lazar 0.9.3 → 1.0.0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (88) hide show
  1. checksums.yaml +4 -4
  2. data/.gitignore +1 -4
  3. data/README.md +5 -15
  4. data/VERSION +1 -1
  5. data/ext/lazar/extconf.rb +1 -1
  6. data/ext/lazar/rinstall.R +9 -7
  7. data/java/CdkDescriptorInfo.class +0 -0
  8. data/java/CdkDescriptorInfo.java +3 -2
  9. data/java/CdkDescriptors.class +0 -0
  10. data/java/CdkDescriptors.java +28 -28
  11. data/java/Rakefile +3 -3
  12. data/java/{cdk-1.4.19.jar → cdk-2.0-SNAPSHOT.jar} +0 -0
  13. data/lazar.gemspec +6 -7
  14. data/lib/algorithm.rb +2 -11
  15. data/lib/caret.rb +96 -0
  16. data/lib/classification.rb +14 -22
  17. data/lib/compound.rb +21 -87
  18. data/lib/crossvalidation.rb +80 -279
  19. data/lib/dataset.rb +105 -174
  20. data/lib/feature.rb +11 -18
  21. data/lib/feature_selection.rb +42 -0
  22. data/lib/import.rb +122 -0
  23. data/lib/lazar.rb +14 -4
  24. data/lib/leave-one-out-validation.rb +46 -192
  25. data/lib/model.rb +319 -128
  26. data/lib/nanoparticle.rb +98 -0
  27. data/lib/opentox.rb +7 -4
  28. data/lib/overwrite.rb +24 -3
  29. data/lib/physchem.rb +11 -10
  30. data/lib/regression.rb +7 -137
  31. data/lib/rest-client-wrapper.rb +0 -6
  32. data/lib/similarity.rb +65 -0
  33. data/lib/substance.rb +8 -0
  34. data/lib/train-test-validation.rb +69 -0
  35. data/lib/validation-statistics.rb +223 -0
  36. data/lib/validation.rb +17 -100
  37. data/scripts/mg2mmol.rb +17 -0
  38. data/scripts/mirror-enm2test.rb +4 -0
  39. data/scripts/mmol2-log10.rb +32 -0
  40. data/test/compound.rb +4 -94
  41. data/test/data/EPAFHM.medi_log10.csv +92 -0
  42. data/test/data/EPAFHM.mini_log10.csv +16 -0
  43. data/test/data/EPAFHM_log10.csv +581 -0
  44. data/test/data/loael_log10.csv +568 -0
  45. data/test/dataset.rb +195 -133
  46. data/test/descriptor.rb +27 -18
  47. data/test/error.rb +2 -2
  48. data/test/experiment.rb +4 -4
  49. data/test/feature.rb +2 -3
  50. data/test/gridfs.rb +10 -0
  51. data/test/model-classification.rb +106 -0
  52. data/test/model-nanoparticle.rb +128 -0
  53. data/test/model-regression.rb +171 -0
  54. data/test/model-validation.rb +19 -0
  55. data/test/nanomaterial-model-validation.rb +55 -0
  56. data/test/setup.rb +8 -4
  57. data/test/validation-classification.rb +67 -0
  58. data/test/validation-nanoparticle.rb +133 -0
  59. data/test/validation-regression.rb +92 -0
  60. metadata +50 -121
  61. data/test/classification.rb +0 -41
  62. data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +0 -13553
  63. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +0 -436
  64. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +0 -568
  65. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +0 -87
  66. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +0 -978
  67. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +0 -1120
  68. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +0 -1113
  69. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +0 -850
  70. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +0 -829
  71. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +0 -1198
  72. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +0 -1505
  73. data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +0 -581
  74. data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +0 -1217
  75. data/test/data/LOAEL_log_mg_corrected_smiles.csv +0 -568
  76. data/test/data/LOAEL_log_mmol_corrected_smiles.csv +0 -568
  77. data/test/data/boiling_points.ext.sdf +0 -11460
  78. data/test/data/cpdb_100.csv +0 -101
  79. data/test/data/hamster_carcinogenicity.ntriples +0 -618
  80. data/test/data/hamster_carcinogenicity.sdf +0 -2805
  81. data/test/data/hamster_carcinogenicity.xls +0 -0
  82. data/test/data/hamster_carcinogenicity.yaml +0 -352
  83. data/test/dataset-long.rb +0 -114
  84. data/test/lazar-long.rb +0 -92
  85. data/test/lazar-physchem-short.rb +0 -31
  86. data/test/prediction_models.rb +0 -20
  87. data/test/regression.rb +0 -43
  88. data/test/validation.rb +0 -108
data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv DELETED
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- CCOC(=O)[C@H](CCc1ccccc1)N[C@H]3CCc2ccccc2N(CC(O)=O)C3=O,0.0031331751134869
108
- C2CCCCCC2(CC1=CC=CC=C1)OCCCN(C)C,0.0345476199902755
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- C1(S(N)(=O)=O)=C(C(F)(F)F)C=C3C(=C1)S(=O)(=O)NC(CC2=CC=CC=C2)N3,0.0007901957455246
110
- [O-][N+](=O)c1cccc(c1)[C@@H]/2C(\C(=O)OC)=C(\C)NC(\C)=C\2C(=O)O[C@@H]4CCCN(Cc3ccccc3)C4,0.0002630734447256
111
- C2(OC(C)=O)=CC=CC=C2C(=O)OC1=CC=C(NC(C)=O)C=C1,0.4245068778093660
112
- C1=C(C(C)C(O)=O)C=C3C(=C1)OC(C2=CC=C(Cl)C=C2)=N3,0.0331428305528377
113
- C1(O)=C(O)C=CC(CNNC(=O)C(N)CO)=C1O,0.0129449485933933
114
- C1=CC=C3C(=C1)OC(CC)=C3C(=O)C2=CC(Br)=C(O)C(Br)=C2,0.0117901342891579
115
- 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
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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
145
- 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
154
- C1=C(Br)SC3=C1C(C2=CC=CC=C2Cl)=NCC4N3C(C)=NN=4,0.0000105921251994
155
- OCC1=C(C(=C(C(=C1)/N=N/C2=C3C=CC=CC3=C(C=C2)S(=O)(=O)[O-])O)/N=N/C4=C5C=CC=CC5=C(C=C4)S(=O)(=O)[O-])O.[Na+].[Na+],0.0022986387124411
156
- C4=C(Cl)C=CC(C(C1=CC=CC=C1)N3CCN(CC2=CC=C(C(C)(C)C)C=C2)CC3)=C4,0.0057732984576841
157
- C2CCCC(C1=C(Cl)C=C(C(=O)CCC(O)=O)C=C1)C2,0.0678487594159660
158
- O=[C@](CO)[C@]([C@H]2C1)(O[C@@](CCC)([H])O2)[C@](C[C@@H]3O)(C)[C@@]1([C@@]([C@@]([C@](C)4C=C5)3[H])(CCC4=CC5=O)[H])[H],0.0000100571375482
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
- CC(C)(C)[C@@](C)(O)[C@H]7C[C@]53CC[C@]7(OC)[C@@H]1Oc6c2c(C[C@H]5N(CC[C@@]123)CC4CC4)ccc6O,0.0011397652904646
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
- O=C(O[C@@H]2C[C@@H](CC3)[N@@+](CCC4=CC=C(OCCCC)C=C4)(C)[C@H]3C2)[C@H](CO)C1=CC=CC=C1.[Br-],0.0009148541576096
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
- O[C@@H]1C/C(C(=C)CC1)=C/C=C3\CCC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)(C)O,0.0000083117622718
184
- O[C@@H]3C\C(=C\C=C2/CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)CCCC(C)(C)O)C(=C)[C@@H](O)C3,0.0000001200087002
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
- CCC(C)C(C(=O)NC(N)=O)CC,0.0358118075019240
191
- C2=CC=CC=C2C1(C(=O)OCCN(CC)CC)CCCC1,0.0172763800648818
192
- NC(=O)OCC[N+](C)(C)C.[Cl-],0.0003651823037145
193
- C1=CC=C2C(=C1)N(C(N)=O)C3=C(C=C2)C=CC=C3,0.1130069759587180
194
- [Na+].NC(=O)N\N=C1/C=C\2/CC(N(C)C/2=C\C1=O)S([O-])(=O)=O,0.0093088804764881
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
201
- O=C(O)CCC/C=C\C[C@@H]1[C@H]([C@H](O)C[C@@H]1O)/C=C/[C@@](CCCCC)(C)O,0.0005427297362762
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
- CC(=O)[C@@]4(O)C[C@H](O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)c5c(O)c3C(=O)c2c(O)cccc2C(=O)c3c(O)c5C4,0.0013164729244363
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
- O=C3N1/C(=C(/Cl)CS[C@@H]1[C@@H]3NC(=O)[C@H](N)c2ccccc2)C(O)=O,0.0679703636164322
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
- [H][C@]1(NC([C@H](N)C4=CC=C(O)C=C4)=O)[C@]2([H])N(C(C(O)=O)=C(CSC3=CNN=N3)CS2)C1=O,0.0361078957546455
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
237
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1025
- O=C(N(CC)C)OC1=CC([C@H](C)N(C)C)=CC=C1,0.0007989240729724
1026
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1027
- [Br-].C=CC[N+]1(CCCC1)[C@H]6C[C@@H]5[C@](C)(CC[C@H]2[C@H]5CC[C@H]3C[C@H](O)[C@H](C[C@]23C)N4CCOCC4)[C@H]6OC(C)=O,0.0019682513834921
1028
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1029
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1030
- O=C3NC(=O)SC3Cc2ccc(OCCN(C)c1ccccn1)cc2.OC(=O)/C=C\C(O)=O,0.0002808876522886
1031
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1032
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1033
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1034
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1035
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1036
- C#CCN(C)[C@H](C)CC1=CC=CC=C1,0.0008917092293187
1037
- c12C(c7c([C@H](c1cc(cc2O)C(=O)O)[C@H]4c3c(c(O)cc(c3)C(=O)O)C(c5c4cccc5O[C@H]6[C@@H]([C@H]([C@H](O)[C@H](O6)CO)O)O)=O)cccc7O[C@H]8[C@@H]([C@H]([C@H](O)[C@H](O8)CO)O)O)=O,0.0193569523079004
1038
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1039
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1040
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1041
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1042
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1043
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1044
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1045
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1046
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1047
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1048
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1049
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1050
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1051
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1052
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1053
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1054
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1055
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1056
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1057
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1058
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1059
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1060
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1061
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1062
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1063
- C(O)(=O)CCC(O)=O,0.8468260957929680
1064
- C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-],0.0030445191735514
1065
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1066
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1067
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1068
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1069
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1070
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1071
- C2=C(N)C=CC(S(=O)(=O)NC(=N)NC1OC(C)=C(C)N=1)=C2,0.1293058024039240
1072
- O=S(=O)(Nc1ccc(OC)nn1)c2ccc(N)cc2,0.0891892051950357
1073
- N(S(=O)(=O)C1=CC=C(N)C=C1)C2=NC(C)=CC=N2,0.2523613187532310
1074
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1075
- O=S(=O)(C1=CC=C(C=C1)N)NC2=NC(=CC(=N2)C)C,0.1796427408883410
1076
- N(S(=O)(=O)C1=CC=C(N)C=C1)C2=NN=C(C)S2,0.2467342849311200
1077
- C2=C(N)C=CC(S(=O)(=O)NC1=CC(OC)=NC(C)=N1)=C2,0.1131384832702500
1078
- C2=C(N)C=CC(S(=O)(=O)NC1OC(C)=C(C)N=1)=C2,0.1245771578166630
1079
- C4=CC=C(N3C(=O)C(CCS(=O)C1=CC=CC=C1)C(=O)N3C2=CC=CC=C2)C=C4,0.0328816027432651
1080
- C2=C(N)C=CC(S(=O)(=O)NC1ON=C(C)C=1C)=C2,0.2495284398823510
1081
- C2=C(N)C=CC(S(=O)(=O)N(C1ON=C(C)C=1C)C(=O)C)=C2,0.2156197256812790
1082
- [Na+].[Na+].[O-]S(=O)(=O)c1cc(ccc1O)C3(OC(=O)c2c(Br)c(Br)c(Br)c(Br)c23)c4ccc(O)c(c4)S([O-])(=O)=O,0.0059666080451404
1083
- O=S(C1=CC=C(N)C=C1)(NC2=C(OC)N=NC(OC)=C2)=O,0.1611193281968490
1084
- [Na+].[Na+].[O-]S(=O)CNc1ccc(cc1)S(=O)(=O)c2ccc(NCS([O-])=O)cc2,0.0111496318503059
1085
- C3=C(S(C)=O)C=CC(C=C1C(C)=C(CC(O)=O)C2=C1C=CC(F)=C2)=C3,0.0187143713301497
1086
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1087
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1088
- C2(C(=O)NCC1CCCN1CC)=CC(S(=O)(=O)CC)=CC=C2OC,0.0564231651623969
1089
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1090
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1091
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1092
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1093
- C(O)(=O)C(O)C(O)C(O)=O,0.1998842803273090
1094
- O=C([O-])C(NN1C2=CC=C(S(=O)([O-])=O)C=C2)=C(/N=N/C3=CC=C(S(=O)([O-])=O)C=C3)C1=O.[Na+].[Na+].[Na+],0.0140353923940150
1095
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1096
- O=C1\C=C/NC(=O)N1.F\C1=C\N(C(=O)NC1=O)C2CCCO2,0.0640504567567453
1097
- C1=CC=C6C(=C1)N=C(C2=CC5=C(C(C)=C2)N=C(CCC)N5CC4=CC=C(C3=CC=CC=C3C(O)=O)C=C4)N6C,0.0025844467991626
1098
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1099
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1100
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1101
- C1=CC=C2C(=C1)C(CN(C)CC=CC#CC(C)(C)C)=CC=C2,0.0926466364638632
1102
- CC(C)(C)NCC(O)C1=CC(O)=CC(=C1)O,0.0011097094248065
1103
- C4=CC=CC(C(O)(C1=CC=CC=C1)C3CCN(CCCC(O)C2=CC=C(C(C)(C)C)C=C2)CC3)=C4,0.0042402217941294
1104
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1105
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1106
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1107
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1108
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1109
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1110
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1111
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1112
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1113
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1114
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1115
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1116
- C1=CC=C3C(=C1)N(CCCN2CCN(C)CC2)C4=C(S3)C=CC(S(=O)(=O)N(C)C)=C4,0.0014934088501155
1117
- C1=CC=C3C(=C1)N(CCC2CCCCN2C)C4=C(S3)C=CC(SC)=C4,0.0358902152317318
1118
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1119
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1120
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1121
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1122
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1123
- C2(I)=C(O)C(I)=CC(OC1=C(I)C=C(CC(N)C(O)=O)C=C1I)=C2,0.0000064360830915
1124
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1125
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1126
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1127
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1128
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1129
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1130
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1131
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1132
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1133
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1134
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1135
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1136
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1137
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1138
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1139
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1140
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1141
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1142
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1143
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1144
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1145
- O=S(=O)(C1=CC=C(C=C1)C)NC(=O)NCCCC,0.1231746205537380
1146
- C2(O)=C(O)C=C(C(=O)C1=CC=C(C)C=C1)C=C2N(=O)=O,0.0121870508083638
1147
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1148
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1149
- [C@]32([C@H]([C@@H]1OC(C)(C)O[C@@H]1CO2)OC(O3)(C)C)COS(=O)(=O)N,0.0196545258862777
1150
- CN(C)CCOc1ccc(cc1)/C(c2ccccc2)=C(/CCCl)c3ccccc3,0.0082027862771179
1151
- C2=CC=C(C)C=C2NC1=C(S(=O)(=O)NC(=O)NC(C)C)C=NC=C1,0.0095574306871018
1152
- [C@@]1([C@@H](CN(C)C)CCCC1)(c2cc(OC)ccc2)O,0.0253250875557000
1153
- O=[C@](O)[C@H]2N(C([C@H](C)N[C@H]([C@@](OCC)=O)CCC3=CC=CC=C3)=O)[C@@]1([H])CCCC[C@@]([H])1C2,0.0012379883771241
1154
- C2=CC=CC(NC(=O)C=CC1=CC=C(OC)C(OC)=C1)=C2C(O)=O,0.0152750449025220
1155
- [C@H]1(C[C@H]1N)c2ccccc2,0.0075080520103785
1156
- COc1cc(cc(OC)c1OC)C[C@@H]2NCCc3cc(O)c(O)cc23,0.0008685842961928
1157
- NC1=C2C(=NC(=N1)N)N=C(C(=N2)C3=CC=CC=C3)N,0.0131484080160276
1158
- O[C@@H]2[C@@H](OCc1ccccc1)[C@H](O[C@H]2OCC)C(COCc3ccccc3)OCc4ccccc4,0.0277907409859896
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