D4CMPP2 0.4.0__py3-none-any.whl

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Files changed (103) hide show
  1. D4CMPP2/_Data/AGENTS.md +24 -0
  2. D4CMPP2/_Data/Aqsoldb.csv +9291 -0
  3. D4CMPP2/_Data/BradleyMP.csv +3042 -0
  4. D4CMPP2/_Data/Lipophilicity.csv +1131 -0
  5. D4CMPP2/_Data/README.md +8 -0
  6. D4CMPP2/_Data/__init__.py +26 -0
  7. D4CMPP2/_Data/optical.csv +20237 -0
  8. D4CMPP2/_Data/test.csv +190 -0
  9. D4CMPP2/__init__.py +16 -0
  10. D4CMPP2/__main__.py +5 -0
  11. D4CMPP2/_main.py +500 -0
  12. D4CMPP2/cli.py +7 -0
  13. D4CMPP2/exceptions.py +53 -0
  14. D4CMPP2/grid_search.py +259 -0
  15. D4CMPP2/network_refer.yaml +160 -0
  16. D4CMPP2/networks/AFP_model.py +72 -0
  17. D4CMPP2/networks/AFPwithSolv_model.py +72 -0
  18. D4CMPP2/networks/DMPNN_model.py +90 -0
  19. D4CMPP2/networks/DMPNNwithSolv_model.py +89 -0
  20. D4CMPP2/networks/GAT_model.py +48 -0
  21. D4CMPP2/networks/GATwithSolv_model.py +63 -0
  22. D4CMPP2/networks/GCN_model.py +113 -0
  23. D4CMPP2/networks/GCNwithSolv_model.py +103 -0
  24. D4CMPP2/networks/GC_model.py +122 -0
  25. D4CMPP2/networks/ISATPM_model.py +14 -0
  26. D4CMPP2/networks/ISATPN_model.py +199 -0
  27. D4CMPP2/networks/ISAT_model.py +90 -0
  28. D4CMPP2/networks/MPNN_model.py +56 -0
  29. D4CMPP2/networks/MPNNwithSolv_model.py +72 -0
  30. D4CMPP2/networks/__init__.py +25 -0
  31. D4CMPP2/networks/base.py +250 -0
  32. D4CMPP2/networks/registry.py +187 -0
  33. D4CMPP2/networks/src/AFP.py +118 -0
  34. D4CMPP2/networks/src/BiDropout.py +29 -0
  35. D4CMPP2/networks/src/DMPNN.py +35 -0
  36. D4CMPP2/networks/src/GAT.py +69 -0
  37. D4CMPP2/networks/src/GC.py +85 -0
  38. D4CMPP2/networks/src/GCN.py +71 -0
  39. D4CMPP2/networks/src/ISAT.py +153 -0
  40. D4CMPP2/networks/src/Linear.py +49 -0
  41. D4CMPP2/networks/src/MPNN.py +56 -0
  42. D4CMPP2/networks/src/SolventLayer.py +62 -0
  43. D4CMPP2/networks/src/__init__.py +0 -0
  44. D4CMPP2/networks/src/distGCN.py +21 -0
  45. D4CMPP2/networks/src/pyg_hetero.py +24 -0
  46. D4CMPP2/optimize.py +472 -0
  47. D4CMPP2/src/Analyzer/ISAAnalyzer.py +458 -0
  48. D4CMPP2/src/Analyzer/ISAPNAnalyzer.py +366 -0
  49. D4CMPP2/src/Analyzer/ISAwSAnalyzer.py +117 -0
  50. D4CMPP2/src/Analyzer/MolAnalyzer.py +319 -0
  51. D4CMPP2/src/Analyzer/__init__.py +54 -0
  52. D4CMPP2/src/Analyzer/core.py +480 -0
  53. D4CMPP2/src/Analyzer/factory.py +166 -0
  54. D4CMPP2/src/Analyzer/interpretation.py +232 -0
  55. D4CMPP2/src/Analyzer/results.py +101 -0
  56. D4CMPP2/src/DataManager/Dataset/GraphDataset.py +314 -0
  57. D4CMPP2/src/DataManager/Dataset/ISAGraphDataset.py +384 -0
  58. D4CMPP2/src/DataManager/Dataset/__init__.py +0 -0
  59. D4CMPP2/src/DataManager/GraphGenerator/ISAGraphGenerator.py +223 -0
  60. D4CMPP2/src/DataManager/GraphGenerator/MolGraphGenerator.py +73 -0
  61. D4CMPP2/src/DataManager/GraphGenerator/__init__.py +14 -0
  62. D4CMPP2/src/DataManager/ISADataManager.py +67 -0
  63. D4CMPP2/src/DataManager/MolDataManager.py +735 -0
  64. D4CMPP2/src/DataManager/__init__.py +14 -0
  65. D4CMPP2/src/DataManager/contracts.py +179 -0
  66. D4CMPP2/src/NetworkManager/ISANetworkManager.py +12 -0
  67. D4CMPP2/src/NetworkManager/NetworkManager.py +520 -0
  68. D4CMPP2/src/NetworkManager/__init__.py +14 -0
  69. D4CMPP2/src/PostProcessor.py +160 -0
  70. D4CMPP2/src/TrainManager/ISATrainManager.py +26 -0
  71. D4CMPP2/src/TrainManager/TrainManager.py +254 -0
  72. D4CMPP2/src/TrainManager/__init__.py +14 -0
  73. D4CMPP2/src/TrainManager/callbacks.py +119 -0
  74. D4CMPP2/src/__init__.py +0 -0
  75. D4CMPP2/src/utils/PATH.py +246 -0
  76. D4CMPP2/src/utils/__init__.py +0 -0
  77. D4CMPP2/src/utils/argparser.py +56 -0
  78. D4CMPP2/src/utils/checkpointing.py +90 -0
  79. D4CMPP2/src/utils/config_resolution.py +123 -0
  80. D4CMPP2/src/utils/config_validation.py +370 -0
  81. D4CMPP2/src/utils/csv_validation.py +105 -0
  82. D4CMPP2/src/utils/data_quality.py +181 -0
  83. D4CMPP2/src/utils/featureizer.py +202 -0
  84. D4CMPP2/src/utils/functional_group.csv +169 -0
  85. D4CMPP2/src/utils/graph_cache.py +213 -0
  86. D4CMPP2/src/utils/leaderboard.py +212 -0
  87. D4CMPP2/src/utils/metrics.py +31 -0
  88. D4CMPP2/src/utils/module_loader.py +147 -0
  89. D4CMPP2/src/utils/output.py +80 -0
  90. D4CMPP2/src/utils/reproducibility.py +70 -0
  91. D4CMPP2/src/utils/run_manifest.py +175 -0
  92. D4CMPP2/src/utils/scaler.py +40 -0
  93. D4CMPP2/src/utils/sculptor.py +713 -0
  94. D4CMPP2/src/utils/splitting.py +250 -0
  95. D4CMPP2/src/utils/supportfile_saver.py +94 -0
  96. D4CMPP2/src/utils/tools.py +156 -0
  97. D4CMPP2/src/utils/transfer_learning.py +111 -0
  98. d4cmpp2-0.4.0.dist-info/METADATA +420 -0
  99. d4cmpp2-0.4.0.dist-info/RECORD +103 -0
  100. d4cmpp2-0.4.0.dist-info/WHEEL +5 -0
  101. d4cmpp2-0.4.0.dist-info/entry_points.txt +2 -0
  102. d4cmpp2-0.4.0.dist-info/licenses/LICENSE +21 -0
  103. d4cmpp2-0.4.0.dist-info/top_level.txt +1 -0
D4CMPP2/_Data/Lipophilicity.csv ADDED
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+ A-logD7.4-261,Clc1cc(Cl)ccc1-c1nc(nc(N)c1CN)N,0.4
105
+ A-logD7.4-262,O1C(=O)c2c(N=C1N1CCCC1C(=O)N)cccc2,0.4
106
+ A-logD7.4-265,S1(=O)(=O)N(CCN1Cc1cc2c([nH]cc2CCN(C)C)cc1)Cc1ccc(NC(=O)C)cc1,0.42
107
+ A-logD7.4-269,OC=1C(=O)C=CN(CC=C)C=1CC,0.47
108
+ A-logD7.4-271,O=C1N(c2nc(nc(c2CC1)C)C)Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1,0.49
109
+ A-logD7.4-275,O=C(N[C@H](CCc1ccccc1)C(=O)Nc1cc2c(nccc2)cc1)[C@@H]1N(C[C@@H](N)C1)C(=O)CN,0.5
110
+ A-logD7.4-276,Fc1c2nccc(c2ccc1)-c1c2cc(ccc2n(CC(O)=O)c1C)C,0.5
111
+ A-logD7.4-279,s1c(nnc1NC(=O)C1(CCCC1)C[C@@H](CCC)C(O)=O)CC,0.5
112
+ A-logD7.4-280,O=C(N[C@H](CCc1ccccc1)C(=O)Nc1cc2c(nccc2)cc1)[C@@H]1NC[C@H](C1)CN,0.5
113
+ A-logD7.4-282,S(=O)(=O)(Nc1ccc(cc1)Cc1nc(on1)Cc1cc2c([nH]cc2CCN(C)C)cc1)C,0.5
114
+ A-logD7.4-286,O(C)c1c2nccc(c2ccc1)-c1c2cc(ccc2n(CC(O)=O)c1C)C,0.5
115
+ A-logD7.4-288,Fc1ccc(cc1)CCCNC(=O)C1(CCCC1)C[C@@H](CCOC)C(O)=O,0.5
116
+ A-logD7.4-29,OC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)C(O)=O,-2.73
117
+ A-logD7.4-291,s1c2c(nc1CN1N=C(c3c(cccc3)C1=O)CC(O)=O)cc(cc2)C(F)(F)F,0.55
118
+ A-logD7.4-294,n1ccccc1,0.57
119
+ A-logD7.4-295,OC(C)(C)C=1C=Cn2c(ncc2)C=1,0.6
120
+ A-logD7.4-296,o1nc(nc1[C@H](CCCC1CCCCC1)CC(=O)NO)-c1nccc(c1)C(O)=O,0.6
121
+ A-logD7.4-298,Clc1cccc(C)c1CNC(=O)Nc1ccsc1-c1nc(C(O)=O)c(O)c(O)n1,0.6
122
+ A-logD7.4-299,o1nc(nc1-c1cc2c([nH]cc2CCN)cc1)C1CC1,0.6
123
+ A-logD7.4-300,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)C(CC)c1ccncc1,0.6
124
+ A-logD7.4-301,O1[C@@H]2[C@]34C([C@H](N(CC3)C)Cc3c4c1c(O)cc3)C=C[C@@H]2OC(=O)C,0.61
125
+ A-logD7.4-304,Fc1ncc(cc1-c1ccc(nc1)C#N)[C@@H]1[C@@H]2N([C@@H](C1)CC2)C,0.64
126
+ A-logD7.4-306,OC=1C(=O)C=CN(CC(C)C)C=1C,0.65
127
+ A-logD7.4-308,O=Cc1[nH]c2c(c1)C(N(CC2C)C)C,0.69
128
+ A-logD7.4-309,Oc1cc2n(ncc2cc1)C[C@@H](N)C,0.693
129
+ A-logD7.4-310,OC=1C(=O)C=CN(CCC)C=1CC,0.7
130
+ A-logD7.4-311,OC=1C(=O)C=CN(CCCC)C=1C,0.7
131
+ A-logD7.4-312,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)Cc1cc(ccc1)C(=O)N(OCC)C,0.7
132
+ A-logD7.4-313,[Na+].Fc1ccc(cc1)-c1n(\C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])c(nc1-c1ccc(F)cc1)C(C)C,0.72
133
+ A-logD7.4-315,OC=1C(=O)C=CN(CCCOCC)C=1CC,0.72
134
+ A-logD7.4-317,OC=1C(=O)C=CN(C(C)C)C=1CC,0.73
135
+ A-logD7.4-318,[Na+].Fc1ccc(cc1)-c1n(\C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])c(nc1-c1ccc(F)cc1)C(F)(F)F,0.73
136
+ A-logD7.4-319,[Cl-].Fc1cc2C3c4[n+](C(CC3(c3ccoc3)c3ccoc3)c2cc1)cccc4,0.75
137
+ A-logD7.4-322,O(C)c1ccc(cc1)C[C@H](NC[C@H](O)c1cc(NC=O)c(O)cc1)C,0.79
138
+ A-logD7.4-323,OC(=O)c1cc2n(CC(=O)N(C)C)c(c(c2nc1)C1CCCCC1)-c1ccccc1,0.8
139
+ A-logD7.4-326,n12c(ncc1)C=CC=C2,0.8
140
+ A-logD7.4-327,[Na+].Fc1ccc(cc1)-c1nc(n(\C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])c1C(C)C)-c1ccc(F)cc1,0.83
141
+ A-logD7.4-328,O1[C@@H]2[C@]34C([C@H](N(CC3)C)Cc3c4c1c(OC(=O)C)cc3)C=C[C@@H]2OC(=O)C,0.85
142
+ A-logD7.4-331,[Na+].Fc1cc(C)c(cc1)-c1n(\C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])c(nc1-c1ccc(F)cc1)C(C)C,0.86
143
+ A-logD7.4-332,N(Cc1ccccc1)C,0.86
144
+ A-logD7.4-333,O(C)c1ccc(cc1)C(CN(C)C)C1(O)CCCCC1,0.88
145
+ A-logD7.4-334,O=C1N(c2c(cccc2)C(=NC1NC(=O)Nc1cc(ccc1)C(O)=O)C1CCCCC1)C,0.89
146
+ A-logD7.4-335,O=C1N(c2c(cccc2)C(=N[C@H]1NC(=O)Nc1cc(Nc2nn[nH]n2)ccc1)c1ccccc1)C,0.89
147
+ A-logD7.4-336,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)C(C)c1ccsc1,0.9
148
+ A-logD7.4-338,FC=1c2n(C=CC=1)ccn2,0.9
149
+ A-logD7.4-341,Fc1ncc(cc1-c1ccc(F)nc1)[C@@H]1[C@@H]2N([C@@H](C1)CC2)C,0.96
150
+ A-logD7.4-342,Clc1ccc(cc1)CNc1ccc(cc1)CCC(O)=O,0.98
151
+ A-logD7.4-345,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)Cc1oc(C)c(c1)C,1
152
+ A-logD7.4-347,Clc1ccc(cc1)CCCNC(=O)C1(CCCC1)C[C@@H](CCOC)C(O)=O,1
153
+ A-logD7.4-351,OC=1C(=O)C=CN(C=1C)c1ccccc1,1.01
154
+ A-logD7.4-352,Clc1ccc(OCC(O)COC(=O)CCC(=O)\C=C\OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)cc1,1.04
155
+ A-logD7.4-354,OCCN(CCO)c1nnc(Nn2c(ccc2C)C)cc1,1.06
156
+ A-logD7.4-355,s1c2CCN(CCc2nc1N)CC=C,1.09
157
+ A-logD7.4-356,F[C@H]1C[C@H](N(C1)C(=O)Cc1cc(C)c(NC(=O)Nc2ccccc2C)cc1)COc1ccc(cc1)C(O)=O,1.09
158
+ A-logD7.4-357,Clc1c2n(ncc2ccc1O)C[C@@H](N)C,1.09
159
+ A-logD7.4-359,Fc1ccc(cc1)CNC(=O)\C(=C\c1ccccc1)\C(=O)NO,1.1
160
+ A-logD7.4-36,s1ccnc1-c1nc(C(O)=O)c(O)c(O)n1,-2.12
161
+ A-logD7.4-360,Clc1cc(Cl)ccc1C[C@@H](NC(=O)CCN)C(=O)N1CCN(CC1)c1ccccc1CNCCc1sccc1,1.1
162
+ A-logD7.4-361,O=C(N[C@H](CCc1ccccc1)C(=O)Nc1cc2c(nc1)cccc2)[C@@H]1NC[C@@H](N)C1,1.1
163
+ A-logD7.4-362,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)Cc1ccc(NC(=O)N(C)C)cc1,1.1
164
+ A-logD7.4-363,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)Cc1cc(ccc1)C(OC)=O,1.1
165
+ A-logD7.4-364,FC=1c2n(C=CC=1C(O)(C)C)ccn2,1.1
166
+ A-logD7.4-365,Oc1cc(ccc1)[C@H](N1C[C@H](N(C[C@@H]1C)Cc1ccccc1)C)c1ccc(cc1)CC(O)=O,1.1
167
+ A-logD7.4-366,OC(=O)c1nc2n(CC(=O)N(C)C)c(c(c2cc1)C1CCCCC1)-c1ccccc1,1.1
168
+ A-logD7.4-367,N(CCCC12CCC(c3c1cccc3)c1c2cccc1)C,1.12
169
+ A-logD7.4-369,O=C1N(c2c(cccc2)C(=N[C@H]1NC(=O)Nc1cc(N(C)c2nn[nH]n2)ccc1)c1ccccc1)C,1.14
170
+ A-logD7.4-370,O=[N+]([O-])c1[nH]c2c(c1)C(N(CC2C)C)C,1.14
171
+ A-logD7.4-371,Brc1cc(Cn2nc(cc2C)C(O)=O)c(OCc2ccccc2)cc1,1.15
172
+ A-logD7.4-372,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)Cc1ccc(cc1)C(OC)=O,1.17
173
+ A-logD7.4-373,Clc1ccc(OCC(O)COC(=O)CCC(=O)\C=C\OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)cc1,1.18
174
+ A-logD7.4-374,O1C2(OOC13CCN(CC3)C(=O)c1ccccc1C(O)=O)C1CC3CC2CC(C1)C3,1.2
175
+ A-logD7.4-375,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)Cc1ccsc1,1.2
176
+ A-logD7.4-376,Fc1ccc(cc1)CNC(=O)C(Cc1ccccc1)C(=O)NO,1.2
177
+ A-logD7.4-378,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)Cc1cc(ccc1)C(=O)NCCOC,1.2
178
+ A-logD7.4-379,O1C(=O)c2c(N=C1NC(C)C)cc(NC(=O)C)cc2,1.2
179
+ A-logD7.4-380,O=C1N(c2nc(nc(c2CC1(C)C)C)C)Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1,1.21
180
+ A-logD7.4-381,OC=1C(=O)C=CN(CCCC)C=1CC,1.22
181
+ A-logD7.4-382,S(=O)(=O)(Nc1ccc(cc1)-c1nc(on1)Cc1cc2c([nH]cc2CCN(C)C)cc1)C,1.22
182
+ A-logD7.4-384,OC=1C(=O)C=CN(CCCCC)C=1C,1.24
183
+ A-logD7.4-386,S(=O)(=O)(Nc1ccc(cc1)Cc1nc(on1)-c1cc2c([nH]cc2CCN(C)C)cc1)C,1.25
184
+ A-logD7.4-388,Clc1ncc(cc1-c1cc(F)ncc1)[C@@H]1[C@@H]2N([C@@H](C1)CC2)C,1.26
185
+ A-logD7.4-39,Fc1cc2c(N(C=C(C(O)=O)C2=O)c2ccccc2F)cc1N1CCNCC1,-1.99
186
+ A-logD7.4-390,O=C(Nc1c(cccc1C)C)C1N(CCCC1)C,1.27
187
+ A-logD7.4-393,O1C(=Nc2c(cccc2)C1=O)C,1.3
188
+ A-logD7.4-394,O(C)c1cc2CCN3[C@@H](C[C@H](N)[C@H](C3)c3cc(ccc3)C)c2cc1OC,1.3
189
+ A-logD7.4-395,FC(F)(F)c1c2nccc(c2ccc1)-c1c2cc(ccc2n(CC(O)=O)c1C)C,1.3
190
+ A-logD7.4-396,OC(=O)Cn1c2c(cc(cc2)C)c(-c2c3c(ncc2)c(ccc3)C)c1C,1.3
191
+ A-logD7.4-397,OC(CN(CCO)c1nnc(Nn2c(ccc2C)C)cc1)C,1.3
192
+ A-logD7.4-398,O(C)c1cc(ccc1)[C@H](N1C[C@H](N(C[C@@H]1C)Cc1ccccc1)C)c1cc2c(CCN(C2)C(=O)CC(O)=O)cc1,1.3
193
+ A-logD7.4-399,Clc1c2nccc(c2ccc1)-c1c2cc(ccc2n(CC(O)=O)c1C)C,1.3
194
+ A-logD7.4-400,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)C(C)c1ccc(cc1)C(OC)=O,1.3
195
+ A-logD7.4-401,F[C@H]1C[C@H](N(C1)C(=O)Cc1cc(OC)c(NC(=O)Nc2ccccc2C)cc1)COc1ccc(cc1)C(O)=O,1.31
196
+ A-logD7.4-402,F[C@H]1C[C@H](N(C1)C(=O)Cc1cc(OC)c(NC(=O)Nc2ccccc2OC)cc1)COc1ccc(cc1)C(O)=O,1.31
197
+ A-logD7.4-407,N12CC(N3c4c(CCc5c3cccc5)cccc4)C(CC1)CC2,1.36
198
+ A-logD7.4-409,O=C1N(c2c(cccc2)C(=N[C@H]1NC(=O)Nc1cc(Nc2nn[nH]n2)c(cc1)C)c1ccccc1)C,1.37
199
+ A-logD7.4-412,O=C1N(c2c(cccc2)C(=N[C@H]1NC(=O)Nc1cc2N(CCc2cc1)c1nn[nH]n1)c1ccccc1)C,1.38
200
+ A-logD7.4-417,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)C(C#Cc1ccccc1)C,1.4
201
+ A-logD7.4-419,O(CC(O)CNC(C)C)c1c2c(ccc1)cccc2O,1.4
202
+ A-logD7.4-421,Clc1cc(Cl)ccc1-c1nc(nc(N)c1CN)C,1.4
203
+ A-logD7.4-422,Clc1ccc(cc1)C(N1CCN(CC1)CCOCC(O)=O)c1ccccc1,1.45
204
+ A-logD7.4-423,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)Cc1sccc1C,1.4
205
+ A-logD7.4-424,O=C1N(c2nc(nc(c2CC1)C(C)C)C)Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1,1.41
206
+ A-logD7.4-425,Clc1ncc(cc1-c1ccc(F)nc1)[C@@H]1[C@@H]2N([C@@H](C1)CC2)C,1.42
207
+ A-logD7.4-427,n1nc(Nn2c(ccc2C)C)ccc1N1CCNCC1,1.44
208
+ A-logD7.4-429,N(CCCN1c2c(CCc3c1cccc3)cccc2)C,1.45
209
+ A-logD7.4-430,Clc1cc2c(cc(S(=O)(=O)N[C@H]3CCN([C@H](C(=O)N4CC5CC(C4)CNC5)C)C3=O)cc2)cc1,1.47
210
+ A-logD7.4-431,Clc1sc(cc1)\C=C\S(=O)(=O)N[C@H]1CCN([C@H](C(=O)N2CCOCC2)C)C1=O,1.47
211
+ A-logD7.4-433,O=C1N(c2c(cccc2)C(=N[C@H]1NC(=O)Nc1cc(ccc1)CNc1nn[nH]n1)c1ccccc1)C,1.47
212
+ A-logD7.4-434,Clc1ccc(cc1)\C=C\S(=O)(=O)N[C@H]1CCN([C@H](C(=O)N2CCOCC2)C)C1=O,1.49
213
+ A-logD7.4-435,O(CC)c1ccccc1C[C@@H](N1CCNCC1)c1ccccc1,1.5
214
+ A-logD7.4-437,O(CC)c1ccccc1C[C@H](N1CCNCC1)c1ccccc1,1.5
215
+ A-logD7.4-438,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)Cc1sccc1,1.52
216
+ A-logD7.4-44,S1(=O)(=O)N(CCN1C)Cc1cc2c([nH]cc2CCNC)cc1,-1.71
217
+ A-logD7.4-440,Oc1ccccc1,1.54
218
+ A-logD7.4-442,OC(CN(CC(O)C)c1nnc(Nn2c(ccc2C)C)cc1)C,1.55
219
+ A-logD7.4-443,Clc1ccccc1C1C(C(OCC)=O)=C(NC(C)=C1C(OC)=O)COCCN,1.67
220
+ A-logD7.4-444,O=C1N(c2c(cccc2)C(=N[C@H]1NC(=O)Nc1cc(N(C)c2nn[nH]n2)c(cc1)C)c1ccccc1)C,1.58
221
+ A-logD7.4-445,[nH]1c2CCN(Cc2cc1)Cc1ccccc1,1.59
222
+ A-logD7.4-446,Oc1cc(ccc1)[C@H](N1C[C@H](N(C[C@@H]1C)Cc1ccccc1)C)c1cc2c(CCN(C2)C(=O)C(O)=O)cc1,1.6
223
+ A-logD7.4-447,O1C(=O)c2c(N=C1N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)N)cc(N)cc2CC,1.6
224
+ A-logD7.4-448,O1C(=O)c2c(N=C1NC(C)C)cc(N)cc2CC,1.6
225
+ A-logD7.4-449,s1c2c(n(CC(=O)N(C)C)c(c2C2CCCCC2)-c2ccccc2)cc1C(O)=O,1.6
226
+ A-logD7.4-450,Clc1cc2nccc(c2cc1)-c1c2cc(ccc2n(CC(O)=O)c1C)C,1.6
227
+ A-logD7.4-451,Clc1cc(Cl)ccc1-c1nc(OC)nc(N)c1CN,1.6
228
+ A-logD7.4-452,Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(O)=O)c1C,1.61
229
+ A-logD7.4-453,Clc1cc(ccc1NC(=O)Nc1ccccc1C)CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O,1.61
230
+ A-logD7.4-454,Clc1sc2S(=O)(=O)N=C(Nc2c1)NC(C)C,1.63
231
+ A-logD7.4-455,O(C)c1ccc(cc1)C[C@H](NC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c2c([nH]c1)cccc2)C(=O)N[C@@H](Cc1ccccc1)C(=O)N,1.63
232
+ A-logD7.4-456,Brc1ccccc1NC(=O)Nc1ccc(cc1C)CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O,1.64
233
+ A-logD7.4-457,O1CCN(CC1)c1nnc(N(n2c(ccc2C)C)C(=O)C)cc1,1.64
234
+ A-logD7.4-458,Oc1ccc(cc1)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]1N(CCC1)C(=O)[C@@H](NC(=O)C)Cc1ccccc1)Cc1ccccc1)C(=O)N,1.64
235
+ A-logD7.4-462,O(CC(O)CNC(C)C)c1c2c(ccc1O)cccc2,1.66
236
+ A-logD7.4-464,Brc1cc(ccc1NC(=O)Nc1ccccc1C)CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O,1.68
237
+ A-logD7.4-465,Clc1ccccc1NC(=O)Nc1ccc(cc1C)CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O,1.69
238
+ A-logD7.4-466,O1C(=O)c2c(N=C1NC)cccc2,1.7
239
+ A-logD7.4-467,n1nc(Nn2c(ccc2C)C)ccc1N(CC=C)CC=C,1.7
240
+ A-logD7.4-468,Clc1cc(ccc1Cl)[C@]1(CCC(=O)N(C1)CC1CC1)CCN1CC(N2CCN(S(=O)(=O)N)CC2)C1,1.7
241
+ A-logD7.4-469,OC1CCN(CC1)c1nnc(Nn2c(ccc2C)C)cc1,1.7
242
+ A-logD7.4-47,OC=1C(=O)C=CN(C(CO)CO)C=1C,-1.7
243
+ A-logD7.4-470,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)C(C#Cc1ccncc1)C,1.7
244
+ A-logD7.4-471,Clc1cc2nccc(-n3c4c(cc(OC)cc4)c(CC(O)=O)c3C)c2cc1,1.7
245
+ A-logD7.4-472,O1C(=O)c2c(N=C1NCCCC)cc(N)cc2,1.7
246
+ A-logD7.4-473,OC(CN(C)c1nnc(Nn2c(ccc2C)C)cc1)C,1.73
247
+ A-logD7.4-476,O1c2c(OCC1c1[nH]ccn1)cccc2,1.76
248
+ A-logD7.4-477,Brc1ccccc1NC(=O)Nc1ccc(cc1OC)CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O,1.76
249
+ A-logD7.4-478,o1cc(cc1)C1(C2c3cc(ccc3C([n+]3c2cccc3)C1)C(O)=O)c1ccoc1,1.76
250
+ A-logD7.4-482,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)CC#Cc1ccccc1,1.78
251
+ A-logD7.4-483,N1[C@@H]2Cc3c(cccc3)[C@]1(c1c2cccc1)C,1.79
252
+ A-logD7.4-484,Clc1cc2c(cc(S(=O)(=O)N[C@H]3CCN([C@H](C(=O)N4CCOCC4)C)C3=O)cc2)cc1,1.79
253
+ A-logD7.4-485,FC(F)(F)c1cc2nccc(c2cc1)-c1c2cc(ccc2n(CC(O)=O)c1C)C,1.8
254
+ A-logD7.4-488,FC(F)(F)c1cc2c(nccc2-c2c3cc(ccc3n(CC(O)=O)c2C)C)cc1,1.8
255
+ A-logD7.4-49,OC=1C(=O)C=CN(CCC(O)=O)C=1CC,-1.6
256
+ A-logD7.4-490,O1C(=Nc2c(cc(cc2)C)C1=O)C,1.8
257
+ A-logD7.4-491,Clc1ccccc1CC(N1CCNCC1)c1ccccc1,1.8
258
+ A-logD7.4-494,Clc1cc2sc(S(=O)(=O)N[C@H]3CCN([C@H](C(=O)N4CCOCC4)C)C3=O)cc2cc1,1.85
259
+ A-logD7.4-495,Clc1ccccc1NC(=O)Nc1ccc(cc1OC)CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O,1.87
260
+ A-logD7.4-496,O=[N+]([O-])c1ccccc1,1.88
261
+ A-logD7.4-498,OC=1C(=O)C=CN(CCCCCC)C=1C,1.89
262
+ A-logD7.4-501,[Tc-]123(SCCN1C(=O)C[N+]2(CCS3)CCNCCCC)[OH2+],1.9
263
+ A-logD7.4-502,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)C(C#Cc1ccsc1)C,1.9
264
+ A-logD7.4-503,FC(F)(F)C=1OC(=O)c2c(N=1)cccc2,1.9
265
+ A-logD7.4-506,O1c2c(OCC1Cc1[nH]ccn1)cccc2,1.92
266
+ A-logD7.4-507,O1c2c(OCC1Cc1nccn1C)cccc2,1.93
267
+ A-logD7.4-508,O1CCN(CC1)c1nnc(Nn2c(ccc2C)C)cc1,1.94
268
+ A-logD7.4-509,Fc1ccc(cc1)C1(OCc2c1ccc(c2)C#N)CCCN(C)C,1.94
269
+ A-logD7.4-510,n1nc(Nn2c(ccc2C)C)ccc1N1CCN(CC1)C,1.94
270
+ A-logD7.4-511,O(c1cc(ccc1)CNc1ccc(cc1)CCC(O)=O)c1ccccc1,1.95
271
+ A-logD7.4-513,O1c2c(OCC1CCc1[nH]ccn1)cccc2,1.99
272
+ A-logD7.4-515,O1CCN(CC1)c1nnc(N(n2cccc2)C)cc1,2
273
+ A-logD7.4-516,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)C(C)c1oc2c(c1)cccc2,2
274
+ A-logD7.4-517,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)Cc1sc2c(c1)cccc2,2
275
+ A-logD7.4-519,O1C(=O)c2c(N=C1NCc1ccc(N)cc1)cccc2,2
276
+ A-logD7.4-521,S(=O)(=O)(Nc1cc2[nH]cc(c2cc1)-c1ccncc1)c1ccccc1,2.01
277
+ A-logD7.4-523,N(CCC=C1c2c(CCc3c1cccc3)cccc2)C,2.02
278
+ A-logD7.4-524,Clc1sc(cc1)-c1sc(S(=O)(=O)N[C@H]2CCN([C@H](C(=O)N3CCOCC3)C)C2=O)cc1,2.03
279
+ A-logD7.4-525,O(CCN(CCOC)c1nnc(Nn2c(ccc2C)C)cc1)C,2.06
280
+ A-logD7.4-526,O(C)c1cc2c(nccc2[C@H](O)C2N3CC(C(C2)CC3)C=C)cc1,2.14
281
+ A-logD7.4-527,Clc1cc2cc(sc2cc1)S(=O)(=O)N[C@H]1CCN([C@H](C(=O)N2CCOCC2)C)C1=O,2.07
282
+ A-logD7.4-529,O(C)c1ccccc1,2.09
283
+ A-logD7.4-53,OC=1C(=O)C=CN(CCN)C=1C,-1.55
284
+ A-logD7.4-530,o1nc(nc1[C@H](CCCC1CCCCC1)CC(=O)NO)C1=CNC(=O)NC1=O,2.1
285
+ A-logD7.4-531,O(C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1nc[nH]c1)C(=O)NC(C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCCN=C(N)N)CC(C)C,2.1
286
+ A-logD7.4-532,Oc1cc(ccc1)[C@H](N1C[C@H](N(C[C@@H]1C)Cc1ccccc1)C)c1cc2c(CCN(C2)CCC(O)=O)cc1,2.1
287
+ A-logD7.4-533,O1C(=Nc2c(cccc2C)C1=O)C,2.1
288
+ A-logD7.4-534,Oc1cc(ccc1)[C@H](N1C[C@H](N(C[C@@H]1C)Cc1ccccc1)C)c1ccc(cc1)CCC(O)=O,2.1
289
+ A-logD7.4-535,Clc1sc(cc1)-c1sc(S(=O)(=O)N[C@H]2CCN([C@H](C(=O)N3CCOCC3)C)C2=O)nc1,2.1
290
+ A-logD7.4-536,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)Cc1oc2c(c1)cccc2,2.1
291
+ A-logD7.4-537,Oc1cc(ccc1)[C@H](N1C[C@H](N(C[C@@H]1C)Cc1ccccc1)C)c1cc2c(CCN(C2)CC(O)=O)cc1,2.1
292
+ A-logD7.4-539,c1ccccc1,2.13
293
+ A-logD7.4-540,O(CCN(C)c1nnc(Nn2c(ccc2C)C)cc1)C,2.16
294
+ A-logD7.4-542,Brc1cc(ccc1NC(=O)Nc1ccccc1Cl)CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O,2.17
295
+ A-logD7.4-543,FC(F)(F)c1cc(cc(c1)C(F)(F)F)COCC(N1CCN(CC1)CCOCC(O)=O)c1ccccc1,2.17
296
+ A-logD7.4-544,n1nc(Nn2c(ccc2C)C)ccc1N(C)C,2.18
297
+ A-logD7.4-545,Clc1sc(cc1)-c1sc(S(=O)(=O)N[C@H]2CCN([C@H](C(=O)N3CCOCC3)C)C2=O)cn1,2.18
298
+ A-logD7.4-547,S(=O)(=O)(C)c1ccc(cc1)CC(=O)N(CC)C1CCN(CC1)CC[C@@H](c1cc(F)cc(F)c1)c1ccc(S(=O)(=O)C)cc1,2.2
299
+ A-logD7.4-549,O1CCN(CC1)c1nnc(N(n2c(ccc2C)C)C)cc1,2.21
300
+ A-logD7.4-55,OC[C@H](NC(=O)C)C(=O)N([C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N)C,-1.51
301
+ A-logD7.4-552,O1Cc2c(cccc2)C(c2c1cccc2)=CCCN(C)C,2.22
302
+ A-logD7.4-554,n1c2c(ccc1\C=C\C)cccc2,2.23
303
+ A-logD7.4-556,Clc1sc(cc1)-c1ncc(S(=O)(=O)N[C@H]2CCN([C@H](C(=O)N3CCOCC3)C)C2=O)cc1,2.24
304
+ A-logD7.4-558,Clc1c(cc(cc1C)-c1nc(n(\C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1)C(C)C)C.[Na+],2.27
305
+ A-logD7.4-559,Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1cc2OCOc2cc1,2.27
306
+ A-logD7.4-560,Clc1cc(ccc1NC(=O)Nc1ccccc1Cl)CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O,2.27
307
+ A-logD7.4-562,Brc1cc(ccc1NC(=O)Nc1ccccc1Br)CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O,2.28
308
+ A-logD7.4-563,S(=O)(=O)(NCc1nc(on1)[C@H](CCCC1CCCCC1)CC(=O)NO)C,2.3
309
+ A-logD7.4-564,O1C(=O)c2c(N=C1NC)cccc2C,2.3
310
+ A-logD7.4-566,Clc1cc(ccc1Cl)[C@@H]1CC[C@H](NC)c2cc(S(=O)(=O)N)ccc12,2.3
311
+ A-logD7.4-567,S(=O)(=O)(CCN1CCC2(OC3(OO2)C2CC4CC3CC(C2)C4)CC1)CC,2.3
312
+ A-logD7.4-569,Clc1cc(ccc1Cl)[C@@H]1CC[C@H](NC)c2cc(ccc12)C(=O)N,2.3
313
+ A-logD7.4-570,Clc1cc(ccc1Cl)[C@]1(CCC(=O)N(C1)CC1CC1)CCN1CC(N2CCOCC2)C1,2.3
314
+ A-logD7.4-571,O(C)c1cc(ccc1)[C@H](N1C[C@H](N(C[C@@H]1C)Cc1ccccc1)C)c1cc2c(CCN(C2)CCC(O)=O)cc1,2.3
315
+ A-logD7.4-572,O1C(=O)c2c(N=C1NCCCC(OCC)=O)cccc2,2.3
316
+ A-logD7.4-574,Oc1cc(ccc1)[C@H](N1C[C@H](N(C[C@@H]1C)Cc1ccccc1)C)c1ccc(cc1)-c1ccccc1C(O)=O,2.3
317
+ A-logD7.4-575,O1c2c(OCC1Cc1nccn1CC)cccc2,2.31
318
+ A-logD7.4-576,O=C(NC1CCN(CC1)CCc1c2c([nH]c1)cccc2)c1ccccc1,2.31
319
+ A-logD7.4-578,Brc1cc(Cl)c(NC=2NCCN=2)c(Cl)c1,2.31
320
+ A-logD7.4-579,O(C)c1cc(c2c(nc(nc2)Nc2ccc(N3CCNCC3)cc2)c1C1CCCC1)C,2.32
321
+ A-logD7.4-580,Brc1ccccc1NC(=O)Nc1ccc(cc1Cl)CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O,2.34
322
+ A-logD7.4-581,FC(F)(F)c1cc(cc(c1)C(F)(F)F)COCC(N1CCN(CC1)CC(O)=O)c1ccccc1,2.35
323
+ A-logD7.4-582,O=C(N(C)C)Cc1n2C=C(C=Cc2nc1-c1ccc(cc1)C)C,2.35
324
+ A-logD7.4-583,O([C@]([C@@H](CN(C)C)C)(Cc1ccccc1)c1ccccc1)C(=O)CC,2.48
325
+ A-logD7.4-585,[Tc-]12(SCC[N+]1(CCS2)CCN(C)C)(Sc1ccc(OC)cc1)[OH2+],2.38
326
+ A-logD7.4-586,[Tc-]12(SCC[N+]1(CCS2)CCN(CC)CC)(SCc1ccccc1)[OH2+],2.38
327
+ A-logD7.4-587,Clc1sc2S(=O)(=O)N=C(Nc2c1)N[C@@H](CC)C,2.4
328
+ A-logD7.4-588,O1c2c(OCC1Cc1nccn1CCC)cccc2,2.4
329
+ A-logD7.4-589,O1C(=O)c2c(N=C1NCCC)cccc2,2.4
330
+ A-logD7.4-590,O1C(=O)c2c(N=C1NC(C)C)cccc2,2.4
331
+ A-logD7.4-591,O(CC(CCC)(COC(=O)N)C)C(=O)NC(C)C,2.4
332
+ A-logD7.4-592,O1C(=O)c2c(N=C1NC(C)C)cc(NCC)cc2,2.4
333
+ A-logD7.4-594,Clc1cc(F)c(Nc2ncnc3c2cc(OC)c(OCCCN2CCN(CC2)C)c3)cc1,2.4
334
+ A-logD7.4-595,O1CCN(CC1)CCn1nc2c(nc(nc2O)-c2cc(cnc2OCCCC)C(=O)C)c1CC,2.4
335
+ A-logD7.4-596,Clc1cc2NC3=C(C(=O)c2cc1)C(=O)N(NC3=O)C(C#Cc1sccc1)C,2.4
336
+ A-logD7.4-597,FC(F)(F)c1ccc(cc1)/C(=N/OCCN)/CCCCOC,2.41
337
+ A-logD7.4-598,Clc1cc(ccc1Cl)[C@]1(CCN(C1)C(=O)c1cc(OC)c(OC)c(OC)c1)CCN1CCC(CC1)(C(=O)N1CCN(CC1)C)c1cccnc1,2.41
338
+ A-logD7.4-599,FC(F)(F)c1cc(cc(c1)C(F)(F)F)COCC(N1CCNCC1)c1ccccc1,2.41
339
+ A-logD7.4-601,Clc1sc2S(=O)(=O)N=C(Nc2c1)NCCC,2.42
340
+ A-logD7.4-602,O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N([C@@H](CC(C)C)C(=O)N)C)C,2.42
341
+ A-logD7.4-603,n1nc(Nn2c(ccc2C)C)ccc1N1CCCC1,2.45
342
+ A-logD7.4-605,S1c2c(N(c3c1cccc3)CCCN(C)C)cccc2,2.48
343
+ A-logD7.4-606,N(CCCN1c2c(CCc3c1cccc3)cccc2)(C)C,2.49
344
+ A-logD7.4-607,O(CCCOc1ccccc1)c1cc(ccc1)CCNC[C@H](O)c1cc(NC=O)c(O)cc1,2.49
345
+ A-logD7.4-61,OC=1C(=O)C=CN(CCCC(O)=O)C=1CC,-1.38
346
+ A-logD7.4-610,Clc1cc2c(-n3c(CN=C2c2ccccc2F)cnc3C)cc1,2.5
347
+ A-logD7.4-611,OC(=O)c1cc-2nc(c(c-2[nH]c1)C1CCCCC1)-c1ccccc1,2.5
348
+ A-logD7.4-612,O(CCC)c1ncc(cc1-c1nc(O)c2nn(c(c2n1)CC)C1CN(C1)C(C)C)C(=O)C,2.5
349
+ A-logD7.4-613,O(C)c1cc(ccc1)[C@H](N1C[C@H](N(C[C@@H]1C)Cc1ccccc1)C)c1cc2c(CCN(C2)CC(O)=O)cc1,2.5
350
+ A-logD7.4-614,Brc1cc(Br)cc(Br)c1NC=1NCCN=1,2.51
351
+ A-logD7.4-618,[Tc-]12(SCC[N+]1(CCS2)CCN(CC)CC)(SCc1ccc(cc1)C(C)(C)C)[OH2+],2.53
352
+ A-logD7.4-619,[Tc-]12(SCC[N+]1(CCS2)CCN(CC)CC)(Sc1ccc(OC)cc1)[OH2+],2.59
353
+ A-logD7.4-62,Oc1ccc(cc1)CC(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)C(O)=O,-1.38
354
+ A-logD7.4-620,O1[C@H]([C@H]1C)C1=Nc2c(-n3c1ccc3)cccc2,2.55
355
+ A-logD7.4-621,[Tc-]12(SCC[N+]1(CCS2)CCN(CC)CC)(Sc1cc(OC)ccc1)[OH2+],2.58
356
+ A-logD7.4-622,O1CC(N(C(C1)C)c1nnc(Nn2c(ccc2C)C)cc1)C,2.59
357
+ A-logD7.4-623,Clc1cc(ccc1Cl)[C@]1(CCN(C1)C(=O)c1cc(OC)c(OC)c(OC)c1)CCN1CCC(CC1)(C(=O)N)c1cccnc1,2.59
358
+ A-logD7.4-624,O1C(=O)c2c(N=C1NC(C(OC)=O)c1ccccc1)cccc2,2.6
359
+ A-logD7.4-625,O1C2(OOC13CCN(CC3)C(=O)N1CCN(CC1)C)C1CC3CC2CC(C1)C3,2.6
360
+ A-logD7.4-626,o1nc(nc1[C@H](CCCC1CCCCC1)CC(=O)NO)C(=O)N,2.6
361
+ A-logD7.4-627,O1C(=O)c2c(N=C1N[C@@H]([C@H](CC)C)C(OC)=O)cccc2,2.6
362
+ A-logD7.4-628,[Tc-]12(SCC[N+]1(CCS2)CCN(CC)CC)(Sc1ccccc1OC)[OH2+],2.6
363
+ A-logD7.4-629,o1nc(nc1[C@H](CCCC1CCCCC1)CC(=O)NO)CNC(CO)(C)C,2.6
364
+ A-logD7.4-630,Brc1cc(F)c(Nc2ncnc3c2cc(OC)c(OCC2CCN(CC2)C)c3)cc1,2.6
365
+ A-logD7.4-632,O(CCCC)c1ncc(cc1-c1nc(O)c2nn(Cc3nccn3C)c(c2n1)CC)C(=O)C,2.6
366
+ A-logD7.4-633,[Tc-]12(SCC[N+]1(CCS2)CCN(CC)CC)(SCc1ccc(OC)cc1)[OH2+],2.61
367
+ A-logD7.4-634,O1[C@H]([C@@H]1C)C1=Nc2c(-n3c1ccc3)cccc2,2.61
368
+ A-logD7.4-635,O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)CC2(C1)CCCC2,2.61
369
+ A-logD7.4-637,N(CCC=C1c2c(CCc3c1cccc3)cccc2)(C)C,2.83
370
+ A-logD7.4-639,[Tc-]12(SCC[N+]1(CCS2)CCN(CC)CC)(Sc1ccccc1)[OH2+],2.63
371
+ A-logD7.4-640,Clc1cc(ccc1Cl)[C@]1(CCN(C1)C(=O)c1cc(OC)c(OC)c(OC)c1)CCN1CCC(CC1)(C(=O)N)c1ccncc1,2.64
372
+ A-logD7.4-641,FC(F)(F)c1cc(cc(c1)[C@@H](OC[C@@H](N1CCN(CC1)CCOCC(O)=O)c1ccccc1)C)C(F)(F)F,2.64
373
+ A-logD7.4-642,[Tc-]12(SCC[N+]1(CCS2)CCN(CC)CC)(Sc1cc(C)c(cc1)C)[OH2+],2.65
374
+ A-logD7.4-643,S1Cc2c(cccc2)\C(\c2c1cccc2)=C\CCN(C)C,2.66
375
+ A-logD7.4-644,[Tc-]12(SCC[N+]1(CCS2)CCN(CC)CC)(Sc1cc2c(cc1)cccc2)[OH2+],2.66
376
+ A-logD7.4-645,[Tc-]12(SCC[N+]1(CCS2)CCN(CC)CC)(Sc1ccc(cc1)C)[OH2+],2.66
377
+ A-logD7.4-647,Oc1ccc(cc1)C(=O)Nc1cc(NC(=O)c2cc(N(C)C)ccc2)ccc1C,2.7
378
+ A-logD7.4-648,O1CCN(CC1)CCCOc1cc2ncnc(Nc3cnc(nc3)NC(=O)c3ccccc3)c2cc1OC,2.7
379
+ A-logD7.4-649,O1C2(OOC13CCN(CC3)Cc1ccncc1)C1CC3CC2CC(C1)C3,2.7
380
+ A-logD7.4-65,O=C(N([C@@H](CC(C)C)C(=O)N)C)CNC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)C)CCCCN)C)Cc1ccccc1,-1.33
381
+ A-logD7.4-650,[Tc-]12(SCC[N+]1(CCS2)CCN(CC)CC)(Sc1ccc(cc1)CC)[OH2+],2.7
382
+ A-logD7.4-651,O1C(=O)c2c(N=C1OCC)cc(N)cc2CC,2.7
383
+ A-logD7.4-652,FC(F)(F)c1cc(cc(c1)C(F)(F)F)COCC(N1CCN(CC1)CCCCc1nn[nH]n1)c1ccccc1,2.71
384
+ A-logD7.4-653,O1CCN(CC1)c1nnc(Nn2c(ccc2CC)CC)cc1,2.71
385
+ A-logD7.4-655,n1nc(Nn2c(ccc2C)C)ccc1N(CC)CC,2.73
386
+ A-logD7.4-657,O(NC(=O)Nc1cc2n(cc(c2cc1)C#N)C)Cc1ccccc1,2.74
387
+ A-logD7.4-659,Clc1c(csc1C(=O)Nc1c(cc(Cl)cc1OC)C(=O)Nc1ncc(Cl)cc1)CN1CCN(CC1)C,2.75
388
+ A-logD7.4-66,O1c2c(ccc(O[C@@H]3O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]3O)c2)C(=CC1=O)C,-1.32
389
+ A-logD7.4-660,O(CCCCc1ccccc1)c1ccc(cc1)CCNC[C@H](O)c1cc(NC=O)c(O)cc1,2.76
390
+ A-logD7.4-661,[Tc-]12(SCC[N+]1(CCS2)CC)(Sc1ccc(OC)cc1)[OH2+],2.77
391
+ A-logD7.4-662,Ic1ccc(S[Tc-]23(SCC[N+]2(CCS3)CCN(CC)CC)[OH2+])cc1,2.77
392
+ A-logD7.4-663,Clc1ccccc1-c1nc(cc2c1cccc2)C(=O)N(C(CC)C)C,2.78
393
+ A-logD7.4-666,Brc1cc(Br)cc(C(F)(F)F)c1NC=1NCCN=1,2.8
394
+ A-logD7.4-667,O(CCCC)c1ncc(cc1-c1nc(O)c2nn(c(c2n1)CC)C1CN(C1)CC)C(=O)C,2.8
395
+ A-logD7.4-668,O(COC)C1CCN(CC1)C(=O)[C@@H](N[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCCCN(C)C)CC1CCCCC1)Cc1ccccc1,2.8
396
+ A-logD7.4-669,Clc1cc(ccc1Cl)[C@@H]1CC[C@H](NC)c2cc(ccc12)C(=O)NC,2.8
397
+ A-logD7.4-670,Clc1cc(ccc1Cl)[C@@H]1CC[C@H](NC)c2cc(S(=O)(=O)NC)ccc12,2.8
398
+ A-logD7.4-671,O1C(=Nc2c(cc3c(c2)cccc3)C1=O)C,2.8
399
+ A-logD7.4-672,O1C(=O)c2c(N=C1NCc1ccccc1)cccc2,2.8
400
+ A-logD7.4-673,[nH]1cc(c2c1cccc2)-c1ccncc1,2.81
401
+ A-logD7.4-674,[Tc-]12(SCC[N+]1(CCS2)CCOC)(Sc1ccc(OC)cc1)[OH2+],2.81
402
+ A-logD7.4-675,[Tc-]12(SCC[N+]1(CCS2)CCN(CC)CC)(Sc1ccc(cc1)C(C)C)[OH2+],2.83
403
+ A-logD7.4-677,FC(F)(F)c1ccc(OC(CCNC)c2ccccc2)cc1,2.84
404
+ A-logD7.4-678,S1c2c(N(c3c1cccc3)CC(N(C)C)C)cccc2,2.85
405
+ A-logD7.4-679,[Tc-]12(SCC[N+]1(CCS2)CCN(CC)CC)(Sc1ccc(Br)cc1)[OH2+],2.87
406
+ A-logD7.4-680,Clc1ccccc1,2.87
407
+ A-logD7.4-682,FC(F)(F)C=1OC(=O)c2c(N=1)cccc2C,2.9
408
+ A-logD7.4-683,FC(F)(C(F)(F)C(F)(F)F)C=1OC(=O)c2c(N=1)cccc2C,2.9
409
+ A-logD7.4-684,O(C)c1ccccc1COCCCOc1ccc(N2[C@H](CNCC2=O)COCc2cccnc2)cc1,2.9
410
+ A-logD7.4-685,n1c(nc(NC2CC2)c(C)c1N1CCCCCC1)C1CC1,2.9
411
+ A-logD7.4-687,Clc1ccc2OCOc2c1Nc1ncnc2c1c(OC1CCN(CC1)C)cc(OC)c2,2.9
412
+ A-logD7.4-688,Clc1ccc2OCOc2c1Nc1ncnc2c1c(OC1CCOCC1)cc(OCCN1CCN(CC1)C)c2,2.9
413
+ A-logD7.4-689,O(CCCC)c1nc2c(cccc2)c(c1)C(=O)NCCN(CC)CC,2.91
414
+ A-logD7.4-690,N(CCC=C1c2c(C=Cc3c1cccc3)cccc2)(C)C,2.92
415
+ A-logD7.4-691,O=C(N(C)c1ccccc1)Nc1cc2[nH]cc(c2cc1)-c1ccncc1,2.93
416
+ A-logD7.4-692,Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccc1OC,2.93
417
+ A-logD7.4-693,Clc1cc2c(cc(S(=O)(=O)N[C@H]3CCN([C@H](C(=O)N4C5CCC(CC5)C4)C)C3=O)cc2)cc1,2.94
418
+ A-logD7.4-694,Clc1c(csc1C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cc1)CN1CCN(CC1)C,2.96
419
+ A-logD7.4-695,Clc1cc(N2CCN(CC2)CCCN2N=C3N(C=CC=C3)C2=O)ccc1,2.97
420
+ A-logD7.4-696,[Tc-]12(SCC[N+]1(CCS2)CCN(CC)CC)(Sc1ccc(cc1)C(C)(C)C)[OH2+],2.97
421
+ A-logD7.4-697,O(C)c1cc(ccc1OC)CCC1=Nc2c(-n3c1ccc3)cccc2,2.97
422
+ A-logD7.4-699,[Tc-]12(SCC[N+]1(CCS2)CCN(CC)CC)(Sc1ccc(cc1)CCCC)[OH2+],2.99
423
+ A-logD7.4-70,Fc1cc2c(N(C=C(C(O)=O)C2=O)c2ccc(F)cc2)cc1N1CCNCC1,-1.18
424
+ A-logD7.4-703,O1C(=O)c2c(N=C1NC(C)C)cccc2C,3
425
+ A-logD7.4-708,S(CC)C=1OC(=O)c2c(N=1)cccc2,3
426
+ A-logD7.4-71,S(=O)(=O)(NC)Cc1cc2c([nH]cc2CCN(C)C)cc1,-1.17
427
+ A-logD7.4-711,O1C(=O)c2c(N=C1N1CCCCC1)cccc2,3
428
+ A-logD7.4-715,O(Cc1[nH]c(nc1C(=O)Nc1cc(ccc1)C(O)=O)-c1c(cc(cc1C)C)C)C12CC3CC(C1)CC(C2)C3,3.02
429
+ A-logD7.4-716,Clc1cc(ccc1Cl)[C@]1(CCN(C1)C(=O)c1cc(OC)c(OC)c(OC)c1)CCN1CCC(CC1)(C(=O)N1CCOCC1)c1ccccc1,3.02
430
+ A-logD7.4-717,Clc1cc(ccc1Cl)[C@]1(CCN(C1)C(=O)c1cc(OC)c(OC)c(OC)c1)CCN1CCC(CC1)(C(=O)N)c1ccccc1,3.02
431
+ A-logD7.4-718,n1-2c(ccc1)C(=Nc1c-2cccc1)C=C,3.08
432
+ A-logD7.4-719,O=C(c1ccccc1)c1ccccc1,3.1
433
+ A-logD7.4-720,O1C(=O)c2c(N=C1Nc1ccccc1)cccc2OC,3.1
434
+ A-logD7.4-721,Clc1cc(ccc1Cl)[C@@H]1CC[C@H](NC)c2c1cccc2,3.1
435
+ A-logD7.4-723,O1C(=O)c2c(N=C1NCCCC)cccc2,3.1
436
+ A-logD7.4-726,Clc1c(csc1C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ncc(Cl)cc1)CN1CCN(CC1)C,3.11
437
+ A-logD7.4-728,n1nc(Nn2c(ccc2C)C)ccc1N1CCCCC1,3.13
438
+ A-logD7.4-729,Clc1sc2S(=O)(=O)N=C(Nc2c1)NCC(CC)C,3.14
439
+ A-logD7.4-731,O1C(=O)c2c(N=C1N[C@@H](CC(C)C)C(OC)=O)cccc2,3.2
440
+ A-logD7.4-732,O1C(=O)c2c(N=C1NC(C)C)cc(cc2)CC,3.2
441
+ A-logD7.4-733,O1C(=O)c2c(N=C1N[C@H](CC(C)C)C(OC)=O)cccc2,3.2
442
+ A-logD7.4-734,s1c(cnc1Nc1ncnc2c1cc(OC)c(OCCCN1CCC(CC1)CO)c2)CC(=O)Nc1cc(F)ccc1,3.2
443
+ A-logD7.4-735,O1C(=O)c2c(N=C1NCCc1ccccc1)cccc2,3.2
444
+ A-logD7.4-736,Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN(C)C,3.34
445
+ A-logD7.4-737,Clc1cc2N(c3c(CCc2cc1)cccc3)CCCN(C)C,3.28
446
+ A-logD7.4-738,FC(F)(F)c1cc(cc(c1)C(F)(F)F)COC[C@H](N1CCN(CC1)CC(=O)N)c1ccccc1,3.26
447
+ A-logD7.4-739,O1c2c(OCC1Cc1[nH]c3c(n1)cccc3)cccc2,3.29
448
+ A-logD7.4-740,n1c2c(cc3c1cccc3)cccc2,3.29
449
+ A-logD7.4-743,n1-2c(ccc1)C(=Nc1c-2cccc1)\C=C/C,3.3
450
+ A-logD7.4-744,O(C)c1cc2c(cc(cc2)CCC(=O)C)cc1,3.3
451
+ A-logD7.4-748,n1-2c(ccc1)C(=Nc1c-2cccc1)CCC,3.35
452
+ A-logD7.4-749,Ic1cc(cc(I)c1OCCN1CCOCC1)C(=O)c1c2c(oc1CCCC)cccc2,4.76
453
+ A-logD7.4-752,O1[C@H](/C(=C/[C@H]2C[C@@H](OC)[C@H](O)[C@H](O)C2)/C)[C@H](C)[C@@H](O)CC(=O)[C@@H](\C=C(\C[C@@H](C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@@H](CCCC2)C1=O)C)/C)CC,3.4
454
+ A-logD7.4-754,Clc1cc(F)c(Nc2ncnc3c2cc(OC)c(OCCCN2CCOCC2)c3)cc1,3.4
455
+ A-logD7.4-757,O(C)c1cc2N=C(c3n(-c2cc1)ccc3)CCC,3.4
456
+ A-logD7.4-758,s1c2c([nH]c(c2C2CCCCC2)-c2ccccc2)cc1C(O)=O,3.4
457
+ A-logD7.4-759,n1-2c(ccc1)C(=Nc1c-2cccc1)\C=C\C,3.44
458
+ A-logD7.4-761,O(C)c1cc2N=C(c3n(-c2cc1)ccc3)\C=C\C,3.47
459
+ A-logD7.4-762,O(C)c1cc2-n3c(ccc3)C(=Nc2cc1)\C=C\C,3.48
460
+ A-logD7.4-763,Clc1cc2c(Oc3c(N=C2N2CCNCC2)cccc3)cc1,3.48
461
+ A-logD7.4-764,O1C(=O)c2c(N=C1Nc1ccccc1)cccc2,3.5
462
+ A-logD7.4-765,O1C(=O)c2c(N=C1NC1CCCCC1)cccc2,3.5
463
+ A-logD7.4-766,O1CCN(CC1)c1nccc(c1)C(=O)Nc1cc(Nc2ncnc3c2cc(OCCN(C(C)C)C(C)C)c(OC)c3)c(cc1)C,3.5
464
+ A-logD7.4-767,O1C2(OOC13CCN(CC3)Cc1ccccc1)C1CC3CC2CC(C1)C3,3.5
465
+ A-logD7.4-768,O1CCN(CC1)CCCOc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4)cc3)c2cc1OC,3.5
466
+ A-logD7.4-769,Clc1cc2c(N(C)C(=O)CN=C2c2ccccc2)cc1,2.47
467
+ A-logD7.4-770,O(NC(=O)Nc1cc2[nH]cc(c2cc1)-c1ccncc1)Cc1ccccc1,3.54
468
+ A-logD7.4-771,Ic1cc(cc(I)c1OCCCN(C)C)C(=O)c1c2c(oc1CCCC)cccc2,5.77
469
+ A-logD7.4-772,S(Cc1ccccc1)C=1OC(=O)c2c(N=1)cccc2,3.6
470
+ A-logD7.4-773,O(C)c1cc2c(cc(cc2)CC\C(=N\O)\C)cc1,3.6
471
+ A-logD7.4-775,S(CC)C=1OC(=O)c2c(N=1)cccc2C,3.6
472
+ A-logD7.4-777,n1-2c(ccc1)C(=Nc1c-2cccc1)c1ccccc1,3.6
473
+ A-logD7.4-778,O(C)c1ccccc1N1CCN(CC1)c1ccc(Nn2c(ccc2C)C)cc1,3.61
474
+ A-logD7.4-779,Ic1cc(cc(I)c1OCCN(C)C)C(=O)c1c2c(oc1CCCC)cccc2,5.39
475
+ A-logD7.4-780,Fc1cc(N(Cc2cc(OC)ccc2OC)C(=O)C)c(Oc2ccccc2)cc1,3.65
476
+ A-logD7.4-784,O1C(=O)c2c(N=C1N(C(C)C)C(C)C)cccc2,3.7
477
+ A-logD7.4-786,Fc1ccc(cc1C(F)(F)F)COC[C@@H]1N(C(=O)CNC1)c1ccc(OCCCOCc2ccccc2OC)cc1,3.7
478
+ A-logD7.4-787,O(C)c1cc2c(ncnc2Nc2ccc(NC(=O)c3ccccc3)cc2)cc1OC,3.7
479
+ A-logD7.4-79,OC=1C(=O)C=CN(CCNC(=O)C)C=1C,-1.15
480
+ A-logD7.4-790,Fc1cc(N(Cc2cc(OC)ccc2OCF)C(=O)C)c(Oc2ccccc2)cc1,3.7
481
+ A-logD7.4-791,O1C(=O)c2c(N=C1N[C@@H](CC(C)C)C(OC)=O)cccc2C,3.7
482
+ A-logD7.4-792,O(COC)C1CCN(CC1)C(=O)[C@@H](O[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)N(CCCN(C)C)C)CC1CCCCC1)Cc1ccccc1,3.7
483
+ A-logD7.4-793,Clc1ccc2OCOc2c1Nc1ncnc2c1c(OC(C)C)cc(OCCN1CCOCC1)c2,3.7
484
+ A-logD7.4-794,Clc1cc(ccc1Cl)[C@]1(CCN(C1)C(=O)c1cc(OC)c(OC)c(OC)c1)CCN1CCC(CC1)(C(=O)N1CCN(CC1)C)c1ccccc1,3.71
485
+ A-logD7.4-795,Clc1cc(Oc2ccccc2)c(N(Cc2ccccc2OC)C(=O)C)cc1,3.74
486
+ A-logD7.4-796,O(C)c1cc(c2c(nc(nc2)Nc2ccc(N3CCN(CC3)C(=O)C)cc2)c1C1CCCC1)C,3.77
487
+ A-logD7.4-798,O1C(=O)c2c(N=C1NCCCC)cccc2CC,3.8
488
+ A-logD7.4-799,O1C(=O)c2c(N=C1NC(C)C)c(C)c(cc2)C,3.8
489
+ A-logD7.4-80,OC(=O)C(NC(=O)C(N)CC(C)C)Cc1ccccc1,-1.13
490
+ A-logD7.4-800,O1C(=O)c2c(N=C1NCCCCCC)cccc2,3.8
491
+ A-logD7.4-801,Clc1cc(Oc2ccccc2)c(N(Cc2ccccc2OCC)C(=O)C)cc1,3.81
492
+ A-logD7.4-802,Fc1cc(N(Cc2cc(OC)ccc2OCCF)C(=O)C)c(Oc2ccccc2)cc1,3.81
493
+ A-logD7.4-803,O1c2cc(ccc2OC1)CCC1=Nc2c(-n3c1ccc3)cccc2,3.84
494
+ A-logD7.4-805,O1C(=Nc2c(cccc2)C1=O)\C=C\c1ccccc1,3.9
495
+ A-logD7.4-806,O1[C@H](/C(=C/[C@@H]2CC[C@@H](OC)[C@H](O)C2O)/C)[C@H](C)[C@@H](O)CC(=O)[C@@H](\C=C(\C[C@@H](C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@@H](CCCC2)C1=O)C)/C)CC,3.9
496
+ A-logD7.4-808,O1C(=Nc2c(cccc2C)C1=O)C(C)(C)C,4
497
+ A-logD7.4-809,O1C(=O)c2c(N=C1N[C@@H](CC(C)C)C(OC)=O)cc(cc2C)C,4
498
+ A-logD7.4-81,Fc1c(C)c(F)ccc1N1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNCC3)cc12,-1.12
499
+ A-logD7.4-812,O(COC)C1CCN(CC1)C(=O)[C@@H](O[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCCCn1ccnc1)CC1CCCCC1)Cc1ccccc1,4
500
+ A-logD7.4-813,Clc1cc(Oc2ccccc2)c(N(Cc2ccccc2OC(C)C)C(=O)C)cc1,4.02
501
+ A-logD7.4-814,ICOc1ccc(OC)cc1CN(C(=O)C)c1cc(F)ccc1Oc1ccccc1,4.02
502
+ A-logD7.4-815,Ic1cc(N(Cc2cc(OC)ccc2OC)C(=O)C)c(Oc2ccccc2)cc1,4.03
503
+ A-logD7.4-816,n1-2c(ccc1)C(=Nc1c-2cccc1)CCCCC,4.04
504
+ A-logD7.4-818,FC(F)(F)c1cc(cc(c1)C(F)(F)F)COCC(N1CCN(CC1)CCCC)c1ccccc1,4.09
505
+ A-logD7.4-820,n1-2c(ccc1)C(=Nc1c-2cccc1)C=1CCCCC=1,4.12
506
+ A-logD7.4-822,O1[C@H](/C(=C/[C@H]2C[C@@H](OC)[C@H](O)CC2)/C)[C@H](C)[C@@H](O)CC(=O)[C@@H](\C=C(\C[C@@H](C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@@H](CCCC2)C1=O)C)/C)CC,4.22
507
+ A-logD7.4-823,Ic1cc(cc(I)c1OCCN1CCCC1)C(=O)c1c2c(oc1CCCC)cccc2,6.03
508
+ A-logD7.4-825,O(C(=O)C=1C(C(C(OC)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)CCN(Cc1ccccc1)C,4.25
509
+ A-logD7.4-826,Ic1cc(cc(I)c1OCCN1CCCCC1)C(=O)c1c2c(oc1CCCC)cccc2,6.16
510
+ A-logD7.4-827,O(COC)C1CCN(CC1)C(=O)[C@@H](O[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCCN(C)C)CC1CCCCC1)Cc1ccccc1,4.3
511
+ A-logD7.4-829,O1CCN(CC1)CCCNC(=O)[C@H](C(C)C)C[C@H](O)[C@@H](NC(=O)[C@@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)CCCC)CC1CCCCC1,4.3
512
+ A-logD7.4-83,Fc1cc2c(N(C=C(C(O)=O)C2=O)c2ccc(F)cc2)cc1N1CC(NC(C1)C)C,-1.11
513
+ A-logD7.4-830,O(C)c1cc2-n3c(ccc3)C(=Nc2cc1)\C=C\CCC,4.3
514
+ A-logD7.4-831,O1CCN(CC1)CCOC(=O)N[C@H](C(C)C)C[C@H](O)[C@@H](NC(=O)[C@@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)CCCC)CC1CCCCC1,4.3
515
+ A-logD7.4-835,O(C)c1cc2N=C(c3n(-c2cc1)ccc3)CCCCC,4.38
516
+ A-logD7.4-836,O1[C@H](/C(=C/[C@H]2C[C@@H](OC)[C@H](O)CC2)/C)[C@H](C)[C@@H](O)CC(=O)[C@@H](\C=C(\C[C@@H](C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@@H](CCCC2)C1=O)C)/C)CC=C,4.38
517
+ A-logD7.4-837,Ic1ccc(OC)cc1CN(C(=O)C)c1cc(F)ccc1Oc1ccccc1,4.42
518
+ A-logD7.4-838,n1-2c(ccc1)C(=Nc1c-2cccc1)\C=C\CCC,4.44
519
+ A-logD7.4-839,O1CCN(CC1)CCCNC(=O)[C@H](C(C)C)C[C@H](O)[C@@H](NC(=O)[C@@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)CCCC)CC1CCCCC1,4.5
520
+ A-logD7.4-84,OC=1C(=O)C=CN(CCO)C=1C,-1.1
521
+ A-logD7.4-841,O(C)c1cc2N=C(c3n(-c2cc1)ccc3)\C=C\CCC,4.52
522
+ A-logD7.4-842,Ic1cc(cc(I)c1OCCN(C(C)C)C(C)C)C(=O)c1c2c(oc1CCCC)cccc2,6.66
523
+ A-logD7.4-844,O(COC)C1CCN(CC1)C(=O)[C@@H](N[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@H](NC(OCCN(C)C)=O)C(C)C)CC1CCCCC1)Cc1ccccc1,4.6
524
+ A-logD7.4-846,S(OCCOc1ccc(OC)cc1CN(C(=O)C)c1cc(F)ccc1Oc1ccccc1)(=O)(=O)c1ccc(cc1)C,4.65
525
+ A-logD7.4-848,[Si](C)(C)(C)c1nn(-c2ccc(cc2)C)c(NC(=O)Nc2c3c(cccc3)c(OCCN3CCOCC3)cc2)c1,4.7
526
+ A-logD7.4-849,O(COC)C1CCN(CC1)C(=O)[C@@H](O[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCCCC)CC1CCCCC1)Cc1ccccc1,4.7
527
+ A-logD7.4-85,O(CCC1N(CCCC1)C(=O)[C@H](NCC(O)=O)Cc1ccccc1)C1CCN(CC1)C(N)=N,-1.1
528
+ A-logD7.4-850,O(COC)C1CCN(CC1)C(=O)[C@@H](O[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)[C@@H](O)CC(C)C)CC1CCCCC1)Cc1ccccc1,4.8
529
+ A-logD7.4-853,n1-2c(ccc1)C(=Nc1c-2cccc1)\C=C\c1ccccc1,4.84
530
+ A-logD7.4-854,ClCCN(CCCl)c1ccc(cc1)CCCC(=O)NCCCC(=O)NCCCCCC[C@H]1[C@H]2[C@@H]3CC[C@H](O)[C@]3(CC[C@@H]2c2c(cc(O)cc2)C1)C,4.85
531
+ A-logD7.4-86,OC=1C(=O)C=CN(CCCC(=O)NC)C=1C,-1.08
532
+ A-logD7.4-862,ClCCN(CCCl)c1ccc(cc1)CCCC(=O)NCCCCCC[C@H]1[C@H]2[C@@H]3CC[C@H](O)[C@]3(CC[C@@H]2c2c(cc(O)cc2)C1)C,5.07
533
+ A-logD7.4-863,O1CCN(CC1)CCOc1c2c(cccc2)c(NC(=O)Nc2n(nc(c2)C(C)(C)C)-c2ccc(cc2)C)cc1,5.1
534
+ A-logD7.4-864,FC(F)(F)c1cc(cc(c1)C(F)(F)F)COCC(N1CCN(CC1Cc1ccccc1)Cc1cc(OC)c(OC)c(OC)c1)c1ccccc1,5.2
535
+ A-logD7.4-865,O(C)c1cc2N=C(c3n(-c2cc1)ccc3)\C=C\c1ccccc1,5.34
536
+ A-logD7.4-867,ClCCN(CCCl)c1ccc(cc1)CCCNC(OCCCCCC[C@H]1[C@H]2[C@@H]3CC[C@H](O)[C@]3(CC[C@@H]2c2c(cc(O)cc2)C1)C)=O,5.61
537
+ A-logD7.4-88,Fc1cc2c(N(C=C(C(O)=O)C2=O)c2ccc(F)cc2C)cc1N1CC(NC(C1)C)C,-1.05
538
+ A-logD7.4-93,OC=1C(=O)C=CN(CCC(=O)N(C)C)C=1C,-1
539
+ A-logD7.4-97,S1(=O)(=O)NCCN1Cc1cc2c([nH]cc2CCN(C)C)cc1,-0.97
540
+ A-logD7.4-98,Fc1cc2c(N(C=C(C(O)=O)C2=O)c2ccccc2)cc1N1CCNCC1,-0.97
541
+ A-logD7.4-99,[nH]1cc(c2cc(ccc12)Cc1nnnn1C)CCN(C)C,-0.94
542
+ B-logD7.4-10,s1cc(S(=O)(=O)c2cc(CN(C)C)c(O)cc2)cc1S(=O)(=O)N,0.21
543
+ B-logD7.4-100,Clc1c(cc(Cl)cc1Cl)-c1cnc(nc1N)N1CCN(CC1)C,3.39
544
+ B-logD7.4-102,O(Cc1ccccc1)c1ccc(NC(Nc2ccc(cc2)C(C)(C)C)=N)cc1,3.46
545
+ B-logD7.4-103,O(CCCC)c1ccc(NC(Nc2ccc(OCCCC)cc2)=N)cc1,3.52
546
+ B-logD7.4-105,N(C(Nc1ccc(cc1)C(C)(C)C)=N)c1ccc(cc1)C(C)(C)C,3.65
547
+ B-logD7.4-106,N(C(Nc1ccc(cc1)C(CC)C)=N)c1ccc(cc1)C(CC)C,3.94
548
+ B-logD7.4-107,N(C(Nc1ccc(cc1)CCCC)=N)c1ccc(cc1)CCCC,4.1
549
+ B-logD7.4-109,N(C(Nc1ccc(cc1)CCCCCC)=N)c1ccc(cc1)CCCCCC,6.07
550
+ B-logD7.4-11,s1cc(S(=O)(=O)c2ccccc2CNCc2ncccc2)cc1S(=O)(=O)N,0.3
551
+ B-logD7.4-12,s1cc(cc1S(=O)(=O)N)C(=O)c1cc(CN(C)C)c(O)cc1,0.36
552
+ B-logD7.4-120,Oc1ccc(NC(=O)C)cc1,0.51
553
+ B-logD7.4-121,O=C(C)c1ccccc1,1.58
554
+ B-logD7.4-122,O=C1N=CN=C2NNC=C12,-0.44
555
+ B-logD7.4-123,Clc1cc2c(-n3c(nnc3C)CN=C2c2ccccc2)cc1,2.1
556
+ B-logD7.4-125,Ic1cc(cc(I)c1OCCN(CC)CC)C(=O)c1c2c(oc1CCCC)cccc2,6.1
557
+ B-logD7.4-129,n1ccn(c1)C(c1ccc(cc1)-c1ccccc1)c1ccccc1,4.77
558
+ B-logD7.4-13,s1cc(S(=O)(=O)c2ccc(cc2)CNC(C)(C)C)cc1S(=O)(=O)N,0.72
559
+ B-logD7.4-131,O=C1N(C)C(=O)N(c2ncn(c12)C)C,-0.07
560
+ B-logD7.4-133,ClC(Cl)C(=O)N[C@@H]([C@H](O)c1ccc([N+](=O)[O-])cc1)CO,1.14
561
+ B-logD7.4-134,Clc1ccc(cc1)C(CCN(C)C)c1ncccc1,1.41
562
+ B-logD7.4-136,Clc1ccc(cc1S(=O)(=O)N)C1(O)NC(=O)c2c1cccc2,1.11
563
+ B-logD7.4-14,S(=O)(=O)(c1ccc(O)cc1)c1cc(S(=O)(=O)N)oc1,0.79
564
+ B-logD7.4-140,Clc1cc2N=C(N3CCN(CC3)C)c3c(Nc2cc1)cccc3,3.06
565
+ B-logD7.4-141,O(C(=O)[C@H]1CC2N(C(CC2)[C@H]1C(OC)=O)C)c1ccccc1,1.05
566
+ B-logD7.4-145,F[C@@]12[C@H]([C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C,1.83
567
+ B-logD7.4-147,Oc1ccc(cc1)/C(=C(\CC)/c1ccc(O)cc1)/CC,5.07
568
+ B-logD7.4-149,O(C(c1ccccc1)c1ccccc1)CCN(C)C,1.34
569
+ B-logD7.4-15,s1cc(S(=O)(=O)c2cc(CN(CC)CC)c(O)cc2)cc1S(=O)(=O)N,0.81
570
+ B-logD7.4-151,Oc1cc2CC[C@H]3[C@@H]4CC[C@H](O)[C@]4(CC[C@@H]3c2cc1)C,4.01
571
+ B-logD7.4-152,O=C(N(C1CCN(CC1)CCc1ccccc1)c1ccccc1)CC,2.91
572
+ B-logD7.4-155,Clc1c2O[C@]3([C@@H](CC(=O)C=C3OC)C)C(=O)c2c(OC)cc1OC,2.18
573
+ B-logD7.4-156,Clc1ccc(cc1)C1(O)CCN(CC1)CCCC(=O)c1ccc(F)cc1,2.98
574
+ B-logD7.4-157,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)CO)[C@]4(C[C@@H]3O)C)CCC2=C1)C,1.55
575
+ B-logD7.4-16,s1cc(S(=O)(=O)c2cc(ccc2)CNC(C)C)cc1S(=O)(=O)N,0.91
576
+ B-logD7.4-160,S1c2c(N(c3c1cccc3)C[C@@H](CN(C)C)C)cc(OC)cc2,2.77
577
+ B-logD7.4-161,O=C(Nc1c(cccc1C)C)CN(CC)CC,1.71
578
+ B-logD7.4-162,Clc1cc2c(cc1)C(c1ncccc1CC2)=C1CCN(CC1)C(OCC)=O,4.4
579
+ B-logD7.4-164,Clc1ccccc1C1=NC(O)C(=O)N(c2c1cc(Cl)cc2)C,2.72
580
+ B-logD7.4-167,OCCn1c(ncc1[N+](=O)[O-])C,-0.02
581
+ B-logD7.4-168,O(CC(N)C)c1c(cccc1C)C,0.47
582
+ B-logD7.4-169,c12c(cccc1)cccc2,3.37
583
+ B-logD7.4-17,s1cc(S(=O)(=O)c2ccc(cc2)CNCCCC)cc1S(=O)(=O)N,2.1
584
+ B-logD7.4-171,O(C(=O)C=1C(C(C(OC)=O)=C(NC=1C)C)c1ccccc1[N+](=O)[O-])C,3.17
585
+ B-logD7.4-174,s1cc(nc1CN(C)C)CSCCN\C(\NC)=C\[N+](=O)[O-],-0.52
586
+ B-logD7.4-175,S(=O)(Cc1ncc(C)c(OC)c1C)c1[nH]c2c(n1)cc(OC)cc2,2.3
587
+ B-logD7.4-176,O=C1N(CCCCC(=O)C)C(=O)N(c2ncn(c12)C)C,0.29
588
+ B-logD7.4-177,O=C1Nc2cccnc2N(c2c1cccc2)C(=O)CN1CCN(CC1)C,-0.61
589
+ B-logD7.4-179,O=C1C=C2CC[C@@H]3[C@@H]([C@]2(C=C1)C)C(=O)C[C@]1([C@H]3CC[C@]1(O)C(=O)CO)C,1.53
590
+ B-logD7.4-18,s1cc(cc1S(=O)(=O)N)C(=O)c1cc(CN(CC)CC)c(O)cc1,2.3
591
+ B-logD7.4-181,O(CC(O)CNCCC)c1ccccc1C(=O)CCc1ccccc1,1.81
592
+ B-logD7.4-182,O(CC(O)CNC(C)C)c1c2c(ccc1)cccc2,1.26
593
+ B-logD7.4-184,n1c2c(cccc2)ccc1,2.03
594
+ B-logD7.4-19,s1cc(cc1S(=O)(=O)N)C(=O)c1ccc(cc1)CN1CCN(CC1)C,2.3
595
+ B-logD7.4-191,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@H](O)[C@]4(CC3)C)CCC2=C1)C,3.29
596
+ B-logD7.4-192,O(C(=O)c1ccc(NCCCC)cc1)CCN(C)C,2.29
597
+ B-logD7.4-193,ClC(Cl)C(=O)N[C@@H]([C@H](O)c1ccc(S(=O)(=O)C)cc1)CO,-0.27
598
+ B-logD7.4-194,S1c2c(N(c3c1cccc3)CCC1N(CCCC1)C)cc(SC)cc2,3.34
599
+ B-logD7.4-195,S(=O)(=O)(C)c1cc(C(=O)NCCN(CC)CC)c(OC)cc1,-0.09
600
+ B-logD7.4-196,s1cc(nc1N=C(N)N)CSCCN\C(=N\C)\NC#N,0.57
601
+ B-logD7.4-197,S=C(Oc1cc2c(cc1)cccc2)N(C)c1cc(ccc1)C,5.4
602
+ B-logD7.4-199,n1c(N)c2nc(-c3ccccc3)c(nc2nc1N)N,1.21
603
+ B-logD7.4-200,Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C(Cl)Cl,0.43
604
+ B-logD7.4-201,S1c2c(N(c3c1cccc3)CCCN(C)C)cc(cc2)C(F)(F)F,3.61
605
+ B-logD7.4-202,O(C)c1c(OC)cc(cc1OC)Cc1cnc(nc1N)N,0.63
606
+ B-logD7.4-203,s1cc(nc1N=C(N)N)-c1[nH]c(nc1)C,0.74
607
+ B-logD7.4-206,Clc1cc(O)ccc1,2.5
608
+ B-logD7.4-207,S(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.09
609
+ B-logD7.4-209,Clc1cc2OCOc2cc1COC(=O)N1CCC2(N(CN(CC(O)=O)C2=O)c2ccccc2)CC1,0.7
610
+ B-logD7.4-21,s1cc(cc1S(=O)(=O)N)C(=O)c1cc(ccc1)CNCC(C)C,2.63
611
+ B-logD7.4-212,Clc1cc2OCOc2cc1CNCCCn1c2c(nc1O)cccc2,1.8
612
+ B-logD7.4-213,O1c2cc(ccc2OC1)CN1CCC2(N(CNC2=O)c2ccccc2)CC1,2.2
613
+ B-logD7.4-214,O(C)c1cc(CC(=O)N2CCC(n3c4c(nc3O)cccc4)CC2)c([N+](=O)[O-])cc1OC,2.4
614
+ B-logD7.4-215,O1c2cc(CN3CCC(n4c5c(nc4O)cccc5)CC3)c([N+](=O)[O-])cc2OC1,2.4
615
+ B-logD7.4-216,O=C1NCN(C12CCN(CC2)C(OCc1cccnc1)=O)c1ccccc1,2.5
616
+ B-logD7.4-217,Clc1cc(OC)ccc1CN1CCC(n2c3c(nc2O)cccc3)CC1,2.5
617
+ B-logD7.4-218,Clc1cc2OCOc2cc1CN1CCC(n2c3cc(ccc3nc2O)C)CC1,2.6
618
+ B-logD7.4-219,s1nc2cc(ccc2n1)CN1CCC2(N(CNC2=O)c2ccccc2)CC1,2.6
619
+ B-logD7.4-220,O1c2cc(ccc2OC1)CNC(=O)N1CCC2(N(CNC2=O)c2ccccc2)CC1,2.8
620
+ B-logD7.4-221,O(c1cc(ccc1)CN1CCC2(N(CNC2=O)c2ccccc2)CC1)c1ccccc1,2.9
621
+ B-logD7.4-222,O1c2cc(CN3CCC(n4c5c(nc4O)cccc5)=CC3)c([N+](=O)[O-])cc2OC1,2.9
622
+ B-logD7.4-223,Clc1cc2OCOc2cc1CN1CCC2(N(CN(CC(=O)NC)C2=O)c2ccccc2)CC1,2.9
623
+ B-logD7.4-224,Clc1cc2OCOc2cc1COC(=O)N1CCC2(N(CNC2=O)c2ccccc2)CC1,2.9
624
+ B-logD7.4-225,O(C)c1cc(\C=C\C(=O)N2CCC(n3c4c(nc3O)cccc4)CC2)c([N+](=O)[O-])cc1OC,3
625
+ B-logD7.4-226,Clc1cc2OCOc2cc1CN1CCC2(N(CNC2=O)c2ccccc2)CC1,3
626
+ B-logD7.4-227,Clc1cc2OCOc2cc1CN1CCC(n2c3c(nc2O)cccc3)CC1,3
627
+ B-logD7.4-228,O(C)c1cc(\C=C\C(=O)N2CCC3(N(CNC3=O)c3ccccc3)CC2)c([N+](=O)[O-])cc1OC,3
628
+ B-logD7.4-229,Brc1cc2c([nH]cc2CC(=O)N2CCN(CC2)c2c3nonc3c([N+](=O)[O-])cc2)cc1,3
629
+ B-logD7.4-230,O1c2cc(COC(=O)N3CCC4(N(CNC4=O)c4ccccc4)CC3)c([N+](=O)[O-])cc2OC1,3.1
630
+ B-logD7.4-231,Clc1cc2OCOc2cc1COC(=O)N1CCC2(N(CN(CC(=O)NC)C2=O)c2ccccc2)CC1,3.1
631
+ B-logD7.4-232,O1c2cc(\C=C\C(=O)N3CCC4(N(CNC4=O)c4ccccc4)CC3)c([N+](=O)[O-])cc2OC1,3.1
632
+ B-logD7.4-233,Clc1cc2OCOc2cc1COC(=O)NCCn1c2c(nc1O)cccc2,3.2
633
+ B-logD7.4-234,s1nc2cc(ccc2n1)COC(=O)N1CCC2(N(CNC2=O)c2ccccc2)CC1,3.4
634
+ B-logD7.4-235,Clc1cc(Cl)ccc1-c1[nH]nc(c1)C1CCN(CC1)C(=O)NCCn1c(ncc1[N+](=O)[O-])C,3.4
635
+ B-logD7.4-236,Clc1cc2OCOc2cc1COC(=O)N1CCC(n2c3cc(ccc3nc2O)C)CC1,3.4
636
+ B-logD7.4-237,O1c2cc(ccc2OC1)COC(=O)N1CCC2(N(CNC2=O)c2ccccc2)CC1,3.7
637
+ B-logD7.4-243,Clc1cc2OCOc2cc1COC(=O)N1CCC(n2c3c(nc2O)cccc3)CC1,4.2
638
+ B-logD7.4-247,Clc1cc2nccc(NCCCN3CCN(CC3)CCCN[C@H]3NCc4c(C3)cccc4)c2cc1,1.68
639
+ B-logD7.4-254,s1c2c(nc1O)c(O)ccc2CCNCCCCCCOCCc1ccccc1,2.73
640
+ B-logD7.4-258,S1c2c(NC1=O)c(O)ccc2CCNCCCSCCOCCc1ccccc1,2.92
641
+ B-logD7.4-260,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)CCOCCc1ccccc1,1.37
642
+ B-logD7.4-262,s1c2c(nc1O)c(O)ccc2CCNCCOCCCOCCc1ccccc1,2.06
643
+ B-logD7.4-263,s1c2c(nc1O)c(O)ccc2CCNCCNC(=O)CCOCCc1ccccc1,1.34
644
+ B-logD7.4-264,S1c2c(NC1=O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1ccccc1,2.51
645
+ B-logD7.4-265,s1c2c(nc1O)c(O)ccc2CCNCCNCCCOCCc1ccccc1,0.88
646
+ B-logD7.4-266,s1c2c(nc1O)c(O)ccc2CCNCCC(F)(F)CCCOCCc1ccccc1,3.26
647
+ B-logD7.4-267,s1c2c(nc1O)c(O)ccc2CCNCCSCCCOCCc1ccccc1,2.86
648
+ B-logD7.4-268,s1c2c(nc1O)c(O)ccc2CCNCCNS(=O)(=O)CCOCCc1ccccc1,1.56
649
+ B-logD7.4-269,s1c2c(nc1O)c(O)ccc2CCNCC(CSCCOCCc1ccccc1N)(C)C,3.44
650
+ B-logD7.4-270,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)CCOCCc1ccccc1N,1.17
651
+ B-logD7.4-271,s1c2c(nc1O)c(O)ccc2CCNCCNC(=O)CCCOCCc1ccccc1,1.55
652
+ B-logD7.4-272,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)CCOCCc1ccccc1[N+](=O)[O-],1.37
653
+ B-logD7.4-273,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)CCNCCOc1ccccc1,0.9
654
+ B-logD7.4-276,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1ccc(F)cc1,2.67
655
+ B-logD7.4-277,s1c2c(nc1O)c(O)ccc2CCNCCNC(=O)CCOCCCc1ccccc1,1.91
656
+ B-logD7.4-278,S1c2c(NC1=O)c(O)ccc2CCNCCCS(=O)(=O)CCCOCCc1ccccc1,1.5
657
+ B-logD7.4-279,s1c2c(nc1O)c(O)ccc2CCNCCSCCCOCCc1ccc([N+](=O)[O-])cc1,3.29
658
+ B-logD7.4-280,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1ccc([N+](=O)[O-])cc1,2.32
659
+ B-logD7.4-281,s1c2c(nc1O)c(O)ccc2CCNCCSCCCOCCc1ncccc1,1.75
660
+ B-logD7.4-282,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)CCOCCc1c2c(ccc1)cccc2,2.54
661
+ B-logD7.4-283,s1c2c(nc1O)c(O)ccc2CCNCCN(C(=O)CCOCCc1ccccc1)C,1.52
662
+ B-logD7.4-285,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)CCOCCOc1ccccc1,1.13
663
+ B-logD7.4-286,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1ncccc1,0.95
664
+ B-logD7.4-287,Brc1ccc(cc1)CCOCCCS(=O)(=O)CCNCCc1c2sc(O)nc2c(O)cc1,3.36
665
+ B-logD7.4-288,s1c2c(nc1O)c(O)ccc2CCNCCSCCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1,3.52
666
+ B-logD7.4-290,s1c2c(nc1O)c(O)ccc2CCNCCCSCCOCCCc1ccccc1,2.8
667
+ B-logD7.4-291,s1c2c(nc1O)c(O)ccc2CCNCCSCCCOCCCc1ccccc1,3.61
668
+ B-logD7.4-293,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)CCOCCCc1ccccc1,2.1
669
+ B-logD7.4-295,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1,2.88
670
+ B-logD7.4-296,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCCCc1ccccc1,3.62
671
+ B-logD7.4-297,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCCc1ccccc1,3.13
672
+ B-logD7.4-298,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1ccc(O)cc1,1.91
673
+ B-logD7.4-299,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)CCSCCc1ccccc1,2.34
674
+ B-logD7.4-300,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1ccc(cc1)C(=O)N,1.1
675
+ B-logD7.4-302,s1c2c(nc1O)c(O)ccc2CCNCCCNS(=O)(=O)CCOCCc1ccccc1,1.22
676
+ B-logD7.4-303,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)NCCOCc1ccccc1,1.11
677
+ B-logD7.4-304,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)NCCOCCc1ccccc1,1.46
678
+ B-logD7.4-305,s1c2c(nc1O)c(O)ccc2CCNCCNS(=O)(=O)CCCOCCc1ccccc1,1.83
679
+ B-logD7.4-307,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)CCOCc1ccccc1,1.15
680
+ B-logD7.4-308,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1nccc2c1cccc2,2.35
681
+ B-logD7.4-309,s1c2c(nc1O)c(O)ccc2CCNCCNS(=O)(=O)CCOCCCc1ccccc1,2.22
682
+ B-logD7.4-310,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)CCOCCc1cc(SC)ccc1,1.63
683
+ B-logD7.4-311,s1c2c(nc1O)c(O)ccc2CCNCCCN(S(=O)(=O)CCOCCc1ccccc1)C,1.24
684
+ B-logD7.4-312,s1cnc(C)c1CCOCCCS(=O)(=O)CCNCCc1c2sc(O)nc2c(O)cc1,1.44
685
+ B-logD7.4-313,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCNc1ccccc1,1.98
686
+ B-logD7.4-314,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1ncc(cc1)C,1.56
687
+ B-logD7.4-315,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1ccc(NS(=O)(=O)C)cc1,1.34
688
+ B-logD7.4-316,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1oc2c(c1)cccc2,2.86
689
+ B-logD7.4-317,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1ccc(cc1)C#N,2
690
+ B-logD7.4-319,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)NCCSCCc1ccccc1,1.77
691
+ B-logD7.4-320,s1c2c(nc1O)c(O)ccc2CCNCCCNS(=O)(=O)CCOCc1c2c(ccc1)cccc2,1.69
692
+ B-logD7.4-321,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)NCCOCCc1ccc(F)cc1,1.57
693
+ B-logD7.4-322,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCc1ccccc1C,2.84
694
+ B-logD7.4-323,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOCCSc1ccccc1,2.68
695
+ B-logD7.4-324,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCOC[C@H](C)c1ccccc1,2.32
696
+ B-logD7.4-325,s1c2c(nc1O)c(O)ccc2CCN(CCCOCCOCCc1ccccc1)C,2.44
697
+ B-logD7.4-326,s1c(ccc1C)CCCOCCS(=O)(=O)CCCNCCc1c2sc(O)nc2c(O)cc1,2.41
698
+ B-logD7.4-327,s1c2c(nc1O)c(O)ccc2CCN(CCCOCCOCCc1ccccc1)CCC,2.74
699
+ B-logD7.4-328,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)NCCOCCc1cc(ccc1)C(F)(F)F,2.62
700
+ B-logD7.4-329,s1c2c(nc1O)c(O)ccc2CCNCCNS(=O)(=O)CCOCCc1cc(cc(c1)C)C,2.59
701
+ B-logD7.4-330,s1c2c(nc1O)c(O)ccc2CCN(CCN(C(=O)CCOCCc1ccccc1)C)C,2.59
702
+ B-logD7.4-331,s1c2c(nc1O)c(O)ccc2CCNCCS(=O)(=O)CCCO[C@H](Cc1ccccc1)C,1.81
703
+ B-logD7.4-332,Clc1cc(ccc1)CCOCCNS(=O)(=O)CCCNCCc1c2sc(O)nc2c(O)cc1,1.92
704
+ B-logD7.4-333,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)NCCOCCSc1ccccc1,1.84
705
+ B-logD7.4-334,s1c2c(nc1O)c(O)ccc2CCNCCCS(=O)(=O)NCCOCCc1ccc(cc1)C,2.07
706
+ B-logD7.4-335,n1-2c(ccc1)C(=Nc1c-2cccc1)NCCCN1CCN(CC1)CCCNC1=Nc2c(-n3c1ccc3)cccc2,2.52
707
+ B-logD7.4-336,O(C)c1cc2-n3c(ccc3)C(=Nc2cc1)NCCCNCCCNC1=Nc2c(-n3c1ccc3)cc(OC)cc2,2.58
708
+ B-logD7.4-337,O(C)c1cc2N=C(NCCCNCCCNC3=Nc4cc(OC)ccc4-n4c3ccc4)c3n(-c2cc1)ccc3,2.76
709
+ B-logD7.4-338,O(C)c1cc2-n3c(ccc3)C(=Nc2cc1)NCCCN(CCCNC1=Nc2c(-n3c1ccc3)cc(OC)cc2)C,3.41
710
+ B-logD7.4-339,O(C)c1cc2N=C(NCCCN(CCCNC3=Nc4cc(OC)ccc4-n4c3ccc4)C)c3n(-c2cc1)ccc3,3.55
711
+ B-logD7.4-340,O(C)c1cc2N=C(NCCCN3CCN(CC3)CCCNC3=Nc4cc(OC)ccc4-n4c3ccc4)c3n(-c2cc1)ccc3,3.72
712
+ B-logD7.4-341,n1-2c(ccc1)C(=Nc1c-2cccc1)NCCCN(CCCNC1=Nc2c(-n3c1ccc3)cccc2)C,4.12
713
+ B-logD7.4-342,Clc1cc2-n3c(ccc3)C(=Nc2cc1)NCCCN(CCCNC1=Nc2c(-n3c1ccc3)cc(Cl)cc2)C,4.44
714
+ B-logD7.4-343,O(C)c1cc2-n3c(ccc3)C(=Nc2cc1)NCCCN1CCN(CC1)CCCNC1=Nc2c(-n3c1ccc3)cc(OC)cc2,4.67
715
+ B-logD7.4-344,O(C)c1nc2-n3c(ccc3)C(=Nc2cc1)NCCCN1CCN(CC1)CCCNC1=Nc2ccc(OC)nc2-n2c1ccc2,4.73
716
+ B-logD7.4-345,Clc1cc2-n3c(ccc3)C(=Nc2cc1)NCCCN1CCN(CC1)CCCNC1=Nc2c(-n3c1ccc3)cc(Cl)cc2,4.92
717
+ B-logD7.4-347,Clc1cc2-n3c(ccc3)C(=Nc2cc1)NCCCNCCCNC1=Nc2c(-n3c1ccc3)cc(Cl)cc2,5.06
718
+ B-logD7.4-348,Clc1n-2c(cc1)C(=Nc1cc(OC)ccc1-2)NCCCN1CCN(CC1)CCCNC1=Nc2cc(OC)ccc2-n2c1ccc2Cl,5.74
719
+ B-logD7.4-351,Fc1cc(F)cc(F)c1CN1c2c(cccc2)[C@](NCC1=O)([C@H](Oc1nc(cc(n1)C)C)C(O)=O)c1ccccc1,0.4
720
+ B-logD7.4-352,Fc1cc(F)cc(F)c1CN1c2c(cccc2)[C@](NCC1=O)([C@H](Oc1nc(cc(n1)C)C)C(O)=O)c1cc(ccc1)-c1ccccc1,1.8
721
+ B-logD7.4-353,Fc1cc(F)cc(F)c1CN1c2c(cccc2)[C@](NCC1=O)([C@H](Oc1cc(cc(c1)C)C)C(O)=O)c1ccccc1,2.1
722
+ B-logD7.4-354,Fc1cc(F)cc(F)c1CN1c2c(cccc2)[C@](NCC1=O)([C@H](Oc1nc(cc(n1)C)C)C(O)=O)c1cc(ccc1)CCCC,2.3
723
+ B-logD7.4-355,Fc1c(NC(=O)Cc2[nH]nc(Nc3ncnc4c3cc(OC)c(OCCCN(CCO)CC)c4)c2)cccc1F,1.9
724
+ B-logD7.4-356,Fc1c(NC(=O)Cc2[nH]nc(Nc3ncnc4c3cc(OC)c(OCCCN3CCC[C@@H]3CO)c4)c2)cccc1F,2
725
+ B-logD7.4-357,Fc1c(NC(=O)Cc2[nH]nc(Nc3ncnc4c3ccc(OCCCN3CCC[C@@H]3CO)c4)c2)cccc1F,2.1
726
+ B-logD7.4-358,Fc1cc(NC(=O)Cc2[nH]nc(Nc3ncnc4c3cc(OC)c(OCCCN3CCC(CC3)CO)c4)c2)ccc1,2.1
727
+ B-logD7.4-359,Fc1cc(NC(=O)Cc2[nH]nc(Nc3ncnc4c3cc(OC)c(OCCCN(CCO)CC)c4)c2)ccc1,2.1
728
+ B-logD7.4-360,Fc1c(NC(=O)Cc2[nH]nc(Nc3ncnc4c3cc(OC)c(OCCCN(CCC)CCO)c4)c2)cccc1F,2.3
729
+ B-logD7.4-4,OC(=O)[C@H]1N(CCC1)C(=O)[C@@H](N[C@@H](CCc1ccccc1)C(O)=O)CCCCN,-3.4
730
+ B-logD7.4-53,O(COC)C1CCN(CC1)C(=O)[C@@H](O[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCCC(O)=O)CC1CCCCC1)Cc1ccccc1,2.8
731
+ B-logD7.4-54,O(COC)C1CCN(CC1)C(=O)[C@@H](O[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCC(N)(C)C)CC1CCCCC1)Cc1ccccc1,3.5
732
+ B-logD7.4-56,o1nc(nc1N)NCCNC(=O)[C@H](C(C)C)C[C@H](O)[C@@H](NC(=O)[C@@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)CCCC)CC1CCCCC1,4.4
733
+ B-logD7.4-58,O1CC[N+]([O-])(CC1)CCCNC(=O)[C@H](C(C)C)C[C@H](O)[C@@H](NC(=O)[C@@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)CCCC)CC1CCCCC1,3.6
734
+ B-logD7.4-60,O1CC[N+]([O-])(CC1)CCNC(=O)[C@H](C(C)C)C[C@H](O)[C@@H](NC(=O)[C@@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)CCCC)CC1CCCCC1,4.07
735
+ B-logD7.4-65,O(COC)C1CCN(CC1)C(=O)[C@@H](N[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCC(N)(C)C)CC1CCCCC1)Cc1ccccc1,3.8
736
+ B-logD7.4-71,o1nc(nc1N)NCCNC(=O)[C@H](C(C)C)C[C@H](O)[C@@H](NC(=O)[C@@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)CCCC)CC1CCCCC1,4.11
737
+ B-logD7.4-73,O(COC)C1CCN(CC1)C(=O)[C@@H](N[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCCN)CC1CCCCC1)Cc1ccccc1,3.5
738
+ B-logD7.4-74,O(COC)C1CCN(CC1)C(=O)[C@@H](O[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCCCNC(=O)C)CC1CCCCC1)Cc1ccccc1,4.3
739
+ B-logD7.4-75,O(COC)C1CCN(CC1)C(=O)[C@@H](O[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCCCNC(=O)N)CC1CCCCC1)Cc1ccccc1,4.2
740
+ B-logD7.4-78,O(COC)C1CCN(CC1)C(=O)[C@@H](O[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCCC\N=C(/NC#N)\N)CC1CCCCC1)Cc1ccccc1,4.5
741
+ B-logD7.4-79,O(COC)C1CCN(CC1)C(=O)[C@@H](O[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCCC\N=C(/NC#N)\NC)CC1CCCCC1)Cc1ccccc1,4.4
742
+ B-logD7.4-8,S(=O)(=O)(c1cc(CN(C)C)c(O)cc1)c1cc(S(=O)(=O)N)oc1,0.11
743
+ B-logD7.4-81,O(COC)C1CCN(CC1)C(=O)[C@@H](O[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCCCNc1nc([nH]n1)N)CC1CCCCC1)Cc1ccccc1,4.2
744
+ B-logD7.4-82,O(COC)C1CCN(CC1)C(=O)[C@@H](O[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCCNc1nc([nH]n1)N)CC1CCCCC1)Cc1ccccc1,4
745
+ B-logD7.4-85,O(COC)C1CCN(CC1)C(=O)[C@@H](N[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCC(O)=O)CC1CCCCC1)Cc1ccccc1,2.8
746
+ B-logD7.4-86,O(COC)C1CCN(CC1)C(=O)[C@@H](N[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCCCN)CC1CCCCC1)Cc1ccccc1,3.3
747
+ B-logD7.4-87,O(COC)C1CCN(CC1)C(=O)[C@@H](N[C@@H](CCCC)C(=O)N[C@H]([C@@H](O)C[C@@H](C(C)C)C(=O)NCCCNCCO)CC1CCCCC1)Cc1ccccc1,3.5
748
+ B-logD7.4-9,s1cc(cc1S(=O)(=O)N)C(=O)c1ccc(cc1)CNC,0.14
749
+ B-logD7.4-93,N(C(Nc1ccccc1C)=N)c1ccccc1C,0.7
750
+ B-logD7.4-94,N(C(Nc1ccc(cc1)CC)=N)c1ccc(cc1)CC,1.7
751
+ B-logD7.4-97,N(C(Nc1ccc(cc1)C(C)C)=N)c1ccc(cc1)C(C)C,2.72
752
+ B-logD7.4-99,N(C(Nc1ccc(cc1)C(CC)C)=N)c1c2c3c(CCc3ccc2)cc1,3.31
753
+ C-logD7.4-11,S(=O)(=O)(Nc1cc2c(N=C(NC2=O)N)cc1)c1ccc(cc1)C(=O)N[C@@H](CCC(OCC)=O)C(OCC)=O,2.46
754
+ C-logD7.4-13,O=C(N1CCc2c1cc1c(nc(cc1C)C)c2)C,2.64
755
+ C-logD7.4-135,o1c(nnc1-c1occc1)-c1cc(NC(=O)CCC2CCCCC2)ccc1,6.84
756
+ C-logD7.4-14,Clc1sc(cc1)-c1oc(nn1)NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,2.83
757
+ C-logD7.4-15,O(CCCON1C(NC(=NC1=N)N)(C)C)c1ccccc1C,2.83
758
+ C-logD7.4-16,O(N1C(N=C(N=C1N)N)(C)C)CCc1cc2c(cc1)cccc2,2.92
759
+ C-logD7.4-17,O(C)c1ccc(Nc2ccccc2NC(=O)c2ccc(O)nc2)cc1,2.92
760
+ C-logD7.4-18,O(CCCON1C(NC(=NC1=N)N)(C)C)c1ccc(cc1CCC)C(=O)C,2.92
761
+ C-logD7.4-19,s1cccc1CNC(=O)c1n2c(nc1C)C=CC=C2,2.92
762
+ C-logD7.4-20,O1c2cc(ccc2OC1)CNC(=O)c1n2c(nc1C)C=CC=C2,3.02
763
+ C-logD7.4-21,o1cccc1CNC(=O)c1n2C=C(C=Cc2nc1C)C,3.02
764
+ C-logD7.4-22,o1c(ccc1[N+](=O)[O-])C(=O)NNC(=O)c1cc2c(cc1)cccc2,3.02
765
+ C-logD7.4-23,ClC1=Nn2c(nnc2C(F)(F)F)C=C1,3.11
766
+ C-logD7.4-24,Fc1ccc(Oc2cc(cnc2)-c2cc3nc([nH]c3cc2)N)cc1,3.11
767
+ C-logD7.4-25,s1c2cc(OC)ccc2cc1C(=O)Nc1ccc(cc1)C1CCN(CC1)C,3.11
768
+ C-logD7.4-26,O(CCCON1C(NC(=NC1=N)N)(C)C)c1cc(cc(c1)C)C,3.2
769
+ C-logD7.4-27,O=C(NCc1ccccc1)c1n2c(nc1C)C=CC=C2,3.2
770
+ C-logD7.4-31,O(C)c1ccc(cc1)CCNC(=O)c1n2c(nc1C)C=CC=C2,3.39
771
+ C-logD7.4-32,O=C(NCC(C)C)c1n2C=C(C=Cc2nc1C)C,3.39
772
+ C-logD7.4-33,Clc1cc(Cl)ccc1OCCCON1C(NC(=NC1=N)N)(C)C,3.39
773
+ C-logD7.4-36,Brc1n2C=CC=Nc2nc1-c1cc2OCOc2cc1,3.48
774
+ C-logD7.4-37,O(c1ccc(-n2ccnc2)cc1)c1nc(ncc1)N1C[C@@H](NCC1)Cc1ccccc1,3.58
775
+ C-logD7.4-4,n1cc(c2c(cccc2)c1)-c1ccc(cc1)CNCC1CCNC1,1.52
776
+ C-logD7.4-40,Clc1sc(cc1)C(=O)Nc1oc(nn1)-c1ccc(SC)cc1,3.76
777
+ C-logD7.4-41,Fc1ccc(cc1)-c1oc(nc1COCC(F)(F)F)C1CCN(CC1)CCc1ccc(cc1)C(N)=N,3.76
778
+ C-logD7.4-42,O(CC(=O)NCc1ccccc1)c1cc(nc2c1cc(OC)cc2)C,3.86
779
+ C-logD7.4-43,s1cccc1-c1nc2n(C=CC(=C2)C)c1NC(=O)Cc1ccc(OC)cc1,3.95
780
+ C-logD7.4-45,O(c1nc(ncc1C)N1C[C@@H](NCC1)Cc1ccccc1)c1ccc(-n2ccnc2)cc1,4.04
781
+ C-logD7.4-47,Clc1ccc(cc1)CNC(=O)c1n2c(nc1C)C=CC=C2,4.04
782
+ C-logD7.4-48,FC(F)(F)c1nc2n(C=CC=C2)c1C(=O)NCc1cc2OCOc2cc1,4.23
783
+ C-logD7.4-49,Clc1cc(ccc1)CNc1nnc(c2c1cccc2)C,4.32
784
+ C-logD7.4-5,s1c(ccc1CNc1cccnc1)-c1cc2c(cc1OC1CCNCC1)cncc2,1.9
785
+ C-logD7.4-50,FC(F)(F)c1nc2n(C=C(C=C2)C)c1C(=O)NCc1occc1,4.32
786
+ C-logD7.4-51,o1c(ccc1[N+](=O)[O-])C(=O)NNC(=O)c1ccc(cc1)COc1ccc(OCC)cc1,4.32
787
+ C-logD7.4-54,S(c1c2c(nc(nc2N)N)ccc1)c1cc2c(cc1)cccc2,4.41
788
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789
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816
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818
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819
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827
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828
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829
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830
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831
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833
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835
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836
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837
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962
+ O-163,O(CC)C(=O)NC(=N)c1cc2[nH]c(nc2cc1)Cc1[nH]c2c(n1)cccc2,1.5
963
+ O-164,O\N=C(/N)\c1cc2[nH]c(nc2cc1)-c1ncccc1,1.6
964
+ O-166,O\N=C(/N)\c1cc2[nH]c(nc2cc1)Cc1[nH]c2nccc(c2n1)C,1
965
+ O-17,Clc1ccc(OC(C(OCC)=O)(C)C)cc1,3.39
966
+ O-170,OC(=O)[C@H](C)c1ccc(cc1)CC(C)C,1.44
967
+ O-171,O(C(=O)c1ccc(N)cc1)CCN(CC)CC,0.43
968
+ O-173,O1c2c(cccc2)C(O)=C([C@@H](CC(=O)C)c2ccccc2)C1=O,1.12
969
+ O-174,[Br-].O1c2c(cccc2)C(c2c1cccc2)C(OCC[N+](C(C)C)(C(C)C)C)=O,-1.07
970
+ O-175,[Br-].[n+]1(c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)CC,-1.1
971
+ O-177,[Br-].O1c2c(cccc2)C(c2c1cccc2)C(OC1CC2[N+](C(C1)CC2)(C)C)=O,-1.45
972
+ O-18,Fc1cc2c(-n3c(CN(C)C2=O)c(nc3)C(OCC)=O)cc1,1.21
973
+ O-180,S(Cc1nc[nH]c1C)CC\N=C(\NC#N)/NC,0.33
974
+ O-185,Clc1cc(Cl)ccc1C1(OC(CO1)CCC)Cn1ncnc1,3.5
975
+ O-189,s1c(nnc1NS(=O)(=O)c1ccc(N)cc1)C,-1.11
976
+ O-19,S1[C@H]2N(C(C(O)=O)=C(C1)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1,-1.77
977
+ O-190,Clc1ccc(OC(n2ncnc2)C(=O)C(C)(C)C)cc1,2.77
978
+ O-191,Clc1cc(Cl)ccc1[C@@]1(O[C@H](CO1)COc1ccc(N2CCN(CC2)C(=O)C)cc1)Cn1ccnc1,4.33
979
+ O-192,S(=O)(=O)(NC(=O)NC1CCCCC1)c1ccc(cc1)CCNC(=O)c1ncc(nc1)C,1.91
980
+ O-193,O1[C@H](C)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)C(=O)[C@@]2(OC2)C[C@H](C)[C@H](O[C@@H]2O[C@@H](C[C@H](N(C)C)[C@H]2OC(=O)C)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)C)[C@@H](OC)C2)[C@@H](C)C1=O,3.2
981
+ O-194,n1ccn(c1)C,-0.06
982
+ O-195,O=C(C(C)(C)c1cccnc1)c1cccnc1,1.5
983
+ O-197,Oc1cccnc1,0.52
984
+ O-198,S(=O)(Cc1ncccc1)c1[nH]c2c(n1)cccc2,1.33
985
+ O-199,Clc1cc(Cl)ccc1C(OCc1ccc(Cl)cc1)Cn1ccnc1,5.25
986
+ O-2,OC(=O)[C@H]1CCn2c1ccc2C(=O)c1ccccc1,-0.27
987
+ O-20,S1[C@H]2N([C@H](C(O)=O)C1C)C(=O)[C@H]2NC(=O)COc1ccccc1,-0.62
988
+ O-201,[nH]1ccnc1C,-0.99
989
+ O-202,O(C(=O)C(=O)Nc1cc(ccc1)-c1nn[nH]n1)CCCC,-0.54
990
+ O-204,S=C(NC1CCCCC1)N1CCC(CC1)c1nc[nH]c1,2.59
991
+ O-205,S1(=O)(=O)N(C)C(C(=O)Nc2ncccc2)=C(O)c2c1cccc2,0.26
992
+ O-21,O=C1CC[C@@]2([C@@H]3[C@H]([C@H]4CC[C@@H](C(=O)C)[C@@]4(CC3)C)CCC2=C1)C,3.48
993
+ O-214,N(CCCN1c2c(CCc3c1cccc3)cccc2)(C)C,2.52
994
+ O-216,F[C@@]12[C@H]([C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C,1.74
995
+ O-221,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@@H]3O)C)CCC2=C1)C,1.89
996
+ O-224,S1c2c(N(CCN(C)C)C(=O)C(OC(=O)C)C1c1ccc(OC)cc1)cccc2,2.22
997
+ O-225,OC(=O)Cn1cc(cc1)C(=O)c1cc2c(cc1)cccc2,-0.23
998
+ O-227,OC(=O)Cn1cc(cc1)C(=O)c1ccc(cc1)C,-0.19
999
+ O-228,OC(=O)Cn1cc(cc1)C(=O)c1ccc(cc1)C(C)(C)C,0
1000
+ O-229,O(C)c1ccc(cc1)C(=O)c1ccn(c1)CC(O)=O,-0.96
1001
+ O-230,Clc1ccc(cc1)C(=O)c1ccn(c1)CC(O)=O,-0.29
1002
+ O-231,FC(F)(F)c1ccc(cc1)C(=O)c1ccn(c1)CC(O)=O,-0.05
1003
+ O-232,OC(=O)Cn1cc(cc1)C(=O)c1ccc([N+](=O)[O-])cc1,-0.72
1004
+ O-234,Clc1cc(ccc1)C(=O)c1ccn(c1)CC(O)=O,-0.39
1005
+ O-235,OC(=O)Cn1cc(c2c1cccc2)C(=O)c1ccccc1,-0.1
1006
+ O-236,OC(=O)Cn1cc(cc1C(=O)c1ccccc1)C(=O)c1ccccc1,-0.51
1007
+ O-237,O(C)c1ccc(cc1)C(=O)c1cc(n(c1)CC(O)=O)C(=O)c1ccccc1,0.12
1008
+ O-238,O(C)c1ccc(cc1)C(=O)c1cc(n(c1)CC(O)=O)C(=O)c1ccc(OC)cc1,0.39
1009
+ O-239,O(C)c1ccc(cc1)C(=O)c1n(ccc1)CC(O)=O,-0.87
1010
+ O-24,O=C1N(N(C)C(C)=C1N(C)C)c1ccccc1,0.63
1011
+ O-240,s1c2c(nc1-c1ccn(c1)CC(O)=O)cccc2,-0.35
1012
+ O-241,OC(=O)Cc1[nH]c(cc1)C(=O)c1ccccc1,-0.67
1013
+ O-242,OC(=O)Cn1cc(cc1)C(=O)c1ccccc1,-0.85
1014
+ O-267,O(C)c1cc2N([C@@H]3[C@@]4([C@H]5N(CC=C[C@@]5(CC)[C@@H](OC(=O)C)[C@]3(O)C(OC)=O)CC4)c2cc1[C@@]1(c2[nH]c3c(c2CCN2C[C@@](O)(C[C@H](C1)C2)CC)cccc3)C(OC)=O)C=O,0.45
1015
+ O-268,OC(CO)CO,-1.9
1016
+ O-27,O(CC(O)CNC(C)C)c1c2c(ccc1)cccc2,1.54
1017
+ O-270,O1C2C34C(C(N(CC3)C)Cc3c4c1c(O)cc3)C=CC2O,-0.44
1018
+ O-277,S(=O)(Cc1ncc(C)c(OC)c1C)c1[nH]c2cc(OC)ccc2n1,2.22
1019
+ O-289,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1,-2.56
1020
+ O-29,O=C1N(N(C)C(=C1)C)c1ccccc1,0.4
1021
+ O-298,Clc1cccc(Cl)c1Nc1ccccc1CC(O)=O,1.3
1022
+ O-3,Clc1cccc(Cl)c1\C=N\NC(N)=N,1.4
1023
+ O-303,O(C[C@H](O)CNC(C)C)c1ccccc1CC=C,0.86
1024
+ O-306,OC(=O)c1ccccc1N,-1.31
1025
+ O-308,O1[C@@H](CC)[C@](O)(C)[C@H](O)[C@H](C)\C(=N\OCOCCOC)\[C@@H](C[C@](O)(C)[C@H](O[C@H]2O[C@@H](C[C@@H](N(C)C)[C@H]2O)C)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@](OC)(C2)C)[C@H](C)C1=O)C,1.92
1026
+ O-310,S(=O)(=O)(Nc1ncccn1)c1ccc(N)cc1,-0.6
1027
+ O-314,n1cc(ccc1)[C@@H]1N(CCC1)C,0.45
1028
+ O-316,Clc1cc(ccc1)C(=O)[C@@H](NC(C)(C)C)C,2.61
1029
+ O-318,Clc1cc(C(=O)NCCN(CC)CC)c(OC)cc1N,0.41
1030
+ O-322,F[C@@]12[C@H]([C@@H]3C[C@H](C)[C@](O)(C(=O)CO)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C,2.1
1031
+ O-325,O1[C@@H]2[C@]34CCN([C@H](Cc5c3c1c(O)cc5)[C@]4(O)CCC2=O)CC=C,1.09
1032
+ O-33,O=C1NC(=N)N(C1)C,-2
1033
+ O-334,S(Cc1oc(cc1)CN(C)C)CCN\C(\NC)=C\[N+](=O)[O-],-0.53
1034
+ O-344,OC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1,-0.29
1035
+ O-347,Clc1ccc(cc1)-c1c(nc(nc1N)N)CC,2.44
1036
+ O-350,Clc1cc\2c(Sc3c(cccc3)/C/2=C/CCN(C)C)cc1,3.71
1037
+ O-352,O(Cc1ccccc1)C(=O)NC[C@@H]1C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3n(c1)C,3.5
1038
+ O-354,s1cccc1CC(=O)N[C@@]1(OC)[C@H]2SCC(COC(=O)N)=C(N2C1=O)C(O)=O,-0.6
1039
+ O-361,OC(=O)c1cc(N)ccc1,-2.38
1040
+ O-365,O=C1C=C2CC[C@H]3[C@H]([C@@]2(C=C1)C)C(=O)C[C@]1([C@@H]3CC[C@]1(O)C(=O)CO)C,1.44
1041
+ O-367,O(C)c1cc(ccc1OC)Cc1nccc2c1cc(OC)c(OC)c2,2.89
1042
+ O-37,O=C1NC(=O)NC1(c1ccccc1)c1ccccc1,2.34
1043
+ O-374,S(=O)(=O)(Nc1ccc(cc1)[C@H](O)CNC(C)C)C,-1.19
1044
+ O-377,Brc1cc2c(nc1)cccc2,2.91
1045
+ O-379,Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN(C)C,3.45
1046
+ O-38,S1SCCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)NC(C1)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N,-1.95
1047
+ O-381,O(C(=O)c1ccccc1)[C@H]1C[C@H]2N([C@H](CC2)[C@H]1C(OC)=O)C,1.07
1048
+ O-383,Clc1ccc(cc1)[C@H](N1CCN(CC1)CCOCCO)c1ccccc1,3.13
1049
+ O-385,s1c(cnc1NC(=O)C=1N(S(=O)(=O)c2c(cccc2)C=1O)C)C,0.12
1050
+ O-391,S1(=O)(=O)NC(=O)c2c1cccc2,-1
1051
+ O-396,Clc1ccccc1C1=NCC(=O)Nc2c1cc([N+](=O)[O-])cc2,2.45
1052
+ O-398,Clc1ccccc1C1=NC(O)C(=O)Nc2c1cc(Cl)cc2,2.39
1053
+ O-4,S1[C@H]2N(C(C(O)=O)=C(C1)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1,-1
1054
+ O-402,Fc1cc2c3[NH+]([C@@H](CCc3c1)C)[CH-]C(C(O)=O)=C2[O-],0.65
1055
+ O-404,Clc1cc2c(NC(=O)CN=C2c2ccccc2)cc1,3.01
1056
+ O-409,OC(=O)c1ccc(N)cc1,-1.77
1057
+ O-412,O1c2c3c4c(c(O)c2C)C(O)=C(NC(=O)C(=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)\C=C/O[C@]1(C)C3=O)C)\C(=C/NN1CCN(CC1)C)\C4=O,0.98
1058
+ O-414,F[C@H]1C2=CC(=O)C=CC2([C@H]2[C@@H]([C@H]3C[C@H](C)[C@@H](C(=O)CO)[C@@]3(C[C@H]2O)C)C1)C,2.1
1059
+ O-418,OC(=O)[C@H](NC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1,-0.98
1060
+ O-426,FC1=CC2=C([O-])C(=C[NH+]3[C@@H](COC(=C1N1CCN(CC1)C)[C-]23)C)C(O)=O,-0.34
1061
+ O-43,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,-3.1
1062
+ O-432,O(C[C@H](O)CNC(C)C)c1c2c(ccc1)cccc2,1.41
1063
+ O-434,Clc1cc(O)ccc1,2.56
1064
+ O-437,Fc1cc(F)ccc1-c1cc(C(O)=O)c(O)cc1,0.37
1065
+ O-440,OC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c2c([nH]c1)cccc2)Cc1ccccc1,-0.5
1066
+ O-448,Clc1ccc(cc1S(=O)(=O)N)C1(O)NC(=O)c2c1cccc2,0.78
1067
+ O-452,S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1,-1.85
1068
+ O-456,NC(=N)N1CCc2c(C1)cccc2,-0.87
1069
+ O-461,O=C1Nc2c(cc([N+](=O)[O-])cc2)C(=NC1)c1ccccc1,2.38
1070
+ O-464,OC[C@@H](NC(=O)[C@@H]1C=C2[C@H](N(C1)C)Cc1c3c2cccc3n(c1)C)CC,2.13
1071
+ O-466,O(C[C@H](O)CNC(C)(C)C)c1ccccc1C1CCCC1,2.06
1072
+ O-468,O[C@H]([C@@H](NC)C)c1ccccc1,-0.77
1073
+ O-471,O=C1N(C)C(=O)N(c2ncn(c12)C[C@@H](O)C)C,-0.07
1074
+ O-475,O(C)c1cc2c(nccc2[C@H](O)[C@@H]2N3C[C@@H]([C@H](C2)CC3)C=C)cc1,2.41
1075
+ O-479,Oc1c(CO)c(cnc1C)CO,-0.51
1076
+ O-483,s1cccc1C(=O)c1ccc(cc1)C(C(O)=O)C,-0.3
1077
+ O-485,N([C@@H](Cc1ccccc1)C)(CC#C)C,2.49
1078
+ O-490,S(=O)(=O)(c1ccc(N)cc1)c1ccc(N)cc1,0.68
1079
+ O-492,Fc1ccc(cc1)C[C@H](N(CC#C)C)C,2.7
1080
+ O-494,S(=O)(=O)(Nc1onc(C)c1C)c1ccc(N)cc1,-0.56
1081
+ O-499,OC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2,-0.4
1082
+ O-5,S(=O)(=O)(N)c1cc(cc(NCCCC)c1Oc1ccccc1)C(O)=O,-0.11
1083
+ O-507,O(CCNC[C@H](O)COc1c2c3c([nH]c2ccc1)cccc3)c1ccccc1OC,3.53
1084
+ O-509,Fc1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1N1CCNCC1,-0.5
1085
+ O-51,OC(=O)c1ccccc1,-1.25
1086
+ O-511,O=C1C=C2CC[C@@H]3[C@@H]([C@@]2(C=C1)C)[C@H](O)C[C@@]1([C@@H]3CC[C@]1(O)C(=O)CO)C,1.83
1087
+ O-521,Brc1[nH]c2c3c1C[C@@H]1N(C[C@@H](C=C1c3ccc2)C(=O)N[C@@]1(O[C@]2(O)N([C@H](CC(C)C)C(=O)N3[C@H]2CCC3)C1=O)C(C)C)C,4.2
1088
+ O-524,O(C(=O)c1ccc(N)cc1)CC,1.9
1089
+ O-53,O=C1NC(=O)NC(=O)C1(C)c1ccccc1,1.51
1090
+ O-531,O(C(=O)C=1C(C(C(OC)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)CC,3.5
1091
+ O-541,O=C(NCCN(CC)CC)c1ccc(N)cc1,-0.36
1092
+ O-543,O1[C@H]2[C@@]34[C@@H]([C@@H](N(CC3)C)Cc3c4c1c(O)cc3)C=C[C@H]2O,-0.06
1093
+ O-545,O(C[C@H](O)CNC(C)C)c1c2c3c([nH]c2ccc1)cccc3,1.58
1094
+ O-555,Oc1ccc(cc1C(=O)N)[C@H](O)CN[C@@H](CCc1ccccc1)C,1.08
1095
+ O-556,Fc1cc(ccc1-c1ccccc1)[C@@H](C(O)=O)C,0.91
1096
+ O-557,O1[C@H](CC)[C@](O)(C)[C@@H](O)[C@@H](C)C(=O)[C@H](C[C@](O)(C)[C@H](O[C@@H]2O[C@@H](C[C@@H](N(C)C)[C@H]2O)C)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@](OC)(C2)C)[C@@H](C)C1=O)C,1.14
1097
+ O-559,Fc1cc(F)ccc1[NH+]1c2nc(N3C[C@@H]4[C@H](C3)C4N)c(F)cc2C([O-])=C(C(O)=O)[CH-]1,0.25
1098
+ O-56,O=C1C[C@@H](O)[C@@H](\C=C/[C@H](O)CCCCC)[C@@H]1C\C=C/CCCC(O)=O,0.41
1099
+ O-560,OC[C@H](NC(=O)[C@@H]1C=C2[C@@H](N(C1)C)Cc1c3c2cccc3[nH]c1)C,1.54
1100
+ O-562,Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(O)=O)c1C,0.68
1101
+ O-563,n1c2c(CCCC2)c(N)c2c1cccc2,0.34
1102
+ O-566,S(=O)(=O)(N(CCC)CCC)c1ccc(cc1)C(O)=O,-0.23
1103
+ O-567,OC(=O)[C@H](C)c1cc(ccc1)C(=O)c1ccccc1,-0.11
1104
+ O-569,Fc1ccc(cc1)-c1c2c(n(C(C)C)c1\C=C\[C@H](O)C[C@@H](O)CC(O)=O)cccc2,1.14
1105
+ O-57,O=C1C[C@@H](O)[C@@H](\C=C/[C@H](O)CCCCC)[C@@H]1CCCCCCC(O)=O,0.78
1106
+ O-576,O(C)c1cc(N[C@@H](CCCN)C)c2ncccc2c1,1.17
1107
+ O-579,N(CCC=C1c2c(CCc3c1cccc3)cccc2)(C)C,2.8
1108
+ O-583,OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC,-3.62
1109
+ O-584,O1[C@@H](CC)[C@](O)(C)[C@H](O)[C@@H](N(C[C@@H](C[C@](O)(C)[C@H](O[C@@H]2O[C@@H](C[C@@H](N(C)C)[C@H]2O)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@](OC)(C2)C)[C@@H](C)C1=O)C)C)C,0.33
1110
+ O-585,Fc1cc2c([NH+](C3CC3)[CH-]C(C(O)=O)=C2[O-])cc1N1CCNCC1,-1.12
1111
+ O-586,S(=O)(=O)(Nc1ncccc1)c1ccc(\N=N\c2cc(C(O)=O)c(O)cc2)cc1,0.08
1112
+ O-587,Oc1cc2CC[C@H]3[C@H]4CC[C@](O)(C#C)[C@@]4(CC[C@@H]3c2cc1)C,3.42
1113
+ O-588,O(CCN(C)C)c1ccc(cc1)\C(=C(/CC)\c1ccccc1)\c1ccccc1,4.15
1114
+ O-59,O1C(CCC1n1c2N=CNC(=O)c2nc1)CO,-0.54
1115
+ O-592,n1c(N)c(\N=N\c2ccccc2)ccc1N,3.31
1116
+ O-593,OC(=O)C,-2.88
1117
+ O-62,O1C(C=CC1N1C=C(C)C(=O)NC1=O)CO,-0.72
1118
+ O-63,O1[C@](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)(CO)[C@@H](O)[C@H](O)[C@H]1CO,-3.34
1119
+ O-64,O1C(CO)C([N-][N+]#N)CC1N1C=C(C)C(=O)NC1=O,-0.58
1120
+ O-65,O=C1Nc2c(nccc2C)N(c2ncccc12)C1CC1,1.81
1121
+ O-67,O=C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@H](C(=O)C)[C@]4(CC3)C)CCC2=C1)C,3.48
1122
+ O-73,Clc1cc(NCc2occc2)c(cc1S(=O)(=O)N)C(O)=O,-0.9
1123
+ O-75,O(C)c1cc2c(cc(cc2)[C@@H](C(O)=O)C)cc1,0.3
1124
+ O-8,OC(=O)CC1(CCCCC1)CN,-2
1125
+ O-84,OC(=O)C(C)c1cc(ccc1)C(=O)c1ccccc1,0.1
1126
+ O-85,Fc1ccc(cc1)-c1c2c(n(C(C)C)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)cccc2,1.4
1127
+ O-88,O(CC(O)CNC(C)C)c1ccccc1CC=C,1
1128
+ O-9,O1CCC[C@H]1C(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1,1.14
1129
+ O-94,O1c2c(C=CC1=O)cccc2,1.415
1130
+ O-97,Clc1cccc(Cl)c1C=NN=C(N)N,1.67
1131
+ O-98,OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)CO,1.53