lazar 0.0.4 → 0.0.5

Sign up to get free protection for your applications and to get access to all the features.
Files changed (64) hide show
  1. checksums.yaml +4 -4
  2. metadata +18 -65
  3. data/.gitignore +0 -10
  4. data/.yardopts +0 -4
  5. data/Gemfile +0 -2
  6. data/LICENSE +0 -674
  7. data/README.md +0 -44
  8. data/Rakefile +0 -1
  9. data/VERSION +0 -1
  10. data/ext/lazar/Makefile +0 -5
  11. data/java/CdkDescriptorInfo.class +0 -0
  12. data/java/CdkDescriptorInfo.java +0 -22
  13. data/java/CdkDescriptors.class +0 -0
  14. data/java/CdkDescriptors.java +0 -141
  15. data/java/Jmol.jar +0 -0
  16. data/java/JoelibDescriptorInfo.class +0 -0
  17. data/java/JoelibDescriptorInfo.java +0 -15
  18. data/java/JoelibDescriptors.class +0 -0
  19. data/java/JoelibDescriptors.java +0 -60
  20. data/java/Rakefile +0 -15
  21. data/java/cdk-1.4.19.jar +0 -0
  22. data/java/joelib2.jar +0 -0
  23. data/java/log4j.jar +0 -0
  24. data/lazar.gemspec +0 -29
  25. data/lib/SMARTS_InteLigand.txt +0 -983
  26. data/mongoid.yml +0 -8
  27. data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +0 -13553
  28. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +0 -436
  29. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +0 -568
  30. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +0 -87
  31. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +0 -978
  32. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +0 -1120
  33. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +0 -1113
  34. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +0 -850
  35. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +0 -829
  36. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +0 -1198
  37. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +0 -1505
  38. data/test/data/EPAFHM.csv +0 -618
  39. data/test/data/EPAFHM.medi.csv +0 -100
  40. data/test/data/EPAFHM.mini.csv +0 -22
  41. data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +0 -581
  42. data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +0 -1217
  43. data/test/data/ISSCAN-multi.csv +0 -59
  44. data/test/data/LOAEL_log_mg_corrected_smiles.csv +0 -568
  45. data/test/data/LOAEL_log_mmol_corrected_smiles.csv +0 -568
  46. data/test/data/acetaldehyde.sdf +0 -14
  47. data/test/data/boiling_points.ext.sdf +0 -11460
  48. data/test/data/cpdb_100.csv +0 -101
  49. data/test/data/hamster_carcinogenicity.csv +0 -86
  50. data/test/data/hamster_carcinogenicity.mini.bool_float.csv +0 -11
  51. data/test/data/hamster_carcinogenicity.mini.bool_int.csv +0 -11
  52. data/test/data/hamster_carcinogenicity.mini.bool_string.csv +0 -11
  53. data/test/data/hamster_carcinogenicity.mini.csv +0 -11
  54. data/test/data/hamster_carcinogenicity.ntriples +0 -618
  55. data/test/data/hamster_carcinogenicity.sdf +0 -2805
  56. data/test/data/hamster_carcinogenicity.xls +0 -0
  57. data/test/data/hamster_carcinogenicity.yaml +0 -352
  58. data/test/data/hamster_carcinogenicity_with_errors.csv +0 -88
  59. data/test/data/kazius.csv +0 -4070
  60. data/test/data/multi_cell_call.csv +0 -1067
  61. data/test/data/multi_cell_call_no_dup.csv +0 -1057
  62. data/test/data/multicolumn.csv +0 -8
  63. data/test/data/rat_feature_dataset.csv +0 -1179
  64. data/test/data/wrong_dataset.csv +0 -8
data/test/data/ISSCAN-multi.csv DELETED
@@ -1,59 +0,0 @@
1
- SMILES,ISSCAN
2
- CC(CCl)Cl,1
3
- C(Br)(Br)Br,1
4
- C=C(C)CCl,1
5
- O=Cc1ccco1,1
6
- COC34(C(COC(N)=O)C=1C(=O)C(N)=C(C)C(=O)C=1N4(CC2NC23)),1
7
- CC(N)Cc1ccccc1.CC(N)Cc1ccccc1,1
8
- Cc1cc(ccc1(N))C(=C2C=CC(=N)C=C2)c3ccc(N)cc3,1
9
- Oc1ccc(cc1)c2ccccc2,1
10
- CC(C)C=O,1
11
- N#CC(C#N)=Cc1ccccc1Cl,1
12
- Nc1ccc(cc1(N))[N+](=O)[O-],2
13
- NC(CCC(=O)NNc1ccc(CO)cc1)C(O)=O,2
14
- c1ccc2c(c1)nc(s2)SSc4nc3ccccc3s4,2
15
- C=CC=O,2
16
- CC(=O)Nc3cccc2Cc1ccccc1c23,2
17
- Cc1cccc2cccnc12,2
18
- Cc1ccc2ncccc2(c1),2
19
- CBr,2
20
- Nc1cc(ccc1(C(=O)O))[N+](=O)[O-],2
21
- C1N2CN3CN1CN(C2)C3,2
22
- O=[N+]([O-])c2cccc1ccccc12,2
23
- Oc1cccc2cccnc12,2
24
- O=CC(=C(C(=O)O)Cl)Cl,2
25
- CC1CN(N=O)C(=O)NC1(=O),2
26
- O1C2C1C3C4C2C5C3C6(C4(C(C5(C6(Cl)Cl)Cl)Cl)Cl)Cl,2
27
- OCCNc1ccc(cc1[N+](=O)[O-])N(CCO)CCO,2
28
- Cc1cc(N)ccc1(N).OS(=O)(=O)O,2
29
- CC(O)CCl,2
30
- O=[N+]([O-])C(Cl)(Cl)Cl,2
31
- Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2,2
32
- c1cc2ccc3cccc4ccc(c1)c2c34,2
33
- CC(=O)Nc1ccc(cc1)C(=O)CCl,2
34
- FC(F)Cl,2
35
- CN(N=O)c1ccc(cc1)[N+](=O)[O-],2
36
- C=CC,2
37
- Oc4c(cc1cc(ccc1c4(N=Nc2ccc(c3ccccc23)S(=O)(=O)[O-]))S(=O)(=O)[O-])S(=O)(=O)[O-],0
38
- CC=NN(C)C=O,0
39
- Nc2ccc(N=Nc1ccccc1)c(N)n2,0
40
- Cc3cc(C)c(N=Nc1cc(c2ccccc2(c1(O)))S(=O)(=O)[O-])c(c3)S(=O)(=O)[O-],0
41
- [O-]c1ccccc1c2ccccc2,0
42
- NNC(N)=O,0
43
- CNNCc1ccc(cc1)C(=O)NC(C)C,0
44
- c1cc(c(cc1c2ccc(c(c2Cl)Cl)Cl)Cl)Cl,0
45
- CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(C=C3)=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])c5ccc(cc5)S(=O)(=O)[O-],0
46
- COC(=O)C(c1ccccc1)C2CCCCN2,0
47
- CCCCC(CC)COS(=O)(=O)[O-],0
48
- Nc1ccccc1,0
49
- Cc1cccc(N)c1,0
50
- CN(C)CCN(Cc1cccs1)c2ccccn2,0
51
- CN(C)CCOC(C)(c1ccccc1)c2ccccn2,0
52
- Cc1cc(C)c(cc1(C))N=Nc3c(O)c(cc2cc(ccc23)S(=O)(=O)[O-])S(=O)(=O)[O-],0
53
- Cc1ccccc1(N),0
54
- CCC1(C(=O)N=C([O-])NC1(=O))c2ccccc2,0
55
- Nc5cc(cc6cc(c(N=Nc1ccc(cc1(O))c4ccc(N=Nc2c(O)c3c(N)cc(cc3(cc2S(=O)(=O)[O-]))S(=O)(=O)[O-])c(O)[c-]4)c(O)c56)S(=O)(=O)[O-])S(=O)(=O)[O-],0
56
- O=C1[N-]S(=O)(=O)c2ccccc12,0
57
- CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C3C=CC(C=C3)=[N+](C)C,0
58
- C13(C4(C2(C5(C(C1(C2(Cl)Cl)Cl)(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,0
59
- CCOCCc1c(nc(N)[n+]2[nH]cnc12)c3ccccc3,0
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