl)(Cl)C,1.44978684698577
70
- Nc1cc(N)c(O)cc1,1.39794000867204
71
- FC(F)(Cl)Cl,2.17609125905568
72
- ClCCl,1.69897000433602
73
- O=P(OC)(OC)OC=C(Cl)Cl,0.361727836017593
74
- OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,1.30102999566398
75
- ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-1.30102999566398
76
- CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3,2.09691001300806
77
- O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.903089986991944
78
- CC1=C(C)S(=O)(=O)CCS1(=O)=O,1
79
- O=C(NC)CSP(OC)(OC)=S,-0.602059991327962
80
- COc1ccc(N)c(OC)c1,2.44090908206522
81
- COP(=O)OC,2
82
- CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1,1.53147891704226
83
- CN(C)C(=O)C(c1ccccc1)c2ccccc2,1.47712125471966
84
- N(c(cccc1)c1)c(cccc2)c2,1.49136169383427
85
- C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,-0.236572006437063
86
- CCOP(=S)(OCC)SCCSCC,-1
87
- NC(=S)NNC(N)=S,2.97634997900327
88
- O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.778151250383644
89
- O=P(O)(O)CCCl,2.17609125905568
90
- O=C(OCC)C(O1)C1(c(cccc2)c2)C,2.24303804868629
91
- COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3,1.17609125905568
92
- CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,1.39794000867204
93
- c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.397940008672038
94
- S=P(OCC)(Sc1ccccc1)CC,0.198657086954423
95
- n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC,1.39794000867204
96
- C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.698970004336019
97
- O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O,0.176091259055681
98
- O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2,1.69897000433602
99
- n(c(c(ccc1)cc2)c1O)c2,2.15533603746506
100
- c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,1.60205999132796
101
- COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2,1.70500795933334
102
- n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC,2.48995847942483
103
- CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,1.69897000433602
104
- CN(C)(CCC1)CC1,2.17609125905568
105
- O=P(SCCCC)(SCCCC)SCCCC,0.0969100130080564
106
- COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,1.79588001734408
107
- S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.301029995663981
108
- CNC(=O)ON=C(C)SC,1
109
- COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O),-0.602059991327962
110
- O=C1N(N)C(SC)=NN=C1C(C)(C)C,1.17609125905568
111
- COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,0.301029995663981
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,1.85733249643127
113
- O=N(=O)c(ccc(c1N)C)c1,0.903089986991944
114
- O=N(=O)c(c(N)ccc1N)c1,1.93951925261862
115
- O=C(O)C(=C(N)C=C1N(=O)=O)C=C1,3.07371835034612
116
- O=N(=O)c(c(c(ccc1)cc2)c1)c2,2.21748394421391
117
- c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2,2.25527250510331
118
- CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C,0.698970004336019
119
- CNC(=O)ON=C(SC)C(=O)N(C)C,0.698970004336019
120
- CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,0.544068044350276
121
- Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl,1
122
- NC(=N)NC(=N)NCCc1ccccc1,1.86332286012046
123
- COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),1.30102999566398
124
- CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,1.08990511143940
125
- ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl,-0.154901959985743
126
- O=C(OC(=O)c1cccc2)c12,3.07371835034612
127
- Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl,1.77815125038364
128
- CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,0.397940008672038
129
- Nc3ccc2cc1ccc(N)cc1nc2c3,1.67209785793572
130
- CCC(=O)Nc1ccc(Cl)c(Cl)c1,1.30102999566398
131
- Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,1.39794000867204
132
- O=C(N)c(nccn1)c1,2.89707700320942
133
- Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1,3.30835094858673
134
- CCC(O)(C)C#C,1.66275783168157
135
- CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC,1.07918124604762
136
- O=C(NS(=O)(=O)c1cccc2)c12,3.55654370848351
137
- c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C,2.20411998265593
138
- n(c(nc(n1)NCC)NCC)c1Cl,0.698970004336019
139
- O=[S](NC1CCCCC1)(=O)[O-].[Na+],3.55654370848351
140
- O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC,3.83777776955373
141
- O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC,3.85751341477669
142
- O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2,1.51851393987789
143
- CCNc1nc(NC(C)(C)C)nc(SC)n1,1.17609125905568
144
- Oc(c(cc(c1)C(C)(C)C)Cl)c1,2.33445375115093
145
- C(C(Cl)Cl)(Cl)Cl,2.03342375548695
146
- COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,2
147
- CCN(CC)C(=O)SCc1ccc(Cl)cc1,0.698970004336019
148
- COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.50514997831991
149
- N(C(=S)SSC(N(C)C)=S)(C)C,1.17609125905568
150
- c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C,3.30102999566398
151
- Cc1cc(N)ccc1NOS(O)(=O)=O,2.26481782300954
152
- C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.477121254719662
153
- O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1,1
154
- FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,1.60205999132796
155
- Cc1cc(C)c(N)cc1C,1.79934054945358
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,2.69897000433602
157
- c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O),1.86272752831797
158
- O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12,-0.698970004336019
159
- COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O,2.17609125905568
160
- CC(C(=O)O)OC1=CC(=CC=C1)Cl,2
161
- P12P3P1P23,3.16790781000148
162
- C(CO)O,2.60205999132796
163
- CCCCOCC(C)OCC(C)O,2.10720996964787
164
- C(CO)O,3.30102999566398
165
- C(CO)O,2.96378782734556
166
- [O-][As](=O)([O-])[O-],0.795880017344075
167
- [Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,0.361727836017593
168
- N(C(=S)SSC(N(C)C)=S)(C)C,1.06069784035361
169
- COP(=O)(N)SC,-0.0457574905606751
170
- N(C(=S)SSC(N(C)C)=S)(C)C,0.737987326333431
171
- COP(=O)(NC(=O)(C))SC,1.54406804435028
172
- C1=CC=C(C=C1)NC(=O)NC2=CN=NS2,1.47712125471966
173
- CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C,-0.301029995663981
174
- CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC,1
175
- CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,0.176091259055681
176
- NC(CCCC1)C1,1.76715586608218
177
- CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,1.51188336097887
178
- ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.301029995663981
179
- CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,2.30102999566398
180
- OC(=O)CNCP(O)(O)=O,3
181
- C1CNC(=S)N1,-0.638272163982407
182
- O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,0.795880017344075
183
- C1=CC=C2C(=C1)NC(=S)S2,2.8750612633917
184
- CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,1
185
- c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl,-0.537602002101044
186
- COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,2.09691001300806
187
- C1=CC(=CC=C1Cl)Cl,2.47712125471966
188
- CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.69897000433602
189
- COP(=O)(OC)OC=C(Cl)Cl,0.332438459915605
190
- CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,-0.376750709602100
191
- CNC(=O)N(C)c1nnc(s1)C(C)(C)C,1.60205999132796
192
- CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,2.39794000867204
193
- CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,0.954242509439325
194
- CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.09691001300806
195
- C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl,0.602059991327962
196
- O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2,1.26481782300954
197
- O=C(N(C)C)Nc(ccc(c1)Cl)c1,2.09691001300806
198
- O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12,2
199
- CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,2.17609125905568
200
- C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,0.698970004336019
201
- CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,0.0969100130080564
202
- C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.662757831681574
203
- COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl,1.69897000433602
204
- C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,-2
205
- CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.39794000867204
206
- CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21,2
207
- ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.602059991327962
208
- CC(=CC(=O)NC)OP(=O)(OC)OC,-0.346787486224656
209
- CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O),1.30102999566398
210
- CC(C)Nc1nc(Cl)nc(NC(C)C)n1,1.69897000433602
211
- CC(C(=O)O)(Cl)Cl,1.69897000433602
212
- CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.8750612633917
213
- O=C(NC)CSP(OC)(OC)=S,0.698970004336019
214
- C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl,-2
215
- COC(=O)C1=CC=CC=C1C(=O)OC,3.30102999566398
216
- CCOP(=S)(OCC)SCSC(C)(C)C,-1.30102999566398
217
- CCC(C)SP(=O)(OCC)SC(C)CC,-0.602059991327962
218
- CCOP(=S)(OCC)SCSC(C)(C)C,0.301029995663981
219
- C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl,0.698970004336019
220
- O=C(O)C(C(C(=O)O)C(O1)CC2)C12,2.06069784035361
221
- O=C(Oc(c(OC(C1)(C)C)c1cc2)c2)NC,0.698970004336019
222
- Oc(c(c(c(c1)Cl)Cl)Cc(c(c(cc2Cl)Cl)Cl)c2O)c1Cl,0.698970004336019
223
- CC1(CON(C1=O)CC2=CC=CC=C2Cl)C,1.33243845991561
224
- CCC(C)N1C(=O)C(=C(NC1=O)C)Br,1.79588001734408
225
- CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,0.176091259055681
226
- CNC(=O)OC1=CC=CC(=C1)N=CN(C)C,1.09691001300806
227
- CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C,1.82607480270083
228
- CCOP(=S)(CC)SC1=CC=CC=C1,0.698970004336019
229
- CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O,0.397940008672038
230
- N1CC(C)(C)CNC1=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc3ccc(C(F)(F)F)cc3,0.698970004336019
231
- CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F,0.662757831681574
232
- CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C,1.00860017176192
233
- S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,-0.0969100130080564
234
- CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,1.09691001300806
235
- S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.352182518111362
236
- CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F,1.90254677931399
237
- O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,1.60205999132796
238
- CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,1.13987908640124
239
- O=C(ON=CC(SC)(C)C)NC,-1
240
- ClC(Cl)(Cl)CC1(OC1)c2cc(Cl)cc(Cl)c2,1.47712125471966
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,1.38021124171161
242
- CC(C)(C)C(=NOC(=O)NC)CSC,0.778151250383644
243
- CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl,1.65321251377534
244
- CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C,2.39794000867204
245
- C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,1
246
- CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC,2.39794000867204
247
- CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C,1.91907809237607
248
- C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl,1.55630250076729
249
- CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl,1.13353890837022
250
- CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC,0.559906625036112
251
- CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C,1.17609125905568
252
- CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C,1.69897000433602
253
- COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl,0.477121254719662
254
- CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2,1.64542226934909
255
- CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl,1.07918124604762
256
- CC(C)=CC3C(C(=O)OCc2coc(Cc1ccccc1)c2)C3(C)C,2.09691001300806
257
- CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC,1.06069784035361
258
- CC1=CC(=C(C(=C1)OC(=O)NC)C)C,1.77232170672292
259
- CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C,2.17609125905568
260
- CC1=C2C(=CC=C1)SC3=NN=CN23,1.49136169383427
261
- CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,2
262
- CCCN(CCC)C(=O)SCC,0.954242509439325
263
- CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC,1.66275783168157
264
- COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.574031267727719
265
- COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC,1.66558099101795
266
- CCSC(=O)N(CC(C)C)CC(C)C,2
267
- CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1,1.17609125905568
268
- CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C,2.17609125905568
269
- CC1=CC(=CC(=C1C)C)OC(=O)NC,1
270
- CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl,0
271
- C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O,2
272
- C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,0.301029995663981
273
- C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],2.09691001300806
274
- CCCC(=NOCC)C1C(=O)CC(CC1=O)CC(C)SCC,1.21906033244886
275
- ClC2(Cl)C4(Cl)C1(Cl)C5(Cl)C(Cl)(Cl)C3(Cl)C1(Cl)C2(Cl)C3(Cl)C45Cl,-0.154901959985743
276
- CCN(C1CCCCC1)C(=O)SCC,0.477121254719662
277
- CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl,2.34399906905716
278
- C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F,2.69897000433602
279
- CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C,1.97772360528885
280
- C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br,0.811575005870593
281
- C1=NNC(=N1)N,0.397940008672038
282
- C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,1.41497334797082
283
- C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl,0.397940008672038
284
- FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,3
285
- CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,1.8750612633917
286
- C1=CC(=C(C(=C1)Cl)C#N)Cl,0.397940008672038
287
- C1C(O1)COC2=CC=CC=C2C3=CC=CC=C3,2.69897000433602
288
- CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.57403126772772
289
- O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,1.56655533088306
290
- C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl,2.87909587950007
291
- CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl,1.66275783168157
292
- CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],2.30621050816776
293
- C1=CC=C(C=C1)C2=CC=CC=C2O,3
294
- O=C(N(C)C)Nc(cccc1C(F)(F)F)c1,1.17609125905568
295
- C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl,0
296
- Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.8750612633917
297
- CC1=CC(=C(C=C1NC(=O)C)NS(=O)(=O)C(F)(F)F)C,1.44090908206522
298
- C(=C(I)I)(I)I,1.69897000433602
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,-1.22184874961636
300
- O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.795880017344075
301
- CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,1.38916608436453
302
- CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3,0.8750612633917
303
- CC(C)N(C(=O)CCl)c1ccccc1,1.36172783601759
304
- CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C,2.69897000433602
305
- CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,1.28891960566173
306
- CN1CN(C(=S)SC1)C,1.47712125471966
307
- ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,1.8750612633917
308
- ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,-0.698970004336019
309
- CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O,1.09691001300806
310
- CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],1.46834733041216
311
- C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,1.60205999132796
312
- CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,1.20139712432045
313
- CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,0.698970004336019
314
- C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,1.60205999132796
315
- C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.17609125905568
316
- CC1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])[N+](=O)[O-],0.795880017344075
317
- CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F,2.69897000433602
318
- OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,0.397940008672038
319
- O=P(O)(O)CCCl,2.64933485871214
320
- CN(C(=O)NC1=CC=C(C=C1)Br)OC,1.09691001300806
321
- CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC,1.39794000867204
322
- CC(C)(C)C1=NN=C(S1)N2C(CN(C2=O)C)O,1.69897000433602
323
- S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,0.230448921378274
324
- COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(OC)nc(C)n2,1.09691001300806
325
- C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,0.0606978403536116
326
- CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-],-0.337242168318426
327
- COc1c(Cl)ccc(Cl)c1C(=O)(O),2.06069784035361
328
- CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,0.397940008672038
329
- C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl,0.397940008672038
330
- c1ccc2nc(NC(=O)OC)n(C(=O)NCCCC)c2c1,2.06069784035361
331
- CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],1.39794000867204
332
- CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O,1.39794000867204
333
- CCNC(=O)NC(=O)C(=NOC)C#N,1.48144262850231
334
- CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],1.60205999132796
335
- CC1=NC=C(N1CCO)[N+](=O)[O-],2.17609125905568
336
- O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,2.69897000433602
337
- CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,2
338
- CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O,0.672097857935718
339
- CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O,1.69897000433602
340
- C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-0.42021640338319
341
- C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,1
342
- CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C,0.488550716500444
343
- CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3,1.30102999566398
344
- CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,1.09691001300806
345
- CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,0.176091259055681
346
- C1=CC(=CC=C1C(CN)O)O,2.39794000867204
347
- CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O,1.69897000433602
348
- c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,1.27300127206374
349
- CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],1.69897000433602
350
- C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl,2.36172783601759
351
- CCCCC1=C(NC(=NC1=O)NCC)C,1.39794000867204
352
- n(c(nc(n1)NCC)NCC)c1Cl,0.724275869600789
353
- FC(F)(F)C(C=C1N(=O)=O)=CC(N(=O)=O)=C1N(CC)CC(C)=C,1.09691001300806
354
- C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3,1.39794000867204
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-],1.69897000433602
356
- CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl,0.954242509439325
357
- CCC1=C(C(=CC=C1)CC)N(CNC(=O)C)C(=O)CCl,1.79588001734408
358
- NC(=N)NCCCCCCCCCCCC(OC(=O)C),1.46239799789896
359
- C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl,2.65321251377534
360
- CC(C)C(C(=O)OC(C(#N))c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3,1.39794000867204
361
- CC(C)C1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C(C)C)O,1.39794000867204
362
- CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],1.69897000433602
363
- CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl,1.82930377283102
364
- CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,1.13987908640124
365
- CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,2.39794000867204
366
- CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2,1.66275783168157
367
- CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,0.778151250383644
368
- Clc1ccccc1c2nnc(c3ccccc3Cl)nn2,1.30102999566398
369
- CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2,1
370
- CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl,1.69897000433602
371
- c1(O2)c(CC2(C)C)cccc1OC(=O)N(C)SN(CCCC)CCCC,1.39794000867204
372
- CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F,0.477121254719662
373
- COC1=CC(=C(C=C1Cl)OC)Cl,2.09691001300806
374
- CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C,1.09691001300806
375
- n(c(nc(n1)NC(C)C)NCC)c1Cl,1.39794000867204
376
- CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O,1.59560643486560
377
- CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),1.69897000433602
378
- c1cc(OC(F)(F)F)ccc1C(O)(C(C)C)c2cncnc2,1.08278537031645
379
- COP(=O)(C(C(Cl)(Cl)Cl)O)OC,1.30102999566398
380
- C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,2.09691001300806
381
- CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],0.698970004336019
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-],1.69897000433602
383
- CCSC(=O)N1CCCCCC1,1.17055505852121
384
- CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C,1.68124123737559
385
- ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),1.17609125905568
386
- COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F,2.14612803567824
387
- CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,1.39794000867204
388
- CC1=C(C=CC(=C1)Cl)OCC(=O)O,0.602059991327962
389
- COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC,1.79413935576777
390
- C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl,0.361727836017593
391
- [O-]Br(=O)=O,0.785329835010767
392
- OP(=O)OCC,2.60205999132796
393
- COP(N)(=O)SC,-1
394
- CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.176091259055681
395
- CCOP(=S)(OCC)SCCSCC,-1.39794000867204
396
- CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.301029995663981
397
- O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC,3.17609125905568
398
- CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,1
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,0.301029995663981
400
- O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,1.54406804435028
401
- S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.0969100130080564
402
- C(#N)Cl,1.84509804001426
403
- C(#N)Br,2.08635983067475
404
- C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,-0.602059991327962
405
- c(cccc1)(c1)C(C)C,2.51982799377572
406
- CCCN(CCC)C(=O)SCC,1.39794000867204
407
- NC(CCCC1)C1,1.77815125038364
408
- ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.778151250383644
409
- CC(C)OC(=O)NC1=CC(=CC=C1)Cl,3
410
- COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,1
411
- COC(=O)C1=CC=C(C=C1)C(=O)OC,2.09691001300806
412
- N(C(=S)NC1)C1,-0.602059991327962
413
- O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,0.397940008672038
414
- c(cccc1)(c1)C=C,2.45484486000851
415
- COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2,2.39794000867204
416
- C1=CC(=CC=C1N)Cl,1.09691001300806
417
- FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2,1.09691001300806
418
- C(Cl)(Br)Br,1.45484486000851
419
- C=C(Cl)Cl,1.14612803567824
420
- C(C=CCl)Cl,0.707570176097936
421
- COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,1.69897000433602
422
- Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1,1.69897000433602
423
- O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2,2.67209785793572
424
- O=C(NCCCC1)C1,2.09691001300806
425
- c(cccc1)(c1)Cl,2.07918124604762
426
- C(Cl)(Cl)Cl,1.77815125038364
427
- ClCCl,1.72082058177034
428
- C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.903089986991944
429
- OCCO,3
430
- O=C(C=C(CC1(C)C)C)C1,2.25285303097989
431
- C(F)(Cl)(Cl)Cl,2.54282542695918
432
- CCc1cccc(CC)c1N(COC)C(=O)CCl,1.14612803567824
433
- c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,0.698970004336019
434
- n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC,2.09691001300806
435
- O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.89209460269048
436
- c(cccc1)(c1)CC,2.46389298898591
437
- O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,1.60205999132796
438
- Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2,0
439
- C#N,1.49136169383427
440
- ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F,1.69897000433602
441
- c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,1.70969386972779
442
- O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,1.65321251377534
443
- CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.574031267727719
444
- C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],1.12417805547468
445
- C(=C)Cl,0.113943352306837
446
- C1CCC(=O)CC1,2.95904139232109
447
- CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,1.39794000867204
448
- C1=CC(=O)NNC1(=O),2.69897000433602
449
- CCSC(=O)N1CCCCCC1,0.301029995663981
450
- C(C(Cl)(Cl)Cl)(O)O,2.13033376849501
451
- ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,-1.60205999132796
452
- Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2,1
453
- c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2,0.992995098431341
454
- CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.301029995663981
455
- CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O,1.41497334797082
456
- C[N+](C)(C)CCCl,2.11394335230684
457
- CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,1.93449845124357
458
- CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3,1.55144999797288
459
- N(c(cccc1)c1)c(cccc2)c2,1.39794000867204
460
- CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,1.22530928172586
461
- CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,2.46538285144842
462
- C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,2.04139268515822
463
- C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2,1.93951925261862
464
- C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N,1.27875360095283
465
- C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl,1.23044892137827
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,0.556302500767287
467
- CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.56820172406699
468
- CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C,2.61384182187607
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,1.55630250076729
470
- CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C,1.25527250510331
471
- CC(C)(C)C1=C(C=CC(=C1)O)O,2.35218251811136
472
- CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,1.77815125038364
473
- COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,0.954242509439325
474
- CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2,0.939519252618618
475
- C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,1.23804610312880
476
- CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC,1.44715803134222
477
- C1CC1NC2=NC(=C(C(=N2)N)C#N)N,1.34242268082221
478
- C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,-0.244125144327509
479
- C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,0.778151250383644
480
- CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,1.07918124604762
481
- C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,1.47712125471966
482
- CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,0.230448921378274
483
- C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,0.301029995663981
484
- c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,1.17609125905568
485
- CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.406540180433955
486
- CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,2
487
- Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,1.98227123303957
488
- C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,1.47712125471966
489
- CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3,1.41497334797082
490
- CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,1.27875360095283
491
- CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3,2.14612803567824
492
- CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,2.05690485133647
493
- CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,2.02118929906994
494
- c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,0.903089986991944
495
- CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.778151250383644
496
- CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.07918124604762
497
- ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,1.69897000433602
498
- ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.602059991327962
499
- ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-1
500
- C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.602059991327962
501
- C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,0.672097857935718
502
- CCC(=O)Nc1ccc(Cl)c(Cl)c1,1.88081359228079
503
- C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],2.14612803567824
504
- C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,0.462397997898956
505
- O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,1.69897000433602
506
- CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,-1
507
- CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,0.991226075692495
508
- Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.707570176097936
509
- COP(=O)(NC(=O)(C))SC,0.397940008672038
510
- CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,0.176091259055681
511
- CCOP(=S)(OCC)SCCSCC,-0.657577319177794
512
- O=P(O)(O)CCCl,1.07918124604762
513
- CCCSP(=O)(OCC)SCCC,0.431363764158987
514
- CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.230448921378274
515
- COP(=S)(OC)Oc1ccc(SC)c(C)c1,-0.142667503568732
516
- OC(=O)C(N)CCP(C)(=O)O,0.544068044350276
517
- OC(=O)CNCP(O)(O)=O,2.47712125471966
518
- CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,2.55630250076729
519
- COP(N)(=O)SC,-0.537602002101044
520
- CC(=CC(=O)OC)OP(=O)(OC)OC,-0.455931955649724
521
- CCOP(=S)(OCC)SCSCC,-0.795880017344075
522
- CCOP(=S)(OCC)SCSC(C)(C)C,-1.22184874961636
523
- S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.41161970596323
524
- CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,0
525
- CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,0.763427993562937
526
- CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC,-0.346787486224656
527
- S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.204119982655925
528
- CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,0.301029995663981
529
- COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),0.954242509439325
530
- CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,0.602059991327962
531
- CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,0.113943352306837
532
- O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,1.77815125038364
533
- CC1=CC(=CC(=C1SC)C)OC(=O)NC,0.968482948553935
534
- CNC(=O)ON=C(C)SC,1.30102999566398
535
- CCCOC(=O)NCCCN(C)C,2.83250891270624
536
- COC(=O)NC1=NC2=CC=CC=C2N1,1.8750612633917
537
- CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,1.08990511143940
538
- CNC(=O)CCSCCSP(=O)(OC)OC,-0.267606240177031
539
- N(C(=S)SSC(N(C)C)=S)(C)C,1.07918124604762
540
- C1=NNC(=N1)N,0.698970004336019
541
- CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),1.80617997398389
542
- C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,-0.522878745280338
543
- O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.845098040014257
544
- N(C(=S)NC1)C1,0.0969100130080564
545
- C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,1.39794000867204
546
- CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,1.30102999566398
547
- C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,2.06069784035361
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,3.7160033436348
549
- CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,1
550
- CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,1.69897000433602
551
- C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,1.17609125905568
552
- CC1=NC=C(N1C)[N+](=O)[O-],1.17609125905568
553
- CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,1.41497334797082
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,0
555
- COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,1.60205999132796
556
- CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,2.60205999132796
557
- COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,0.301029995663981
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,2.17609125905568
559
- C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,1.47712125471966
560
- CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,0.845098040014257
561
- C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,1.36172783601759
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,0.397940008672038
563
- COP(=S)(OC)Oc1ccc(SC)c(C)c1,-0.346787486224656
564
- C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.903089986991944
565
- C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.602059991327962
566
- CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,1.22010808804006
567
- C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.38021124171161
568
- c(cccc1)(c1)C=C,2.60205999132796