lazar 0.0.5 → 0.0.6

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Files changed (64) hide show
  1. checksums.yaml +4 -4
  2. data/.gitignore +10 -0
  3. data/.yardopts +4 -0
  4. data/Gemfile +2 -0
  5. data/LICENSE +674 -0
  6. data/README.md +44 -0
  7. data/Rakefile +1 -0
  8. data/VERSION +1 -0
  9. data/ext/lazar/Makefile +5 -0
  10. data/java/CdkDescriptorInfo.class +0 -0
  11. data/java/CdkDescriptorInfo.java +22 -0
  12. data/java/CdkDescriptors.class +0 -0
  13. data/java/CdkDescriptors.java +141 -0
  14. data/java/Jmol.jar +0 -0
  15. data/java/JoelibDescriptorInfo.class +0 -0
  16. data/java/JoelibDescriptorInfo.java +15 -0
  17. data/java/JoelibDescriptors.class +0 -0
  18. data/java/JoelibDescriptors.java +60 -0
  19. data/java/Rakefile +15 -0
  20. data/java/cdk-1.4.19.jar +0 -0
  21. data/java/joelib2.jar +0 -0
  22. data/java/log4j.jar +0 -0
  23. data/lazar.gemspec +28 -0
  24. data/lib/SMARTS_InteLigand.txt +983 -0
  25. data/mongoid.yml +8 -0
  26. data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +13553 -0
  27. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +436 -0
  28. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +568 -0
  29. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +87 -0
  30. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +978 -0
  31. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +1120 -0
  32. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +1113 -0
  33. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +850 -0
  34. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +829 -0
  35. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +1198 -0
  36. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +1505 -0
  37. data/test/data/EPAFHM.csv +618 -0
  38. data/test/data/EPAFHM.medi.csv +100 -0
  39. data/test/data/EPAFHM.mini.csv +22 -0
  40. data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +581 -0
  41. data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +1217 -0
  42. data/test/data/ISSCAN-multi.csv +59 -0
  43. data/test/data/LOAEL_log_mg_corrected_smiles.csv +568 -0
  44. data/test/data/LOAEL_log_mmol_corrected_smiles.csv +568 -0
  45. data/test/data/acetaldehyde.sdf +14 -0
  46. data/test/data/boiling_points.ext.sdf +11460 -0
  47. data/test/data/cpdb_100.csv +101 -0
  48. data/test/data/hamster_carcinogenicity.csv +86 -0
  49. data/test/data/hamster_carcinogenicity.mini.bool_float.csv +11 -0
  50. data/test/data/hamster_carcinogenicity.mini.bool_int.csv +11 -0
  51. data/test/data/hamster_carcinogenicity.mini.bool_string.csv +11 -0
  52. data/test/data/hamster_carcinogenicity.mini.csv +11 -0
  53. data/test/data/hamster_carcinogenicity.ntriples +618 -0
  54. data/test/data/hamster_carcinogenicity.sdf +2805 -0
  55. data/test/data/hamster_carcinogenicity.xls +0 -0
  56. data/test/data/hamster_carcinogenicity.yaml +352 -0
  57. data/test/data/hamster_carcinogenicity_with_errors.csv +88 -0
  58. data/test/data/kazius.csv +4070 -0
  59. data/test/data/multi_cell_call.csv +1067 -0
  60. data/test/data/multi_cell_call_no_dup.csv +1057 -0
  61. data/test/data/multicolumn.csv +8 -0
  62. data/test/data/rat_feature_dataset.csv +1179 -0
  63. data/test/data/wrong_dataset.csv +8 -0
  64. metadata +108 -8
data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv ADDED
@@ -0,0 +1,1217 @@
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+ C1=CC(N)=CC=C1C(=O)OCC,0.0072643006839339
116
+ C1=CC=C2C(=C1)C3(CNC)C4=C(C2CC3)C=CC=C4,0.0040104245371248
117
+ C1(NCCCC)=CC=C(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C=C1,0.0165633686658697
118
+ C[C@H](N(C)CC2=CC=CC=C2)CC1=CC=CC=C1,0.0104447220605147
119
+ C1(OC)=C(OC)C=C2C(=C1)C3N(CC2)CC(C(=O)N(CC)CC)C(OC(C)=O)C3,0.0010309026544087
120
+ C1(S(N)(=O)=O)=C(Cl)C=C3C(=C1)S(=O)(=O)NC(CSCC2=CC=CC=C2)=N3,0.0077094512037579
121
+ CN1[C@H]2C[C@@H](OC(C4=CC=CC=C4)C3=CC=CC=C3)C[C@H]1CC2,0.0003252780395362
122
+ OCC1=CC=CC=C1,0.0462373009253009
123
+ C[N+](C)(Cc1ccccc1)CCOc2ccccc2,0.1626601812713150
124
+ C[N+](C)(Cc1ccccc1)CCOc2ccccc2.[O-]C(=O)c1cc2ccccc2cc1O,0.0940175611276480
125
+ N(CC(N1CCCC1)COCC(C)C)(CC2=CC=CC=C2)C3C=CC=CC=3,0.0181972172389796
126
+ CC2(C)CCCC(\C)=C2\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(/C)CCCC1(C)C,0.0000931319646411
127
+ C1=CC=CC(CCNC)=N1,0.0058739618139616
128
+ [O-]C(=O)C[N+](C)(C)C,0.0711076419459626
129
+ F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](CO)=O)(O)[C@@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,0.0003822035204638
130
+ F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](CO)=O)(O)[C@@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,0.0003452261889677
131
+ CC(C)C(=O)O[C@]4(C(=O)COC(C)=O)[C@@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,0.0002972724755705
132
+ F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@](CO)=O)(OC(C5=CC=CC=C5)=O)[C@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,0.0003020739654155
133
+ CCC(=O)OCC(=O)[C@@]4(OC(=O)CCC)[C@@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12,0.0002892323631782
134
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135
+ F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](CO)=O)(OC(CCCC)=O)[C@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,0.0003147442027534
136
+ C2CC2COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,0.0021696153919217
137
+ C1(CCN)C=CNN=1,0.0044986254899678
138
+ NC(=O)OC(C)C[N+](C)(C)C.[Cl-],0.0169314790668955
139
+ C1=CC=CC(CNC(NC)=NC)=C1,0.0187874267544241
140
+ O=S(=O)(C[C@](C)(O)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F)c2ccc(F)cc2,0.0019355286656805
141
+ O=C1N[C@@H]2[C@H](CCCCC(O)=O)SC[C@@H]2N1,0.0000136301881899
142
+ C4=CC(C(O)(CCN1CCCCC1)C23CCC(C=C2)C3)=CC=C4,0.0006421348466482
143
+ C3=CC(C(C1=CC=C(OC(C)=O)C=C1)C2=CC=C(OC(C)=O)C=C2)=NC=C3,0.0006917722818468
144
+ C1=CC(COCCOC(C)C)=CC=C1OCC(O)CNC(C)C,0.0010232205303884
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+ C(=O)(OC2=C(OC(=O)C1=CC=C(C)C=C1)C=CC(C(O)CNC(C)(C)C)=C2)C3C=CC(C)=CC=3,0.0000801647598142
146
+ C2=CC(OCC(CNC(C)(C)C)OC(=O)C1=CC=CC=C1)=C3C(=C2)NC(C)=C3,0.0000438919236810
147
+ Brc1ccccc1C[N+](C)(C)CC.[O-]S(=O)(=O)c1ccc(C)cc1,0.0120668874327856
148
+ C2(Br)=CC(Br)=C(N)C(CN(C)C1CCCCC1)=C2,0.0021269242017388
149
+ BrC=7Nc1cccc\6c1C=7C[C@@H]2C/6=C/[C@H](CN2C)C(=O)N[C@@]3(O[C@]5(O)N(C3=O)[C@@H](CC(C)C)C(=O)N4CCC[C@H]45)C(C)C,0.0025511977262259
150
+ C2=CC(C(OCCN(C)C)C1=CC=C(Br)C=C1)=CC=C2,0.0074794136618372
151
+ BrC(Br)Br,0.0989195609870748
152
+ C3=C(Br)C=CC(C2(O)CCN(CCCC(=O)C1=CC=C(F)C=C1)CC2)=C3,0.0019818458957020
153
+ C2=CC(C(C1=CC=C(Br)C=C1)CCN(C)C)=NC=C2,0.0012529779370007
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155
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156
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157
+ C2CCCC(C1=C(Cl)C=C(C(=O)CCC(O)=O)C=C1)C2,0.0678487594159660
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159
+ C2(OC)=CC(OC)=CC(OC)=C2C(=O)CCCN1CCCC1,0.0325325235771331
160
+ C2=CC(N(C(=O)C(CCCC)C(=O)O)NC1=CC=CC=C1)=CC=C2,0.0337020562972629
161
+ S(=O)(=O)(N)C2=C(OC1=CC=CC=C1)C(NCCCC)=CC(C(=O)O)=C2,0.0004582673487807
162
+ C1(OC)=C(OC)C=C3C(=C1)N=C(N2CCCN(C(=O)CCC)CC2)N=C3N,0.0001338869541034
163
+ C1=CC=CC(OCC(O)CNC(C)(C)C)=C1C#N,0.0026860416042474
164
+ O=C2C1=C(CCC2)C(OCC(O)CNC(C)(C)C)=CC=C1,0.0008579705290555
165
+ C2CN(CCCC)C(C(=O)NC1=C(C)C=CC=C1C)CC2,0.0130015251655788
166
+ C1(C)=CC=C(Cl)C(OCC(O)CNC(C)(C)C)=C1,0.0245416398039347
167
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168
+ C1=CC(Cl)=CC(C(=O)C(C)NC(C)(C)C)=C1,0.0312837447326516
169
+ C3C4(CC(=O)N(CCCCN2CCN(C1=NC=CC=N1)CC2)C3=O)CCCC4,0.0025940125935161
170
+ O(S(=O)(=O)C)CCCCOS(=O)(C)=O,0.0005399879335027
171
+ C1(=O)C(C(C)CC)(CC)C(=O)NC(=O)N1,0.0094230439786655
172
+ C2(C1=CC=CC=C1)N=C(NCCN(CCCC)CCCC)ON=2,0.0126405822353302
173
+ C1(=O)C(CC=C)(CC(C)C)C(=O)NC(=O)N1,0.0222959136852051
174
+ C1=CC=C3C(=C1)N(CCCN2CCN(C)CC2)C4=C(S3)C=CC(C(=O)CCC)=C4,0.0040772734632683
175
+ C1(S(N)(=O)=O)=C(Cl)C=C2C(=C1)S(=O)(=O)NC(CC(C)C)N2,0.0007065231644641
176
+ Oc3ccc4C[C@H]1N(CC[C@@]2(CCCC[C@@]12O)c4c3)CC5CCC5,0.0008153656169664
177
+ C1(CC(C)CN(C)C)C3=C(CCC2=C1C=CC=C2)C=CC=C3,0.0085194614146436
178
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179
+ CC(C)(C)c1cc(O)ccc1O,0.0012032463586757
180
+ OC[C@H](c1ccccc1)C(=O)O[C@@H]2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)[N+]3(C)CCCC.[Br-],0.0030201793396117
181
+ CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4N\C=C(\C[C@H]2N(C1)CC=C)c34,0.0000442865599059
182
+ O=C1C2=C(N=CN2C)N(C(=O)N1C)C,0.0514957984578038
183
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184
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185
+ C[C@]43CCC(=O)\C=C4\C[C@H](C)[C@@H]1[C@@H]3CC[C@]2(C)[C@@](C)(O)CC[C@@H]12,0.0157989074613121
186
+ C1=C(OC)C(OC)=C2C(=C1)CC3N(C2)CCC4=C3C=C5C(=C4)OCO5,0.0981186442395929
187
+ OC(=O)c4cccc5nc(OCC)n(Cc1ccc(cc1)c2ccccc2C\3=N\N=N/N/3)c45,0.0006061927011674
188
+ OC(=O)CC[C@]2(O)CC[C@H]3[C@@H]4\C=C/C1=C/C(=O)CC[C@]1(C)[C@H]4CC[C@]23C,0.0371020042893265
189
+ O=C1C(C)=C(C(C)(C)CC1)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(C(C)(C)CC2)=C(C)C2=O,0.0442603450147006
190
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191
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192
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193
+ C1=CC=C2C(=C1)N(C(N)=O)C3=C(C=C2)C=CC=C3,0.1130069759587180
194
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195
+ OC(=O)CCC(=O)O[C@H]3CC[C@]2(C)[C@H]4C(=O)/C=C1/[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]1(C)[C@]4(C)CC[C@H]2C3(C)C)C(O)=O,0.0087603016767568
196
+ C2=CC=CC=C2C1(C(=O)OCCOCCN(CC)CC)CCCC1,0.0059976302163489
197
+ Oc1ccc(C[C@](C)(NN)C(O)=O)cc1O,0.0036821064654784
198
+ C1(=S)N(C)C=CN1C(=O)OCC,0.0053696608790672
199
+ C2=CC=C(C(OCCN(C)C)C1=CC=C(Cl)C=C1)N=C2,0.0013755732443576
200
+ OC(=O)CSCC(N)C(O)=O,0.2092700960399070
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202
+ BrC(C(=O)NC(=O)N)(CC)CC,0.0704361091768128
203
+ C1=C(N)C=CC(S(=O)(=O)NC(=O)NCCCC)=C1,0.0615473111969891
204
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205
+ N(C(=O)NCCCl)(N=O)CCCl,0.0003891615926940
206
+ C[N+](C)(C)CC(O)CC([O-])=O,0.1035987218275060
207
+ C1=CC=C3C(=C1)N(CCCN2CCN(CCO)CC2)C4=C(S3)C=CC(C(=O)CC)=C4,0.0156724770906920
208
+ C1=CC(OCC(O)CNC(C)(C)C)=C2C(=C1)NC(=O)CC2,0.0005711874707053
209
+ C1C=CC2=C(C=1)C4=C(N2)C=CC=C4OCC(O)CNCCOC3=C(OC)C=CC=C3,0.0010258952695256
210
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211
+ O=C3N1/C(=C(/C)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccc(O)cc2)C(O)=O,0.0459563528025725
212
+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)[C@H](O)c2ccccc2)CSc4nnnn4C)C(O)=O,0.2162149446385960
213
+ [Na+].O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)[C@H](OC=O)c2ccccc2)CSc4nnnn4C)C([O-])=O,0.1951240071602710
214
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215
+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cn2cnnn2)CSc4nnc(C)s4)C(O)=O,0.1467523635931280
216
+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OCC(O)=O)\c2csc(N)n2)C=C)C(O)=O,0.0293307128289451
217
+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)CSc4nnnn4C)C(O)=O,0.1303858749443470
218
+ O=C2N1/C(=C(\CS[C@@H]1[C@]2(OC)NC(=O)CSCC#N)CSc3nnnn3C)C(O)=O,0.2120736138052120
219
+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)CSc4nc(C)c(CC(O)=O)s4)C(O)=O,0.0569553223979114
220
+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)[C@H](O)c2ccccc2)CSc4nnnn4CS(O)(=O)=O)C(O)=O,0.0307796700537328
221
+ O=C4N1/C(=C(\CS[C@@H]1[C@@H]4NC(=O)[C@H](NC(=O)N2CCN(CC)C(=O)C2=O)c3ccc(O)cc3)CSc5nnnn5C)C(O)=O,0.3097570145172890
222
+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2ccccc2CN)CSc4nnnn4CC(O)=O)C(O)=O,0.0640934290492669
223
+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2csc(N)n2)COC(C)=O)C(O)=O,0.4391112143120050
224
+ O=C1[C@](NC(C3S\C(S3)=C(C(O)=O)/C(N)=O)=O)(OC)[C@]2([H])N1C(C(O)=O)=C(CSC4=NN=NN4C)CS2,0.1158752617920970
225
+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cc2csc(N)n2)CSc4nnnn4CCN(C)C)C(O)=O,0.1902485734591220
226
+ O=C1[C@](NC(CC3=CC=CS3)=O)(OC)[C@]2([H])N1C(C(O)=O)=C(COC(N)=O)CS2,0.4678887046239190
227
+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)COC)C(O)=O,0.0233942546237224
228
+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2csc(N)n2)COC)C(=O)OC(C)OC(=O)OC(C)C,0.0179340935691246
229
+ N/31[C@@H]([C@@H](C1=O)NC([C@H](N)c2ccc(cc2)O)=O)SCC(=C\3C(=O)O)\C=C/C,0.0428836771782520
230
+ O=C1N(C(C(O)=O)=C(OC)CS2)[C@@]2([H])[C@@]([H])1NC([C@H](N)C3=CCC=CC3)=O,0.0911319674083623
231
+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(c2ccccc2)S(O)(=O)=O)C[n+]4ccc(cc4)C(N)=O)C([O-])=O,0.1877771355799740
232
+ O=C1[C@@H](NC(/C(C4=CSC(N)=N4)=N/OC(C)(C)C(O)=O)=O)[C@]2([H])N1C(C([O-])=O)=C(C[N+]3=CC=CC=C3)CS2,0.2433330049862410
233
+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)Cn2cnnn2)CSc4nncs4)C(O)=O,0.1514255180103510
234
+ O=C3N1/C(=C\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)/c2csc(N)n2)C(O)=O,0.2608222860749950
235
+ N1\2C(=O)[C@H]([C@H]1SC/C(=C/2C(=O)O)CS/C3=N/C(C(=N/N3C)\O)=O)NC(C(\c4nc(N)sc4)=N/OC)=O,0.1202712135700840
236
+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2ccco2)COC(N)=O)C(O)=O,0.0393510424020442
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+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2ccco2)COC(N)=O)C(=O)OC(C)OC(C)=O,0.0327146618573371
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+ O=C3N1/C(=C(\CS[C@@H]1[C@@H]3NC(=O)C(=N\OC)\c2ccco2)COC(N)=O)C(=O)OC(C)OC(=O)C(C)(C)OC,0.0293727792991627
239
+ C3(S(N)(=O)=O)=CC=C(N2N=C(C(F)(F)F)C=C2C1=CC=C(C)C=C1)C=C3,0.0174894761600347
240
+ C1(=C(C=CC(=C1)NC(N(CC)CC)=O)OCC(CNC(C)(C)C)O)C(C)=O,0.0175758316767607
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+ O=C2N1/C(=C(\CS[C@@H]1[C@@H]2NC(=O)CC#N)COC(C)=O)C(O)=O,0.2947037434625130
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+ O=C3N1/C(=C(/C)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccccc2)C(O)=O,0.1920038430706250
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+ O=C1N(C(C(O)=O)=C(COC(C)=O)CS2)[C@@]2([H])[C@@]([H])1NC([C@H](N)C3=CC=CC=C3)=O,0.0821360381955763
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1159
+ C(Br)(Br)(Br)CO,0.3536610389528630
1160
+ C1(S(=O)(=O)N)=C(Cl)C=C2C(=C1)S(=O)(=O)NC(C(Cl)Cl)N2,0.0001752239069929
1161
+ C(C(Cl)(Cl)Cl)OP(O)(=O)O,0.1451717187652730
1162
+ C2=CC=C(C(O)(CC[N+](CC)(CC)CC)C1CCCCC1)C=C2.[Cl-],0.0094075864811457
1163
+ NCCNCCNCCN,0.2277173760666990
1164
+ C3=C(F)C=CC(C(=O)CCCN2CCC(O)(C1=CC(C(F)(F)F)=CC=C1)CC2)=C3,0.0003248520624685
1165
+ C1=CC=C2C(=C1)N(CCCN(C)C)C3=C(S2)C=CC(C(F)(F)F)=C3,0.0070938675099862
1166
+ C3CC(C(O)(CCN1CCCCC1)C2=CC=CC=C2)CCC3,0.0008292802537359
1167
+ [C@@]153[C@@H](\C(O)=C(/C[C@@]1([C@H]2CC[C@]4([C@H]([C@@H]2CC3)CC[C@@H]4O)C)C)C#N)O5,0.0242841281852277
1168
+ C2(OC)=C(OC)C(OC)=CC(C(=O)OCC(CC)(N(C)C)C1=CC=CC=C1)=C2,0.0258084923153666
1169
+ C1=CC=C2C(=C1)N(CC(C)CN(C)C)C3=C(S2)C=CC=C3,0.0055956581445575
1170
+ CC1(C(=O)N(C)C(=O)O1)C,0.2794427910745970
1171
+ [O-]S(=O)(=O)CC12CCC(CC1=O)C2(C)C.O=C5N(Cc1ccccc1)C3C[S+]2CCCC2C3N5Cc4ccccc4,0.0001117626596765
1172
+ C2=C(OCCN(C)C)C=CC(CNC(=O)C1=CC(OC)=C(OC)C(OC)=C1)=C2,0.0429905547949116
1173
+ C2(OC)=C(OC)C=C(CC1=C(N)N=C(N)N=C1)C=C2OC,0.0183591975273984
1174
+ C2OCCN(C(=O)C1=CC(OC)=C(OC)C(OC)=C1)C2,0.1777434235288780
1175
+ C2=C(CNC1=CC(OC)=C(OC)C(OC)=C1)C(C)=C3C(=C2)N=C(N)N=C3N,0.0033024954250964
1176
+ N1(CC(C)CN(C)C)C3=C(CCC2=C1C=CC=C2)C=CC=C3,0.0113098412872651
1177
+ C1(=O)C=C(C)C2=C(O1)C(C)=C3C(=C2)C=C(C)O3,0.0007316754298308
1178
+ C2=CC=CC(CN(CCN(C)C)C1=NC=CC=C1)=C2,0.0391607015780666
1179
+ C3=CC=NC(C(=CCN1CCCC1)C2=CC=C(C)C=C2)=C3,0.0005998748524559
1180
+ C1(C)=C(O)C(C)=C4C(=C1C)OC(C)(COC3=CC=C(CC2SC(=O)NC2=O)C=C3)CC4,0.0226480098401073
1181
+ OCCN(CCO)CCO,0.0670294299415101
1182
+ [C@@]14(C[C@@H]([C@@H]([C@@H](C)[C@@H]([C@H](C(O[C@@H]([C@@H]([C@H](OC(=O)C)[C@H](C1=O)C)C)C)=O)C)O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)OC(=O)C)OC)O[C@@H]3O[C@@H](C[C@@H]([C@H]3OC(=O)C)N(C)C)C)C)OC4,0.0409106790877877
1183
+ O=[N+]([O-])OCCN(CCO[N+]([O-])=O)CCO[N+]([O-])=O,0.0009395424491613
1184
+ NC(CO)(CO)CO,2.4765757213026800
1185
+ [Cl-].OC(c1ccccc1)(c2ccccc2)C(=O)O[C@@H]3C[C@@H]5CC[C@H](C3)[N+]45CCCC4,0.0004673294644685
1186
+ C2(C(=O)NC1CNCCC1)=CC(OC)=C(OC)C(OC)=C2,0.0169868010517412
1187
+ O=C(O)[C@@H](N)CC1=CNC2=C1C=CC=C2,0.4896555371227450
1188
+ [Cl-].[Cl-].Oc7ccc1cc7Oc6cc5c(CC[NH+](C)[C@H]5Cc4ccc(Oc3c2c(CC[N+](C)(C)[C@@H]2C1)cc(OC)c3O)cc4)cc6OC,0.0009785149511363
1189
+ CCCCNC(=O)OCC(C)(COC(N)=O)CCC,0.1822446076918740
1190
+ [Na+].Ic1c(NC(=O)CCC)c(I)cc(I)c1CC(CC)C([O-])=O,0.0754143763571948
1191
+ Oc1ccc(C[C@H](N)C(O)=O)cc1,0.5519112853384660
1192
+ [C@@]43([C@H]([C@H]2[C@@H]([C@@]1([C@@H](C[C@@H](CC1)O)C[C@@H]2O)C)CC3)CC[C@@H]4[C@@H](CCC(=O)O)C)C,0.0254730342459472
1193
+ CC(C)[C@H](N)C(=O)OCCOCn2cnc1c2\N=C(\N)NC1=O,0.1541612594604910
1194
+ C(=O)(O)C(CCC)CCC,0.2891588321034260
1195
+ CCCC(C(N)=O)CCC,0.2324985819681080
1196
+ OC(=O)[C@@H](C(C)C)N(Cc1ccc(cc1)c2ccccc2C\3=N\N=N/N/3)C(=O)CCCC,0.0122382787827555
1197
+ [C@@]54([C@H]([C@H]3[C@@H]([C@]2(CC(N1CCCCC1)[C@H](C[C@@H]2CC3)OC(=O)C)C)CC4)CC(C5OC(=O)C)[N+]6(C)CCCCC6)C.[Br-],0.0001568058325748
1198
+ C(C1(O)CCCCC1)(C2C=CC(OC)=CC=2)CN(C)C,0.0225304971006314
1199
+ C1(=O)C(CC)(C(C)=CCC)C(=O)NC(=O)N1,0.0148490785143466
1200
+ O[C@@H]([C@](O)(C(N)=O)[C@@]([H])3N(C)C5=C4C=C([C@@]6([C@](OC)=O)C[C@H](C9)C[C@](CC)(O)CN9CCC7=C6NC8=C7C=CC=C8)C(OC)=C5)[C@]1(CC)C=CCN2[C@@]([H])1[C@]34CC2,0.0001432501143017
1201
+ n\24c1c(CCN3[C@H]1[C@](/C=C/2C(=O)OCC)(CCC3)CC)c5c4cccc5,0.0014267206050756
1202
+ C1(/NC(C(NC(C(NC(C(CNC(C(NC1=O)[C@@H]2NC(=N)N[C@H](C2)O)=O)NC(CC(CCCN)N)=O)=O)CO)=O)CO)=O)=C/NC(=O)N,0.0972742756267621
1203
+ C1=CC=C3C(=C1)OC(=O)C(C(CC(C)=O)C2=CC=CC=C2)=C3O,0.0005416311660411
1204
+ OC(=O)c1cccnc1.OCCN(C)CC(O)Cn2cnc1N(C)C(=O)N(C)C(=O)c12,0.0575445059567080
1205
+ C2(S(N)(=O)=O)=C(Cl)C=C(O)C(C(=O)NC1=C(C)C=CC=C1C)=C2,0.0018798867896663
1206
+ C1([C@@H]([C@H]([C@@H](CO1)O)O)O)O,2.7775946030737400
1207
+ C5=CC=CC(C)=C5S(=O)(=O)NC(=O)C4=CC=C(CC1=CN(C)C3=C1C=C(NC(=O)OC2CCCC2)C=C3)C(OC)=C4,0.0011586394147728
1208
+ N\1(C(\N=C(/C=C/1)N)=O)[C@@H]2O[C@@H](CC2)CO,0.0001775418549005
1209
+ C3=CC(C1=CC=NC2N1N=CC=2C#N)=CC(N(CC)C(=O)C)=C3,0.0016375515460288
1210
+ O[C@@H]([C@@H]1O\C(=C/[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O)[C@H](O)CO,0.0010020769775673
1211
+ Oc1cc(O)cc2CCCCC[C@@H](O)CCC[C@H](C)OC(=O)c12,0.0000015508877281
1212
+ C\C1=C\N(C(=O)NC1=O)[C@H]2C[C@H](/N=[N+]=[N-])[C@@H](CO)O2,0.0374193659438118
1213
+ C1(C(C)N(O)C(=O)N)SC2=C(C=1)C=CC=C2,0.1692833785982980
1214
+ C1=CC=C5C(=C1)SN=C5N4CCN(CCC2=C(Cl)C=C3C(=C2)CC(=O)N3)CC4,0.0064658986567495
1215
+ C2=C(Cl)C=CC(C(=O)C1N(C)C(CC(O)=O)=CC=1C)=C2,0.0342783227040825
1216
+ O=C1C(C(O)=C(C[C@](/C(C)=N/NC(C6=CC=CC=C6)=O)(O)C5)C([C@H]5O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)=C3O)=C3C(C2=C1C=CC=C2OC)=O.Cl,0.0102621736134008
1217
+ C1(Cl)=CC=C2C(=C1)C(OCCN(C)C)=CC3=C(S2)C=CC=C3,0.0225999173988086