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_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