lazar 0.9.3 → 1.0.0

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Files changed (88) hide show
  1. checksums.yaml +4 -4
  2. data/.gitignore +1 -4
  3. data/README.md +5 -15
  4. data/VERSION +1 -1
  5. data/ext/lazar/extconf.rb +1 -1
  6. data/ext/lazar/rinstall.R +9 -7
  7. data/java/CdkDescriptorInfo.class +0 -0
  8. data/java/CdkDescriptorInfo.java +3 -2
  9. data/java/CdkDescriptors.class +0 -0
  10. data/java/CdkDescriptors.java +28 -28
  11. data/java/Rakefile +3 -3
  12. data/java/{cdk-1.4.19.jar → cdk-2.0-SNAPSHOT.jar} +0 -0
  13. data/lazar.gemspec +6 -7
  14. data/lib/algorithm.rb +2 -11
  15. data/lib/caret.rb +96 -0
  16. data/lib/classification.rb +14 -22
  17. data/lib/compound.rb +21 -87
  18. data/lib/crossvalidation.rb +80 -279
  19. data/lib/dataset.rb +105 -174
  20. data/lib/feature.rb +11 -18
  21. data/lib/feature_selection.rb +42 -0
  22. data/lib/import.rb +122 -0
  23. data/lib/lazar.rb +14 -4
  24. data/lib/leave-one-out-validation.rb +46 -192
  25. data/lib/model.rb +319 -128
  26. data/lib/nanoparticle.rb +98 -0
  27. data/lib/opentox.rb +7 -4
  28. data/lib/overwrite.rb +24 -3
  29. data/lib/physchem.rb +11 -10
  30. data/lib/regression.rb +7 -137
  31. data/lib/rest-client-wrapper.rb +0 -6
  32. data/lib/similarity.rb +65 -0
  33. data/lib/substance.rb +8 -0
  34. data/lib/train-test-validation.rb +69 -0
  35. data/lib/validation-statistics.rb +223 -0
  36. data/lib/validation.rb +17 -100
  37. data/scripts/mg2mmol.rb +17 -0
  38. data/scripts/mirror-enm2test.rb +4 -0
  39. data/scripts/mmol2-log10.rb +32 -0
  40. data/test/compound.rb +4 -94
  41. data/test/data/EPAFHM.medi_log10.csv +92 -0
  42. data/test/data/EPAFHM.mini_log10.csv +16 -0
  43. data/test/data/EPAFHM_log10.csv +581 -0
  44. data/test/data/loael_log10.csv +568 -0
  45. data/test/dataset.rb +195 -133
  46. data/test/descriptor.rb +27 -18
  47. data/test/error.rb +2 -2
  48. data/test/experiment.rb +4 -4
  49. data/test/feature.rb +2 -3
  50. data/test/gridfs.rb +10 -0
  51. data/test/model-classification.rb +106 -0
  52. data/test/model-nanoparticle.rb +128 -0
  53. data/test/model-regression.rb +171 -0
  54. data/test/model-validation.rb +19 -0
  55. data/test/nanomaterial-model-validation.rb +55 -0
  56. data/test/setup.rb +8 -4
  57. data/test/validation-classification.rb +67 -0
  58. data/test/validation-nanoparticle.rb +133 -0
  59. data/test/validation-regression.rb +92 -0
  60. metadata +50 -121
  61. data/test/classification.rb +0 -41
  62. data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +0 -13553
  63. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_mouse_TD50.csv +0 -436
  64. data/test/data/CPDBAS_v5d_cleaned/CPDBAS_v5d_20Nov2008_rat_TD50.csv +0 -568
  65. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Hamster.csv +0 -87
  66. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mouse.csv +0 -978
  67. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall.csv +0 -1120
  68. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_MultiCellCall_no_duplicates.csv +0 -1113
  69. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity.csv +0 -850
  70. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Mutagenicity_no_duplicates.csv +0 -829
  71. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_Rat.csv +0 -1198
  72. data/test/data/CPDBAS_v5d_cleaned/DSSTox_Carcinogenic_Potency_DBS_SingleCellCall.csv +0 -1505
  73. data/test/data/EPA_v4b_Fathead_Minnow_Acute_Toxicity_LC50_mmol.csv +0 -581
  74. data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv +0 -1217
  75. data/test/data/LOAEL_log_mg_corrected_smiles.csv +0 -568
  76. data/test/data/LOAEL_log_mmol_corrected_smiles.csv +0 -568
  77. data/test/data/boiling_points.ext.sdf +0 -11460
  78. data/test/data/cpdb_100.csv +0 -101
  79. data/test/data/hamster_carcinogenicity.ntriples +0 -618
  80. data/test/data/hamster_carcinogenicity.sdf +0 -2805
  81. data/test/data/hamster_carcinogenicity.xls +0 -0
  82. data/test/data/hamster_carcinogenicity.yaml +0 -352
  83. data/test/dataset-long.rb +0 -114
  84. data/test/lazar-long.rb +0 -92
  85. data/test/lazar-physchem-short.rb +0 -31
  86. data/test/prediction_models.rb +0 -20
  87. data/test/regression.rb +0 -43
  88. data/test/validation.rb +0 -108
data/test/data/FDA_v3b_Maximum_Recommended_Daily_Dose_mmol.csv DELETED
@@ -1,1217 +0,0 @@
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- C2CCCCCC2(CC1=CC=CC=C1)OCCCN(C)C,0.0345476199902755
109
- 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
- F[C@]1([C@](C)2C=C3)[C@@H](O)C[C@@]([C@]([C@@](COC(CC)=O)=O)(OC(CC)=O)[C@H]4C)(C)[C@](C4)([H])[C@@]([H])1CCC2=CC3=O,0.0002972724755705
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
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