lazar 0.0.4 → 0.0.5

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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/LOAEL_log_mmol_corrected_smiles.csv DELETED
@@ -1,568 +0,0 @@
1
- SMILES,LOAEL_log_mmol_kg_bw_day
2
- 'C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+]',2.12309380508316
3
- 'O1C(=O)C(O)=C(O)C1C(O)CO',1.76137662853832
4
- 'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',2.95101092705237
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- 'c(cccc1)(c1)C(C)C',2.41523206875268
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- 'O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1',2.66642980233607
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- 'O=C(OCC)c(c(ccc1)C(=O)OCC)c1',1.69992305435084
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- 'O=C(OC(OC(OC1C)C)C1)C',3.14412407646651
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- 'Oc(c(ccc1)C)c1C',4.30879341594785
10
- 'Oc(ccc(c1C)C)c1',3.94081663065326
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- 'O=C(OCC)C=C',2.60605102798022
12
- 'c(cccc1)(c1)CC',2.41532120099855
13
- 'OCCO',2.39492662325430
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- 'c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC',2.04964162538818
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- 'O=C',2.56368333860036
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- 'O=C(O)C=CC(=O)O',2.03090237239810
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- 'OCC(O)CO',1.12645271808123
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- 'O=C(OC)c(ccc(O)c1)c1',2.00617304782278
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- 'O=C(OCCC)c(ccc(O)c1)c1',2.07966468441907
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- 'CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C',2.87687871256153
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- 'OC(C(CCC1C)C(C)C)C1',2.42080757876423
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- 'O=C(O)C(=C)C',2.54049719303574
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- 'O=C(OC)c(c(O)ccc1)c1',2.62596180611118
24
- 'Oc(cccc1)c1',2.43708305310291
25
- 'O=C(OCCC)c(cc(O)c(O)c1O)c1',2.3902301635117
26
- 'OCC(O)C1C(O)=C(O)C(=O)O1',2.05436782171583
27
- 'c(cccc1)(c1)C=C',3.69543631002744
28
- 'O=Cc(occ1)c1',3.20450009536782
29
- 'NCCNc1cccc2ccccc12',3.37247609215110
30
- 'CN(C)(C)CCCl',2.64921593816204
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- 'O=C(Nc(ccc(c1)C(=O)CCl)c1)C',2.12695072080225
32
- 'c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl',4.04444942813338
33
- 'CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O)',4.491054148917
34
- 'O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3',2.36568501290040
35
- 'O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO',3.02438986505162
36
- 'Cc1cccc(CC)c1N(C(=O)CCl)COCC',3.73201897895503
37
- 'C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+]',3.32865137721601
38
- 'CCc1cccc(CC)c1N(COC)C(=O)CCl',4.25489772423536
39
- 'O=C(Nc(ccc(OCC)c1N)c1)C',2.21459876477238
40
- 'Oc(ccc(N)c1)c1',2.20160364320713
41
- 'CC(N)CC(=CC=C1)C=C1',4.43202666692597
42
- 'O(c(ccc(c1)C=CC)c1)C',2.63429468422019
43
- 'COc1ccc(N)cc1',2.41466474972438
44
- 'O=C(O)c(c(N)ccc1)c1',1.69766082403086
45
- 'Clc2cccc(c2)c1ccccc1',4.67360340221543
46
- 'O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O',3.30147753146833
47
- 'n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3',5.00327683569969
48
- 'COC(=O)NS(=O)(=O)c1ccc(N)cc1',3.10691015775373
49
- 'S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O)',5.94520088604013
50
- 'CNC(=O)Oc1ccccc1OC(C)C',3.62167823549204
51
- 'CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2',4.07003600375764
52
- 'O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O',2.99569446127058
53
- 'c(c(cccc1)c1)(cccc2)c2',2.79016633269067
54
- 'BrC(Cl)Cl',3.10044647372987
55
- 'ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O)',4.46372003271591
56
- 'O=C(Oc(c(c(ccc1)cc2)c1)c2)NC',4.11054922260167
57
- 'CC1=C(SCCO1)C(=O)Nc2ccccc2',3.89450458533419
58
- 'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',6.18118555259066
59
- 'O=C(O)CCl',3.49829685836143
60
- 'ClC(=CC=C1N)C=C1',4.32760254782945
61
- 'CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2',4.57623015760927
62
- 'n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl',4.15566728690676
63
- 'OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO',2.91745349144784
64
- 'S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1',5.65653611167129
65
- 'CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C',4.86289269710557
66
- 'C(C1C2C(C(O)C(O1)OC8C(OC(OC7C(OC(OC6C(OC(OC5C(C(C(OC4C(C(C(OC3C(C(C(O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)C(C6O)O)CO)C(C7O)O)CO)C(C8O)O)CO)O)O',2.85087205247326
67
- 'n1c(N)nc(N)nc1NC2CC2',4.04449742637606
68
- 'COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl',2.82212129862366
69
- 'O=C(O)C(Cl)(Cl)C',3.70545399970477
70
- 'Nc1cc(N)c(O)cc1',3.69597355155454
71
- 'FC(F)(Cl)Cl',2.90638355650622
72
- 'ClCCl',3.23010431252803
73
- 'O=P(OC)(OC)OC=C(Cl)Cl',4.98261676287965
74
- 'OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl',4.26774140719551
75
- 'ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl',6.88185159467056
76
- 'CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3',3.2998650117386
77
- 'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',4.58922787551359
78
- 'CC1=C(C)S(=O)(=O)CCS1(=O)=O',4.32277979319225
79
- 'O=C(NC)CSP(OC)(OC)=S',5.96238343177818
80
- 'COc1ccc(N)c(OC)c1',2.74428856020296
81
- 'COP(=O)OC',3.04158586769746
82
- 'CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1',3.72891101170516
83
- 'CN(C)C(=O)C(c1ccccc1)c2ccccc2',3.90184372972497
84
- 'N(c(cccc1)c1)c(cccc2)c2',3.73709625897028
85
- 'C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3',5.50194904825203
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- 'CCOP(=S)(OCC)SCCSCC',6.43839047104826
87
- 'NC(=S)NNC(N)=S',2.20039466208170
88
- 'O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1',4.58938077582749
89
- 'O=P(O)(O)CCCl',2.98375855767924
90
- 'O=C(OCC)C(O1)C1(c(cccc2)c2)C',3.07133013436744
91
- 'COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3',4.30008455052816
92
- 'CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1',4.11967251914367
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- 'c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',5.30355258529792
94
- 'S=P(OCC)(Sc1ccccc1)CC',5.192858916992
95
- 'n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC',4.19021010110931
96
- 'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',4.76466896003284
97
- 'O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O',5.17048924956396
98
- 'O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2',3.70296927879496
99
- 'n(c(c(ccc1)cc2)c1O)c2',3.00650487851870
100
- 'c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2',3.87095923630552
101
- 'COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2',3.81664542550781
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- 'n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC',3.12325069281768
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- 'CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC',3.82001485148442
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- 'CN(C)(CCC1)CC1',2.88160770091708
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- 'O=P(SCCCC)(SCCCC)SCCCC',5.40072574498715
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- 'COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C',3.65023995836629
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- 'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',5.17945311726922
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- 'CNC(=O)ON=C(C)SC',4.21007789203115
109
- 'COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O)',6.02235818715591
110
- 'O=C1N(N)C(SC)=NN=C1C(C)(C)C',4.15490651136806
111
- 'COP(=O)(OC)OC(Br)C(Cl)(Cl)Br',5.27964840060116
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- 'OC(C(N)C1O)C(C)OC1(C)OC(CC(C)(C(C2O)C(O)=O)OC(O)(C2)CC(O)CC(C)(O3)C3C=C4)C=CC=CC=CC=CCC(C)OC4=O',3.99258108069112
113
- 'O=N(=O)c(ccc(c1N)C)c1',4.27918373941654
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- 'O=N(=O)c(c(N)ccc1N)c1',3.24556564669417
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- 'O=C(O)C(=C(N)C=C1N(=O)=O)C=C1',2.18667157840130
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- 'O=N(=O)c(c(c(ccc1)cc2)c1)c2',3.0209838975238
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- 'c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2',3.26105456902449
118
- 'CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C',4.83912722706429
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- 'CNC(=O)ON=C(SC)C(=O)N(C)C',4.64199221806157
120
- 'CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O',4.92021372679140
121
- 'Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl',4.42543075349016
122
- 'NC(=N)NC(=N)NCCc1ccccc1',3.44898061811695
123
- 'COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O)',4.20046887469431
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- 'CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC',4.38676470716829
125
- 'ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl',5.73572355899233
126
- 'O=C(OC(=O)c1cccc2)c12',2.09688233455707
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- 'Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl',3.60469254298773
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- 'CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1',5.08683453410041
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- 'Nc3ccc2cc1ccc(N)cc1nc2c3',3.64856042750458
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- 'CCC(=O)Nc1ccc(Cl)c(Cl)c1',4.03758556402413
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- 'Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2',4.13636586052483
132
- 'O=C(N)c(nccn1)c1',2.19322585277166
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- 'Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1',2.17199481319419
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- 'CCC(O)(C)C#C',3.32910149752408
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- 'CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC',4.56776852431159
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- 'O=C(NS(=O)(=O)c1cccc2)c12',1.70634501494627
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- 'c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C',3.34350563448343
138
- 'n(c(nc(n1)NCC)NCC)c1Cl',4.60564260851438
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- 'O=[S](NC1CCCCC1)(=O)[O-].[Na+]',1.74712743618051
140
- 'O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC',1.70187402783236
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- 'O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC',1.77657920852493
142
- 'O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2',3.92604632938062
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- 'CCNc1nc(NC(C)(C)C)nc(SC)n1',4.2065674883771
144
- 'Oc(c(cc(c1)C(C)(C)C)Cl)c1',2.93192524190336
145
- 'C(C(Cl)Cl)(Cl)Cl',3.19149572716769
146
- 'COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl',3.5634357799466
147
- 'CCN(CC)C(=O)SCc1ccc(Cl)cc1',4.71227844003234
148
- 'COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC',4.0293761165818
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- 'N(C(=S)SSC(N(C)C)=S)(C)C',4.20490259955842
150
- 'c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C',2.37359490910830
151
- 'Cc1cc(N)ccc1NOS(O)(=O)=O',3.07409722667645
152
- 'C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',5.34570506657104
153
- 'O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1',4.40736115725459
154
- 'FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O',3.92334642542511
155
- 'Cc1cc(C)c(N)cc1C',3.33165612180841
156
- 'CC(O)(C(O)C(O1)C)CC1(C)OC(C(C)O2)C(C(O)C2(C)OC(C(C)C(O)CC(=O)OC(CC)C3COC(C(OC)C4OC)OC(C)C4O)C(CC=O)CC(C)C(=O)C=CC(=C3)C)N(C)C',3.27607248348466
157
- 'c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O)',3.59380666266014
158
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- 'CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O',3.81454188371475
340
- 'C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl',5.9922949848715
341
- 'C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N',4.47176647572299
342
- 'CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C',5.13623540476555
343
- 'CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3',4.25445174537182
344
- 'CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C',4.28018891498254
345
- 'CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC',5.30057855955201
346
- 'C1=CC(=CC=C1C(CN)O)O',2.78725763359614
347
- 'CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O',3.74554900711723
348
- 'c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2',4.20939714153443
349
- 'CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]',3.77134379610358
350
- 'C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl',3.18978539843532
351
- 'CCCCC1=C(NC(=NC1=O)NCC)C',3.92280444363211
352
- 'n(c(nc(n1)NCC)NCC)c1Cl',4.58033674324961
353
- 'FC(F)(F)C(C=C1N(=O)=O)=CC(N(=O)=O)=C1N(CC)CC(C)=C',4.42587730748324
354
- 'C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3',4.11903913677133
355
- 'CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]',3.94325990345253
356
- 'CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl',4.60419765136131
357
- 'CCC1=C(C(=CC=C1)CC)N(CNC(=O)C)C(=O)CCl',3.67657281690409
358
- 'NC(=N)NCCCCCCCCCCCC(OC(=O)C)',3.99309483347533
359
- 'C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl',2.75857660132254
360
- 'CC(C)C(C(=O)OC(C(#N))c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3',4.22520594870835
361
- 'CC(C)C1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C(C)C)O',4.09683471023993
362
- 'CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]',3.92606530797808
363
- 'CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl',3.74923930876524
364
- 'CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C',4.3407141033807
365
- 'CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC',3.06493353581742
366
- 'CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2',3.84966174557959
367
- 'CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3',4.87646988000983
368
- 'Clc1ccccc1c2nnc(c3ccccc3Cl)nn2',4.1806220183605
369
- 'CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2',4.4790525467538
370
- 'CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl',3.79491137150459
371
- 'c1(O2)c(CC2(C)C)cccc1OC(=O)N(C)SN(CCCC)CCCC',4.18246564622765
372
- 'CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F',5.10648736510651
373
- 'COC1=CC(=C(C=C1Cl)OC)Cl',3.21917344408706
374
- 'CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C',4.39966173548004
375
- 'n(c(nc(n1)NC(C)C)NCC)c1Cl',3.93587643048823
376
- 'CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O',3.8694430122441
377
- 'CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O)',3.8625999735624
378
- 'c1cc(OC(F)(F)F)ccc1C(O)(C(C)C)c2cncnc2',4.41176854866759
379
- 'COP(=O)(C(C(Cl)(Cl)Cl)O)OC',4.10964043198952
380
- 'C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O',3.46138721019571
381
- 'CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]',4.8417219607834
382
- 'CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]',3.96545863474241
383
- 'CCSC(=O)N1CCCCCC1',4.10198823735002
384
- 'CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C',3.86588082257473
385
- 'ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O)',4.36681001970786
386
- 'COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F',3.52443042732356
387
- 'CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O',4.07300621285581
388
- 'CC1=C(C=CC(=C1)Cl)OCC(=O)O',4.70031198338967
389
- 'COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC',3.81158305905272
390
- 'C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl',5.15835722073531
391
- '[O-]Br(=O)=O',4.3215481796762
392
- 'OP(=O)OCC',2.4395258763695
393
- 'COP(N)(=O)SC',6.14961682124539
394
- 'CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1',5.30586339308612
395
- 'CCOP(=S)(OCC)SCCSCC',6.8363304797203
396
- 'CCOP(=S)(OCC)SCSP(=S)(OCC)OCC',5.28383935473594
397
- 'O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC',2.39277487311710
398
- 'CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C',4.46746902029786
399
- [C@@]14([C@@H]5OCC1=CC=C[C@@H]([C@H](O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)OC)C(=CC[C@@H]6C[C@H](OC([C@@H]4C=C([C@H]5O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)C)O,5.64002822248439
400
- 'O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12',3.83664755457448
401
- 'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',5.38357309992515
402
- 'C(#N)Cl',2.94356799915553
403
- 'C(#N)Br',2.93862388168010
404
- 'C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl',6.15165939778125
405
- 'c(cccc1)(c1)C(C)C',2.56004605053309
406
- 'CCCN(CCC)C(=O)SCC',3.87925249559703
407
- 'NC(CCCC1)C1',3.21824710516194
408
- 'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',4.83439806636601
409
- 'CC(C)OC(=O)NC1=CC(=CC=C1)Cl',2.32972480951647
410
- 'COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl',4.52109130295968
411
- 'COC(=O)C1=CC=C(C=C1)C(=O)OC',3.19130342987610
412
- 'N(C(=S)NC1)C1',5.611332968427
413
- 'O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1',4.99842308366263
414
- 'c(cccc1)(c1)C=C',2.56281074475285
415
- 'COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2',3.18339945768247
416
- 'C1=CC(=CC=C1N)Cl',4.00884378520503
417
- 'FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2',4.55615777900042
418
- 'C(Cl)(Br)Br',3.86380195834146
419
- 'C=C(Cl)Cl',3.84038967397096
420
- 'C(C=CCl)Cl',4.33763486202989
421
- 'COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl',3.86446577561058
422
- 'Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1',3.65950992099517
423
- 'O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2',2.82255713911138
424
- 'O=C(NCCCC1)C1',2.95677386828604
425
- 'c(cccc1)(c1)Cl',2.97219087736775
426
- 'C(Cl)(Cl)Cl',3.29877173860401
427
- 'ClCCl',3.20825373509371
428
- 'C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl',6.48391158599853
429
- 'OCCO',1.79286663192634
430
- 'O=C(C=C(CC1(C)C)C)C1',2.88767656912200
431
- 'C(F)(Cl)(Cl)Cl',2.59506047452425
432
- 'CCc1cccc(CC)c1N(COC)C(=O)CCl',4.28486094761281
433
- 'c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2',4.92723460128442
434
- 'n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC',3.52095051170688
435
- 'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',4.60022325981506
436
- 'c(cccc1)(c1)CC',2.56208837510252
437
- 'O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12',3.87004900844397
438
- 'Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2',5.57487232351041
439
- 'C#N',2.94040947259108
440
- 'ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F',3.96545863474241
441
- 'c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2',3.77270454387038
442
- 'O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N',3.88631461533234
443
- 'CN(=CC=C1C(C=C2)=CC=N2C)C=C1',4.69607191571383
444
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445
- 'C(=C)Cl',4.68192429615426
446
- 'C1CCC(=O)CC1',2.03281793688456
447
- 'CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C',4.14541137996302
448
- 'C1=CC(=O)NNC1(=O)',2.35058431121584
449
- 'CCSC(=O)N1CCCCCC1',4.97151330020725
450
- 'C(C(Cl)(Cl)Cl)(O)O',3.08555504738041
451
- 'ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl',7.1923634710095
452
- 'Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2',4.55834892852739
453
- 'c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2',4.46756491519242
454
- 'CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]',5.055246608541
455
- 'CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O',4.21658723866328
456
- 'C[N+](C)(C)CCCl',2.97460527968547
457
- 'CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl',3.62169695860399
458
- 'CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3',3.80128998933051
459
- 'N(c(cccc1)c1)c(cccc2)c2',3.83051794413252
460
- 'CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4',4.34801416963502
461
- 'CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl',3.01490626247445
462
- 'C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N',3.35338292576111
463
- 'C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2',3.57009941427408
464
- 'C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N',4.27216545257855
465
- 'C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl',4.17721556192143
466
- 'COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl',5.16619526358129
467
- 'CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC',2.92782487037951
468
- 'CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C',2.95255951099906
469
- 'C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F',4.13628410350378
470
- 'CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C',4.28537828278078
471
- 'CC(C)(C)C1=C(C=CC(=C1)O)O',2.86849281697225
472
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473
- 'COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC',4.63438424347854
474
- 'CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2',4.54540426969100
475
- 'C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl',4.24360591089568
476
- 'CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC',4.0653478352871
477
- 'C1CC1NC2=NC(=C(C(=N2)N)C#N)N',3.93679970507275
478
- 'C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3',5.50950218614247
479
- 'C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N',4.69361522533935
480
- 'CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C',4.25789199055837
481
- 'C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N',4.05027414115274
482
- 'CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C',5.25168418782516
483
- 'C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F',5.19782165018731
484
- 'c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2',4.29692796857781
485
- 'CN(=CC=C1C(C=C2)=CC=N2C)C=C1',4.86356300300759
486
- 'CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2',3.52947976153744
487
- 'Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2',3.5520346361573
488
- 'C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3',3.82660962776618
489
- 'CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3',4.16077781336093
490
- 'CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2',4.26590014728598
491
- 'CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3',3.36087697276960
492
- 'CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl',3.41107116109321
493
- 'CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O',3.44975692245790
494
- 'c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2',4.7231146186285
495
- 'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',4.85962620215948
496
- 'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',4.5585962064955
497
- 'ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',3.92043344378224
498
- 'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',6.21460930807761
499
- 'ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl',6.58082159900658
500
- 'C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl',6.18288159033454
501
- 'C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl',4.79154110643314
502
- 'CCC(=O)Nc1ccc(Cl)c(Cl)c1',3.45780196740732
503
- 'C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]',3.32418644119937
504
- 'C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl',5.14711652367221
505
- 'O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12',3.77313899543591
506
- 'CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl',6.55834892852739
507
- 'CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl',4.46933393793126
508
- 'Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2',4.86838559832397
509
- 'COP(=O)(NC(=O)(C))SC',4.86490452310016
510
- 'CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl',5.3796920956126
511
- 'CCOP(=S)(OCC)SCCSCC',6.09596779022605
512
- 'O=P(O)(O)CCCl',4.0806685706873
513
- 'CCCSP(=O)(OCC)SCCC',4.95305958493745
514
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