VaultChem commited on
Commit
9df227a
1 Parent(s): 170285f

update to CML 1.4.0

Browse files
Files changed (44) hide show
  1. deployment/FHE_timings.json +1 -1
  2. deployment/deployment_0/best_params_demo_0.json +1 -1
  3. deployment/deployment_0/client.zip +2 -2
  4. deployment/deployment_0/regression_0.png +0 -0
  5. deployment/deployment_0/server.zip +2 -2
  6. deployment/deployment_0/test.csv +619 -0
  7. deployment/deployment_0/train.csv +0 -0
  8. deployment/deployment_0/versions.json +1 -1
  9. deployment/deployment_1/best_params_demo_1.json +1 -1
  10. deployment/deployment_1/client.zip +2 -2
  11. deployment/deployment_1/regression_1.png +0 -0
  12. deployment/deployment_1/server.zip +2 -2
  13. deployment/deployment_1/test.csv +530 -0
  14. deployment/deployment_1/train.csv +0 -0
  15. deployment/deployment_1/versions.json +1 -1
  16. deployment/deployment_2/best_params_demo_2.json +1 -1
  17. deployment/deployment_2/client.zip +2 -2
  18. deployment/deployment_2/regression_2.png +0 -0
  19. deployment/deployment_2/server.zip +2 -2
  20. deployment/deployment_2/test.csv +436 -0
  21. deployment/deployment_2/train.csv +1739 -0
  22. deployment/deployment_2/versions.json +1 -1
  23. deployment/deployment_3/best_params_demo_3.json +1 -1
  24. deployment/deployment_3/client.zip +2 -2
  25. deployment/deployment_3/regression_3.png +0 -0
  26. deployment/deployment_3/server.zip +2 -2
  27. deployment/deployment_3/test.csv +40 -0
  28. deployment/deployment_3/train.csv +156 -0
  29. deployment/deployment_3/versions.json +1 -1
  30. deployment/deployment_4/best_params_demo_4.json +1 -1
  31. deployment/deployment_4/client.zip +2 -2
  32. deployment/deployment_4/regression_4.png +0 -0
  33. deployment/deployment_4/server.zip +2 -2
  34. deployment/deployment_4/test.csv +35 -0
  35. deployment/deployment_4/train.csv +135 -0
  36. deployment/deployment_4/versions.json +1 -1
  37. deployment/deployment_5/best_params_demo_5.json +1 -1
  38. deployment/deployment_5/client.zip +2 -2
  39. deployment/deployment_5/regression_5.png +0 -0
  40. deployment/deployment_5/server.zip +2 -2
  41. deployment/deployment_5/test.csv +612 -0
  42. deployment/deployment_5/train.csv +0 -0
  43. deployment/deployment_5/versions.json +1 -1
  44. requirements.txt +1 -1
deployment/FHE_timings.json CHANGED
@@ -1 +1 @@
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- {"XGB": [[[105, 6, 37.20693778991699], [105, 6, 35.34428858757019], [105, 6, 37.2830650806427], [85, 4, 13.173798084259033], [105, 2, 8.542397499084473], [105, 4, 17.998249530792236]], [[0.1559704232119744, 0.897851328230143], [0.10341718047857285, 0.9527195157697248], [0.11609367605659277, 0.8871980130370078], [0.10565379210897993, 0.9779407437173467], [0.07268084826007966, 0.9827499128733256], [0.12880629277037042, 0.9271080623278181]]], "SVR": [[[0.01, 0.1, 0.06072878837585449], [0.01, 0.0001, 0.054338932037353516], [0.01, 0.0001, 0.05757784843444824], [0.01, 0.1, 0.05663704872131348], [0.1, 0.001, 0.05373835563659668], [0.01, 0.001, 0.0582423210144043]], [[0.007699720908722056, 0.9999179907416972], [0.007754743773992465, 0.9999489939862338], [0.00954305425996474, 0.99978037179889], [0.010820483885872187, 0.9999680481558468], [0.01654155882523093, 0.9998339795155747], [0.01875583579391918, 0.9997520156670396]]]}
 
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+ {"XGB": [[[105, 5, 13.615243911743164], [105, 5, 13.590256929397583], [105, 5, 12.824962377548218], [45, 3, 2.6573433876037598], [45, 3, 2.833284616470337], [105, 5, 15.961253881454468]], [[0.084545488619516, 0.9487203084240405], [0.07106674355154313, 0.9797413552443313], [0.056083502187844234, 0.984314802433858], [0.08424127660691738, 0.9940753729325085], [0.2233741275380336, 0.8698149390127823], [0.1260172092626173, 0.9705662138083576]]], "SVR": [[[0.01, 0.2, 0.14487075805664062], [0.01, 0.001, 0.1422255039215088], [0.01, 0.001, 0.1269242763519287], [0.1, 0.001, 0.13776683807373047], [0.1, 0.001, 0.11979484558105469], [0.01, 0.1, 0.12511730194091797]], [[0.005850831134053783, 0.9999261449559377], [0.007976848464613004, 0.9999272030940591], [0.0367595933337843, 0.9999325279715529], [0.018082820743413622, 0.9999923321283797], [0.019263380861339344, 0.9998815083439322], [0.013508388340800412, 0.9997686657253034]]]}
deployment/deployment_0/best_params_demo_0.json CHANGED
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- {"C": 0.01, "dual": true, "epsilon": 0.1, "loss": "squared_epsilon_insensitive", "max_iter": 40000, "tol": 0.001}
 
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+ {"C": 0.01, "dual": true, "epsilon": 0.2, "loss": "squared_epsilon_insensitive", "max_iter": 40000, "tol": 0.01}
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+ Cc1cc(Oc2ncccn2)ccc1NC(=O)c1c(C)oc(C)c1C,0.675686709
123
+ O=C(NC1=NS(=O)(=O)c2ccccc21)c1cc(-c2ccc(F)cc2)no1,1.955577119
124
+ O=C(O)c1cc(/C=C/c2csnn2)nc2ccccc12,0.675686709
125
+ Cc1nc(N2CCOc3ccccc3C2)c2cnn(C)c2n1,1.797038905
126
+ CCSCc1nc(N)c2ccccc2n1,1.481471294
127
+ COCC(=O)Nc1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1,1.515582451
128
+ Nc1ccccc1-c1nc(C2CCCCCC2)no1,1.678336247
129
+ CC(C)c1c(-c2ccccc2)[n+]([O-])c2c([n+]1[O-])CCC2,0.675686709
130
+ O=C(NCc1nnc2n1-c1ccccc1CC2)c1ccc2ccccc2c1,1.456487497
131
+ O=c1cc2c(n[nH]1)-c1cnc(N3CCCCC3)nc1CC2,0.68690427
132
+ O=C(C1CC1)N1CCCC(C(=O)N2CCc3ccccc3C2Cc2ccccc2)C1,2.808403425
133
+ Cc1nc(O)cc(C2CCN(c3cnccn3)CC2)n1,0.675686709
134
+ N#Cc1cccc(CNCc2ccccn2)c1,0.675686709
135
+ COc1ccc(-c2nc(C3CCN(C(=O)c4sc(C)nc4C)CC3)[nH]c2C(N)=O)cc1,0.675686709
136
+ O=S(=O)(c1cn[nH]c1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,1.721192109
137
+ CCOc1cc(CN2CCc3c(N)nc(N4CCCC4)nc3C2)ccc1OC,1.424669336
138
+ Cc1oc(C)c(C(=O)Nc2ccn(C)n2)c1C,1.877521077
139
+ Cc1cc(C(=O)NC2CCN(C(=O)c3cc(C)sc3C)CC2)no1,0.990027899
140
+ Clc1ccc2c(Oc3cccnc3)ncnc2c1,1.222404291
141
+ O=C(Cc1csc(-c2ccccn2)n1)NC1CCCCCC1,1.939499285
142
+ Cc1cc(C)c(S(=O)(=O)Nc2ccccc2)c(C)c1,2.136016249
143
+ Cc1cc(C)n2nc(C)c(C(=O)NCC3CC3)c2n1,1.669707291
144
+ CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1ccc(Br)cc1,1.775384687
145
+ O=C(Cc1ccc2c(c1)CCC2)Nc1nc2ccccc2o1,2.052963129
146
+ Cc1nc(Nc2nccs2)cc(C2CN(c3ncccn3)C2)n1,1.481858091
147
+ CN(Cc1cccc(C#N)c1)Cc1ccccc1C#N,2.451204429
148
+ OCc1ccc(Cn2cc(-c3cc(F)ccc3-n3cccn3)nn2)cc1,1.19044376
149
+ Nc1ccc(Oc2ccccc2F)nc1,0.675686709
150
+ Cc1noc(C(C)C)c1C(=O)Nc1ccccn1,1.453914321
151
+ COc1ccc(CCC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,1.211093831
152
+ CCOc1cc(N2CCOC3(CCCC3)C2)ncn1,1.572999317
153
+ COc1cc2nc(N)sc2cc1OC,0.675686709
154
+ Nc1nnc(SCCSC2CCCCC2)n1C1CC1,1.685410295
155
+ [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,0.675686709
156
+ O=C(Nc1ccc2sccc2c1)N1CCCN(C(=O)Oc2ccccc2)CC1,1.893900404
157
+ CC(C)c1nc(S(=O)(=O)N2CC3(CC3)c3ccccc32)c[nH]1,2.897040673
158
+ Nc1nc(-c2ccccc2)nc2nc(C3CCCN(CC(=O)N4CCCC4)C3)ccc12,0.764250875
159
+ COc1ccc(CN2CCN(c3cc(C)nc(N)n3)CC2)cc1OC,0.675686709
160
+ Cc1nc2ccccc2c(C(=O)O)c1C,0.675686709
161
+ C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,2.219660482
162
+ CCNC1=N[C@@H]2[C@@H](O)[C@@H](O)[C@H](CO)O[C@@H]2S1,0.675686709
163
+ CNC(=O)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1,0.675686709
164
+ Cc1nc2cc(-c3nccn3C)nn2c(NCc2cccnc2)c1C,1.167524092
165
+ Cc1ccnc2[nH]c(CSCc3ccccc3)nc12,1.926254961
166
+ CCCN(C(=O)c1ccccc1N)C(C)C,0.675686709
167
+ CCOc1ccc(-c2csc(N)n2)cc1,2.008761938
168
+ Cc1nc(C)c(C)c(NCc2cc(-c3ccc(F)cc3)no2)n1,1.306875174
169
+ CC(C)(C)c1ccc(C2=NC3(CCNCC3)NC2=O)cc1,0.814247596
170
+ Cc1ncc(-c2ccc(C)c(S(=O)(=O)NCc3cnn(C)c3C)c2)o1,2.247226718
171
+ CC(C)c1nc(/C=C/c2cnn(C)c2)ncc1C(=O)O,0.675686709
172
+ Cc1nc(C)c(CNc2ncnn2C)s1,0.675686709
173
+ O=C(Nc1cncc(Cl)c1Cl)c1cccc(-n2cccn2)n1,1.995424577
174
+ Cc1ccc(C)c(-n2c(S)nnc2-c2ccc(O)cc2)c1,0.740204736
175
+ CCOc1ccccc1C(=O)N1CCC(c2nc(-c3ccc(OC)cc3)c(C(N)=O)[nH]2)CC1,2.017467417
176
+ CC(=O)c1ccc2c(c1)CCN(CCC1OCCO1)CC2,0.919025765
177
+ CCC(=O)N1CCCc2cc(C(O)CN3CCN(c4ccc(OC)cc4)CC3)ccc21,2.223900713
178
+ COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1,1.646945139
179
+ CN(C)c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12,2.216862327
180
+ C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21,0.675686709
181
+ Cc1nccn1CCNC(=O)C(C)(C)C,0.675686709
182
+ COc1ccccc1CNc1cn[nH]c(=O)c1Cl,0.675686709
183
+ O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCc2ccccc2C1,2.380354173
184
+ c1ccc(-n2cnc3cc(NCc4ccccn4)ccc32)cc1,1.355029856
185
+ O=C(COc1ccc2ccc(=O)oc2c1)Nc1cccc(COCc2ccco2)c1,1.889144768
186
+ Cn1nccc1CC1CCN(C2CCCC2)CC1,0.675686709
187
+ O=C(NCCN1CCC(O)(c2cccc(F)c2)CC1)c1cccc(F)c1,0.95927995
188
+ c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3ccc4cn[nH]c4c3)c2n1,1.985754205
189
+ CC(=O)N1CCC(CNc2nccc3cccnc23)CC1,0.675686709
190
+ COC(=O)c1ccc(NC(=O)N(C)Cc2ccccc2CN2CCCC2)cc1,1.25947442
191
+ O=c1c2cccnc2ncn1[C@H]1CCN(Cc2ccccc2)C1,0.675686709
192
+ NC(=O)CN1CCC(COc2ccccc2C(F)(F)F)CC1,1.110252917
193
+ CC(C)c1nnc(NCc2cc(F)cc(F)c2)o1,0.675686709
194
+ O=c1[nH]c2ccccc2n1C1CCN(Cc2nc(-c3ccsc3)no2)CC1,1.212400703
195
+ CCc1cc2c(N(C)CCO)ncnc2s1,1.866860112
196
+ O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1ccco1,0.908699432
197
+ Cc1nc(NCC(C)(C)c2ccccc2)n(C)n1,1.030721129
198
+ CC(C)C[C@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@@H](O)C(=O)NO,1.742921423
199
+ O=C(Nc1ccc2c(c1)OCCCO2)c1cnn(Cc2ccccc2)c1,0.781611782
200
+ Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1,1.616559529
201
+ CN(Cc1ccncc1)Cc1cc2ccccc2nc1O,1.187577119
202
+ NCCn1cc(NC(=O)c2ccccc2)cn1,0.675686709
203
+ CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1,0.894224095
204
+ CN(CCC1CCCCC1)C(=O)c1ccon1,1.606424362
205
+ NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,1.612222088
206
+ CCCN(CC)c1ccc(C(=O)N2CCCN(C(C)=O)CC2)cc1,1.40940895
207
+ Cc1csc(N(C(=O)c2cc3c(C)nn(C)c3s2)C2CC2)n1,2.081761239
208
+ CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,1.581926914
209
+ CCONC(=O)c1cncn1-c1ccc(F)cc1,0.675686709
210
+ c1cnc(NCc2cccc(-c3cccnc3)c2)nc1,1.292056605
211
+ CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,1.991761966
212
+ O=C(CN1CCSC1=O)Nc1ccccc1F,0.675686709
213
+ COc1ccc2nc(C)c(C(=O)Nc3ccccc3N3CCCC3)cc2c1,2.258905342
214
+ CC(=O)N1CCN(Cc2nc(O)cc(C(F)(F)F)n2)C(C)(C)C1,0.675686709
215
+ Cc1nc(C(C)C)sc1C(=O)Nc1nc(C(C)(C)C)cs1,1.444481995
216
+ O=C(NCCN1C(=O)CSC1=O)c1cc(Cl)c2c(c1)OCO2,1.114210528
217
+ O=C(Nc1ccc2c(c1)N(CC(F)F)C(=O)CS2)C1CC=CC1,1.721060047
218
+ CCOC(=O)N1CCC(Nc2nc3ccccc3s2)CC1,0.914660431
219
+ COc1ccc(-c2cc(C(C)(C)C)nc(-c3ncccn3)n2)cc1,1.334534169
220
+ CN1C(=O)[C@H](Cc2ccccc2)N[C@@H]1C(C)(C)C,1.731274412
221
+ Cc1nn(C)c2ncc(CNc3ccon3)cc12,0.675686709
222
+ FC(F)(F)c1nccc(NCCSc2nc3ccccc3o2)n1,2.408097439
223
+ Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,0.675686709
224
+ COc1cc(-c2cnc(NC3CC3)nc2-c2cccs2)nc(OC)n1,1.539740839
225
+ O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3ccccc3F)N2C(=O)c2cccc3ncccc23)N1,1.804466564
226
+ CN1CCC(Cc2cccc(-c3nccs3)n2)C1,1.633205779
227
+ Cc1cc2nc(CCC(=O)N3CCc4n[nH]cc4C3)[nH]c2cc1C,1.240923479
228
+ O=C(c1cccc2ccccc12)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,2.842470693
229
+ COc1cc(OC)c2c(=O)cc(CCC(=O)O)oc2c1,0.675686709
230
+ CC(=O)c1ccc(OCCCCN2CCCC2)cc1,0.675686709
231
+ CC(C)(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21,0.849726444
232
+ COc1ccc(NC(=O)CN2CCC(c3cc(-c4cnc(N)nc4)cc(C)n3)CC2)cc1,1.196120893
233
+ CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(C)(C)C1,1.625353614
234
+ CC1CCN(Cc2ccc(NC(=O)c3ccccn3)cc2)CC1,0.675686709
235
+ CCN(C/C=C/c1ccc(F)cc1)Cc1nc(COC)no1,1.413500935
236
+ Cc1csc(NC(=O)c2ccc(-c3ccncc3)cc2)n1,1.552510041
237
+ CN(CCC#N)Cc1cc(C#N)ccc1F,0.675686709
238
+ Cc1ccnc(N2CC(O)(c3ccc(F)cc3)C2)c1C#N,1.995959697
239
+ Cn1cc(C2CCN(CC(=O)N3CCc4sccc4C3)CC2)cn1,0.675686709
240
+ Cc1cc(C(=O)N(C)c2nc3ccccc3s2)cc(O)n1,0.675686709
241
+ O=c1cc(-c2cc(F)c(Cl)nc2Cl)[nH]c2c(-c3ccccc3)c(C(F)(F)F)nn12,0.675686709
242
+ OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1,1.314330783
243
+ CCc1nc(NC(=O)c2ccccc2F)sc1C,1.414455226
244
+ CCCc1ncncc1C(=O)NCc1nncn1CCC,0.675686709
245
+ O=C(NCC#CCN1CCc2ccccc2C1)NCc1ccc(F)cc1,1.901223946
246
+ COCC(C)(C)C(=O)N1CCCC2(CCNCC2)CC1,0.675686709
247
+ OC[C@@H](c1ccccc1)n1cc(CCc2ccccc2)nn1,1.392028293
248
+ COCC1(CNS(=O)(=O)c2ccc3[nH]cnc3c2)CCC1,1.21031852
249
+ Cn1ccc(CN2CCC(c3cnccn3)CC2)n1,0.675686709
250
+ COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4ccc(N)nc4)cc(C)n3)CC1)CO2,1.637939802
251
+ O=C(CN1CCOC(c2ccc(F)cc2)C1)Nc1ccccc1OC(F)F,1.971210885
252
+ CCOC1CCN(c2ccnc(C(=O)NCc3ccccc3)c2)CC1,1.261405627
253
+ Cc1ccc(-c2ccnc(N3C[C@@H](C)NC[C@@H]3C)n2)c(C)n1,0.675686709
254
+ c1ccc(Cc2cccc3cc4c(nc23)OCCNC4)cc1,1.389041983
255
+ CN1CCCN(c2nc(C(F)(F)F)nc3cc4c(cc23)OCO4)CC1,1.347661709
256
+ COc1ccccc1C(=O)/C=C/c1ccccc1C(F)(F)F,2.507164767
257
+ CCCn1cc(CNc2ncccn2)cn1,0.675686709
258
+ Cc1oc(C)c(C(=O)N2CCNC(=O)C2)c1Br,0.675686709
259
+ CN(C(=O)[C@@H](N)Cc1ccccc1)c1ccccc1,0.675686709
260
+ CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(Cc3ccccc3)CN2)cc1,0.675686709
261
+ CC(C)c1nnc(CN2CCN(c3ccccc3Cl)CC2)o1,1.958988892
262
+ Cc1cc(Cl)n(-c2ccc(C#N)cc2)n1,2.020547724
263
+ O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1,1.989605531
264
+ CC1(C)CC(CC(=O)NCCn2ccnn2)CC(C)(C)N1,0.675686709
265
+ Cc1cccc(OCC(=O)Nc2ccn(C)n2)c1,1.3238294
266
+ Cc1cccc(C)c1OCC(=O)N(C)C1(C#N)CCC1,1.122576275
267
+ Cc1cc(NCc2ccnc(N3CCCC3)c2)c2ccccc2n1,1.375864714
268
+ O=C(O)c1cnn(-c2ccncc2)c1C(F)F,0.675686709
269
+ C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,1.404337585
270
+ CN1CCC(O)(CNC(=O)C2CCCCCC2)CC1,0.675686709
271
+ Cc1ccc(F)cc1NC(=O)c1cnc2onc(C(C)C)c2c1,1.467474911
272
+ C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cccc2ccccc12,1.38309693
273
+ Cn1cc(C(=O)N2CCC(CC(=O)O)CC2)cn1,0.675686709
274
+ c1ccc2c(N3CCn4c(nnc4C4CC4)C3)ncnc2c1,0.675686709
275
+ Oc1cc(F)ccc1-c1nc(-c2ccncc2)no1,1.632771005
276
+ COC(=O)N1CCCN(C(=O)C(=O)Nc2cccc(C(C)C)c2)CC1,1.82087111
277
+ Cc1cc(F)ccc1-c1nc(CCn2c(C)nc3ccccc32)no1,2.600096893
278
+ CCOC(=O)c1cc2ccccc2n1CC(=O)c1ccc(F)cc1,2.878301145
279
+ CCCOc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2)C1,1.967707064
280
+ COC(C)(C)CCNC(=O)CC1CC(C)(C)NC(C)(C)C1,0.675686709
281
+ CS(=O)(=O)N1CCC(Nc2ccc3ccc(F)cc3n2)CC1,0.771146349
282
+ CC1Cc2ccccc2N1C(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.787757932
283
+ COC(=O)N[C@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1,1.168644777
284
+ CCS(=O)(=O)Cc1ccn(-c2cccc(F)c2)n1,0.675686709
285
+ Cc1ccc(-c2nc(NCc3ccco3)ncc2-c2cc(C)no2)cn1,1.942241269
286
+ CN(CCCC1CCCC1)Cc1cc(=O)[nH]c(=O)[nH]1,0.878808932
287
+ Cc1cc(-n2nc(C)cc2N)nc(C)n1,1.770380657
288
+ NC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1,0.675686709
289
+ Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1,0.777789187
290
+ Nc1nc2ccccc2n1CCCc1ccccc1,1.12577395
291
+ COCc1nn(CCCN2CCCCC2)c(=O)o1,0.675686709
292
+ Cc1cc(Cn2cnc(C#N)c2C#N)c2ccccc2n1,0.675686709
293
+ NC1(c2nc(-c3ccsc3)no2)CCCCC1,0.675686709
294
+ COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,1.202869588
295
+ COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2,1.151001908
296
+ COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)Cc2cccs2)c1C,1.733526273
297
+ CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1,2.402383484
298
+ COCCc1noc(CN2CC(c3ccccc3)(c3ccccc3)CCC2=O)n1,2.325244658
299
+ Cc1nc(NC2(c3cccc(Cl)c3)CC2)c2c(C)noc2n1,0.964306782
300
+ COc1ccc(CN2CCc3nc(-c4cccnc4)nc(O)c3C2)c(C)c1C,1.283007076
301
+ CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1,0.996380313
302
+ COc1cccc(OCCCn2cncc2-c2cc3c(cc2OC)OCCCO3)c1,1.22172713
303
+ Fc1cccc(Cl)c1CNCCc1c[nH]c2ccccc12,2.474006353
304
+ CNC(=O)c1cn(C)nc1CC1CCN(Cc2cnc(-c3ccc(OC)cc3)nc2)CC1,0.675686709
305
+ COc1ccccc1-n1ncc2c(=O)[nH]c(SC(C)c3ccccc3)nc21,2.350095969
306
+ CCNC(=O)c1cc(N2CCC(N3CCCC3=O)CC2)ccn1,0.675686709
307
+ O=c1c2oc3ccccc3c2ncn1Cc1ccc(F)c(F)c1,1.909775261
308
+ C[C@H](c1nc(=O)c2cnn(C3CCOCC3)c2[nH]1)N1CC(Oc2ccccc2)C1,1.438194141
309
+ CC(C)c1nccn1Cc1nc2ccccc2[nH]1,0.675686709
310
+ Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,2.708153952
311
+ CN(C)C(C)(C)CNc1ncnc2ccccc12,0.675686709
312
+ CN(C)c1cc(CNC(=O)C2CCOCC2)ccn1,0.675686709
313
+ CC1(C)[C@@H]2C[C@H]1[C@@]1(O)[C@@H](C2)Oc2c(ccc(O)c2C(=O)NCCc2ccccn2)[C@@H]1O,2.744454933
314
+ Cc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1,1.906663602
315
+ Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O,1.034949147
316
+ Cc1cc(C(=O)Nc2nnc3n2CCCC3)n(C)n1,0.675686709
317
+ O=C(c1cc(F)ccc1O)N1CCN(C2CCOCC2)CC1,0.675686709
318
+ CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,1.206556044
319
+ OCCN1CCN(c2ccnc3ccc(Br)cc23)CC1,1.098297536
320
+ Cc1cc(Nc2nnc(C)s2)cc(C2CN(C(=O)Cc3csc(C)n3)CCO2)n1,1.270795253
321
+ CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCOCC1,0.675686709
322
+ CCOc1ccccc1CNCCc1c[nH]c2ccccc12,2.104196802
323
+ CN(C(=O)CSC(C)(C)C)c1ccccc1C#N,1.674833595
324
+ Cc1cc(C(F)(F)F)nc(CCNC(=O)N(C)Cc2ccncc2C)n1,2.296162609
325
+ O=C1CCCN1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1,0.675686709
326
+ CN(C)C(=O)CCNc1ccnc2ccc(Cl)cc12,0.816638945
327
+ Oc1cncc(/C=C/c2nc(-c3ccncc3)no2)c1,1.502481745
328
+ CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1,1.912965621
329
+ Nc1cnc(Cc2ccc(F)cc2)nc1,0.675686709
330
+ CC(C)c1nc(NCc2cccnc2)n(C)n1,0.675686709
331
+ CC(C)(C)c1ccc(CN2CCC(C(N)=O)CC2)cc1,0.675686709
332
+ CC(C)(C)n1ncc(OCc2ccc(OCCOCCO)nc2)c(Cl)c1=O,0.913336926
333
+ Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1,2.754670155
334
+ O=C(Nc1nc2ccccc2[nH]1)C1CCCCC1,1.190135521
335
+ Cn1cc(CCNC(=O)N2CCCc3c(F)cccc32)cn1,1.400555257
336
+ CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(-n2ccnc2)nc1,0.675686709
337
+ CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)NCc1ccccc1F,2.527626035
338
+ CN1CCN(Cc2noc(Cc3ccccc3)n2)c2ccccc21,2.53226377
339
+ O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1,2.426972962
340
+ CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2Cl)C1,2.649622021
341
+ O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,0.675686709
342
+ Cc1cccn(Cc2ccccc2F)c1=O,0.675686709
343
+ NC1CCCC(C(=O)Nc2ccc3[nH]ncc3c2)C1,1.104862518
344
+ Fc1c(CN2CCC(c3nnc4ccccn34)CC2)cccc1OC1CC1,1.176756667
345
+ COCCN1CCOc2nc3c(C)cccc3cc2C1,1.168556407
346
+ Cc1cccc(OCCn2c(N)nc3ccccc32)c1,0.693287157
347
+ CCc1nnc(Nc2cc(C)nc(C3CN(C(=O)C(C)C)CCO3)c2)s1,1.137607271
348
+ O=C(CCCOc1ccccc1)N1CCCC1,1.018284308
349
+ Cc1nnc(N2CC[C@H](O)C2)c(C#N)c1C,0.675686709
350
+ Cc1cc(N(C)C)nc(-n2cnc(C#N)n2)n1,1.526261718
351
+ O=C(Cc1ccc(Cl)c(Cl)c1)N1CC(n2ccnn2)C1,0.675686709
352
+ Cc1ccc(CN(C)c2ncnc3c2cnn3C)o1,1.283052343
353
+ CC(=O)N1CCN(CCNC(=O)N2CCc3sccc3C2)CC1,1.005952287
354
+ c1nc(NC2CCN(C3CC3)CC2)c2sccc2n1,1.24089854
355
+ Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCOCC3)C2)cc1,0.675686709
356
+ COc1c(C)cccc1CN1CCC(O)(c2ccc(F)cc2)CC1,1.444481995
357
+ Cc1nc2ncc3c(n2n1)CC(C)(C)CC3=O,0.675686709
358
+ O=C(NC1CCCCC1)C1=CCN(C(=O)C2CC2)C1,0.675686709
359
+ COc1ccc(=O)n(Cc2noc3c2CCCC3)n1,1.055836851
360
+ N#Cc1ccc(C(=O)Nn2cnnc2)cc1,0.675686709
361
+ CCN(CCO)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1,0.675686709
362
+ CC(C)COc1ccc(C(C)(C)NCc2nnc(C3CCC3)o2)cc1,2.102111124
363
+ CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1C#N,1.943261973
364
+ COc1ccc(F)cc1-c1ccc(-c2nnco2)cc1,1.377470174
365
+ CC1CCN(C(=O)c2n[nH]c3ccccc23)CC1,1.329682569
366
+ CC(C)(C)c1nnnn1CC(=O)NC12CC3CC(CC(C3)C1)C2,1.75869242
367
+ Cn1cc(NC(=O)c2cn(Cc3ccccc3)nn2)cn1,0.675686709
368
+ O=C(NC1CCCCCC1)c1ccc(CSc2nc3ccccc3[nH]2)cc1,2.20751319
369
+ C#CCNC(=O)CCc1c(C)nn(C)c1C,0.675686709
370
+ O=C(Nc1ccc(COC2CCCC2)cc1)N1CCC(CO)CC1,0.675686709
371
+ CN1CCc2nc(NC(=O)c3ccc(Cl)s3)sc2C1,1.301160264
372
+ O=C(C1CC1c1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.168114287
373
+ CN(C)CCN(Cc1ccccc1)C(=O)CCC(=O)Nc1ncc(-c2ccccc2)n1C,1.964019075
374
+ Cc1ccccc1NC(=O)CN1C(=O)CCC1=O,0.675686709
375
+ O=C(NCc1cccc(F)c1)c1[nH]nnc1-c1ccccc1,0.675686709
376
+ CCN(C(=O)c1cc(NC(C)=O)ccc1F)C1CCCC1,1.799271608
377
+ CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCNC[C@@H]3C[C@H]21,0.675686709
378
+ CN1CCN(C(=O)C2(NC(=O)c3cc(Cl)c4c(c3)OCO4)CCCC2)CC1,0.675686709
379
+ Cc1cc(C)nc(N2Cc3ccccc3C2=N)n1,1.391552567
380
+ Cc1ccc([C@@H]2N[C@@H](Cc3ccccc3)C(=O)N2C)o1,0.675686709
381
+ c1cnc(NCc2cccc3cnccc23)nc1,1.782028069
382
+ CN(C)C(=O)C1(Cc2ccccc2-c2cccc(F)c2)CCN(C(=O)C2CC=CCC2)CC1,2.998834093
383
+ Cc1ncsc1C(=O)N1C[C@@H]2CCCN(C(=O)c3scnc3C)[C@@H]2C1,0.675686709
384
+ CCC(Nc1cnn(C)c1)c1ccc2c(c1)OCCO2,1.058577849
385
+ Cc1nc(C)c2c(C)c(C(=O)N(C)Cc3ccc(C)o3)sc2n1,1.556037017
386
+ Cc1cccc(C)c1OCCn1nnnc1C,0.675686709
387
+ OCCC1(CNc2ncc(Br)cn2)CC1,0.936815231
388
+ CCCN1CCCN(C(=O)c2nc3ccccc3[nH]2)CC1,1.283640389
389
+ COC1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,1.777847138
390
+ CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CS(=O)(=O)O,2.111810079
391
+ COc1cccc(F)c1NC(=O)N1CCC(N2CC=CC2)CC1,0.675686709
392
+ CCNC(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1,0.675686709
393
+ CC1(C)Cc2cc(CN3CCC4(CC3)NC(=O)N(Cc3ccccc3)C4=O)ccc2O1,1.746712023
394
+ CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12,0.845903839
395
+ CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,1.448226941
396
+ Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1,2.148473087
397
+ Cc1ccc(F)cc1CNc1cc(C(=O)N(C)C)ccn1,1.046104787
398
+ c1ccc2c(c1)CCN(Cc1nnc3n1CCC3)C2,0.675686709
399
+ O=C(Nc1ccncc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1,1.346685415
400
+ CN(C)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cn1,0.960470778
401
+ Cc1cc(OCc2ccnc(Cl)c2)nnc1C,0.675686709
402
+ COc1ccc(Nc2nc(Cl)cc(Cl)n2)cc1,2.275092424
403
+ CCCc1cc(C)nc(O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C,2.08089333
404
+ CN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,2.104937561
405
+ COc1ccc2nc(C)nc(N3CC(CO)C3)c2c1,0.720985744
406
+ CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,1.75665132
407
+ CS(=O)(=O)Nc1ccccc1-c1ccncc1,0.675686709
408
+ Cc1cc(C(=O)Nc2ncccc2C)c2ccccc2n1,1.137164145
409
+ O=C(Nc1nc2ccccc2[nH]1)c1ccncc1,0.675686709
410
+ Cc1cccc(-c2cccc(C(=O)NCCC3(O)CCCC3)c2)n1,1.334915948
411
+ Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,0.675686709
412
+ O=c1c2oc3ccccc3c2ncn1Cc1ccc(Cl)cc1,2.011049993
413
+ COc1ccc(OC)c(Cn2cnc3cn(C)nc3c2=O)c1,0.675686709
414
+ CC(=O)N1c2ccccc2C[C@H]1C(=O)O,0.675686709
415
+ CC(C)CCCNC(=O)c1[nH]ncc1Br,1.217957462
416
+ Cn1nccc1C(=O)C1CCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1,0.675686709
417
+ COc1ccc(-c2nc3cc(C)ccc3cc2CN(C)Cc2nccn2C)cc1,2.470672106
418
+ O=C(c1ccc(F)cc1)N1CCN(CC(=O)N2CCCC2=O)CC1,0.675686709
419
+ O=C1NCCSc2c1sc1ccc(O)cc21,1.688642252
420
+ CN1CCN(C(=O)c2cc(Br)cnc2Cl)c2cnccc21,0.958611658
421
+ COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc4ncccc34)C2)cc1,1.353570042
422
+ Cc1csc(N(C(=O)c2ccc(-n3cncn3)c(F)c2)C2CC2)n1,1.217483944
423
+ O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1,0.675686709
424
+ O=C(Cc1ccc(Cl)cc1)NCc1ccncc1,0.675686709
425
+ CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@H]1O,2.272465891
426
+ Cc1cncc(C2CCN(Cc3cnccn3)CC2)n1,0.675686709
427
+ COC(=O)c1cccc2c1CCCN2C(=O)c1ccccc1,2.892047273
428
+ CN(C(=O)c1cncc(F)c1)c1cccc2ncccc12,1.346450778
429
+ CCN1CCC(Nc2nc(C)cc(C)c2C#N)CC1,0.827821428
430
+ COC[C@@H](O)Cn1c(C)nc2ccccc21,0.675686709
431
+ COCCNc1ncnc2ccsc12,0.675686709
432
+ Cc1nnnn1CCN(C)c1ccccc1,0.944482672
433
+ Cc1cccc(-n2cnnc2CCCN2CCOCC2)c1,0.675686709
434
+ N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)[C@H]3C[C@H]3F)c2)c(Cl)c1,0.675686709
435
+ O=C(Nc1cnccc1-c1ccc(Cl)cc1)c1ccnc(NC(=O)C2CC2)c1,1.47950333
436
+ CCN1CCC(CCNc2ncc(C)c(N(C)C)n2)CC1,0.675686709
437
+ Cc1cccc(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c1C,1.732305283
438
+ CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC,0.675686709
439
+ c1ccc(C2(c3ccccc3)CCCN(Cc3nnc(C4CC4)o3)C2)cc1,2.390396318
440
+ CNCc1cc(N(C)C)nc(C2CCCN2C(=O)C2CCCC2)n1,0.675686709
441
+ CN(CCc1ccccn1)C(=O)Nc1nncs1,0.675686709
442
+ N#CCCCN1CCN(c2cc(C#N)ccn2)CC1,0.675686709
443
+ Cc1cnn(Cc2nc(Cn3cccn3)no2)c1,0.675686709
444
+ C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1,2.123531517
445
+ Cc1nccn1-c1ccc(F)cc1CNC(=O)C(C)C,0.92319219
446
+ CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1,0.880813592
447
+ CC(C)c1noc(CNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1,0.866346423
448
+ CN(Cc1nc2c(s1)CCCC2)c1cnccn1,2.118420158
449
+ Cc1ncccc1NC(=O)OC(C)(C)C,0.675686709
450
+ O=c1oc2cccnc2n1Cc1ccccn1,0.675686709
451
+ Cc1nnc2ccc(NCCOC3CCCCCC3)nn12,1.698213674
452
+ Cn1nc(C2CC2)c2[nH]c(-c3cccc(CN4CCOCC4)c3)nc21,1.273834318
453
+ CN(Cc1ccc(N)nc1)c1nc(C(F)(F)F)cs1,0.675686709
454
+ CCn1cc(C2CCN(Cc3ccc(C#N)cc3)CC2)cn1,1.087000121
455
+ O=C(Nc1ccccn1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,1.070222633
456
+ Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)Cn3nc(C)ccc3=O)C2)n1,1.295215124
457
+ Cc1noc(C2CCN(CC(N)=O)CC2)n1,0.999478534
458
+ Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1,2.572128951
459
+ O=C(N[C@H](CO)CC1CCCCC1)c1cccc(-c2cnccn2)c1,2.296781425
460
+ CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,1.652604075
461
+ CCC(=O)Nc1ccc(F)c(NC(=O)N2CC=C(C)CC2)c1,0.963929422
462
+ CCOc1cc(N(C)CC2CCN(C)CC2)ncn1,1.303044784
463
+ CN(Cc1ccc(N)nc1)c1nc2cc(F)ccc2o1,0.675686709
464
+ c1ccc(CC2=NCCN2)cc1,0.675686709
465
+ Cc1ccc(C)c(OCCN(C)C(=O)c2ccc3c(c2)nnn3C)c1,1.774458569
466
+ CCONC(=O)c1cnn(-c2cccc(Cl)c2)c1,1.542613828
467
+ CC(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1,1.396948687
468
+ Cn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,0.877486528
469
+ CCc1cnc(C)nc1-c1ccc(-c2ccn[nH]2)cc1,0.675686709
470
+ Cc1cc(N2CCN(CC3CCN(C(=O)CC(C)C)CC3)CC2)n[nH]1,0.865932668
471
+ COC(C)(C)C(=O)Nc1ccnc(C(C)(C)C)n1,1.036229544
472
+ Cc1ccc(-c2nc(CN3CCOCC3)n(Cc3ccc(F)cc3)n2)o1,1.992496079
473
+ O=C(CCn1ccc2ccccc21)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,2.429332313
474
+ O=C(CCc1ccc2c(c1)OCO2)Nc1nc2c(s1)CCC2,1.988487609
475
+ COc1cccc(C(=O)Nc2nccs2)c1,2.03616961
476
+ N#Cc1cc(F)ccc1Cn1ccnc1-c1ccccn1,1.312706146
477
+ CCOC(=O)c1cccnc1-c1cccc2ccnn12,0.675686709
478
+ COc1ccc2c(c1)CN(c1nc(C)cc(C)n1)CC2,2.110606543
479
+ O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1,0.675686709
480
+ Cc1noc(NCc2ccc(F)cc2C)n1,0.675686709
481
+ CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(C)=O)CC2)cc1,1.337559088
482
+ Cc1cc(C(=O)N(C)CCCC2CCCC2)cc(C)n1,1.8057998
483
+ C#CCNC(=O)c1ccc2c(c1)OCO2,1.145755624
484
+ COc1cccc(CC(=O)N2CCOC(c3cc(Nc4nnc(C)s4)cc(C)n3)C2)c1,1.83653931
485
+ CNCCN1CCC(OCc2ccccc2)CC1,1.667537002
486
+ O=C(Nc1nccs1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1,1.564879018
487
+ Cc1ccc2oc(C(=O)N3CC[C@H](O)[C@@H](N4CCOCC4)CC3)cc2c1,1.221231613
488
+ CN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)cc2)CC1,2.720869311
489
+ Cc1ccc(-c2cn(CC3CCN(Cc4c[nH]c(C)n4)CC3)nn2)cc1,0.675686709
490
+ CCOC(=O)c1ccc(N2CCSCC2)nc1,2.613674835
491
+ CCC1(O)CN(c2ncnc3c2c(Br)nn3C)C1,0.675686709
492
+ COc1cc2cc3c(nc2cc1OC)OCCN(C1CCCCC1)C3,1.520588327
493
+ CCN1CCC(CNC(=O)c2cc(C)nc3cc(F)ccc23)CC1,0.675686709
494
+ CN(C)Cc1ccnc(NC(=O)c2ccsc2)c1,0.82445127
495
+ Cc1cccnc1NC(=O)CCn1cnc2ccccc21,0.675686709
496
+ C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,0.675686709
497
+ O=C(COCc1nc2ccccc2s1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.8360328
498
+ Cc1cccc(-c2nc(CN(Cc3cnn(C)c3)C(C)C)c(C)o2)c1,1.796865615
499
+ COC(=O)[C@@H]1Cc2ncn(Cc3ccccc3)c2CN1C(C)=O,0.796851749
500
+ O=C1CCCN1c1ccc(NCc2ccccn2)nc1,0.675686709
501
+ O=C([C@@H]1CCCN1C(=O)NC(c1ccccc1)c1ccccc1)N1CCCCC1,2.311514403
502
+ C#CCOc1ccc(OC)cc1C(N)=O,1.139942023
503
+ Cc1cc(C(=O)N(C)Cc2ccc(Br)cc2)no1,1.967599452
504
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505
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507
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508
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509
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511
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512
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513
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514
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515
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516
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517
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518
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519
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520
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521
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522
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523
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525
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526
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527
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529
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530
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531
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532
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533
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534
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535
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539
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540
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541
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542
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543
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545
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546
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547
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548
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549
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550
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551
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552
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553
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559
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560
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562
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563
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564
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565
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567
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569
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572
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614
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+ N#CC1(C(=O)N2CCN(Cc3ccccn3)CC2)CCCCC1,0.045284987
46
+ O=C1CCCN1c1ccc(CN2CCC(c3noc4cc(F)ccc34)CC2)cc1,-0.016159967
47
+ CC1CCC(NC(=O)c2oc3ccccc3c2CS(C)=O)CC1,0.40205758
48
+ O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCCCc3ccccc32)cc1,0.323794024
49
+ CSc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)cc1,0.1238409
50
+ O=C(Nc1ccc(F)cc1F)N1CCn2c1nc1ccccc12,-0.329942806
51
+ CN(Cc1ccc(N)nc1)c1nc(C(F)(F)F)cs1,-0.223514412
52
+ CCn1ncc(-c2cc(C(F)F)nc(NCCCOC)n2)c1C,-0.279753048
53
+ O=C(NC1CCCCC1)C1CCN(c2ccncc2Cl)CC1,-0.076892331
54
+ Fc1ccccc1-c1noc(-c2ccc(NCCc3cnccn3)nc2)n1,-0.846715251
55
+ CN1CCN(c2oc(-c3cccc4ccccc34)nc2C#N)CC1,-0.439979347
56
+ c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,-0.299221636
57
+ Brc1cc2c(cc1Cn1cncn1)OCCCO2,-0.247517736
58
+ CCN(Cc1ccccc1)C(=O)c1cccnc1N,-0.187283487
59
+ CNC(=O)C1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1,0.68632098
60
+ OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1,-0.14983847
61
+ CNCc1cc(N(C)C)nc(C2CCCN2C(=O)C2CCCC2)n1,1.658677005
62
+ CSC1(CNc2cc(C)nc(C)n2)CCOCC1,0.151229308
63
+ CSc1ccc(-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)cc1,0.153497989
64
+ COc1cc2nc(CN3CCC(CO)CC3)[nH]c(=O)c2cc1OC,1.462311082
65
+ Cc1cc(C)c2ccc(C(=O)N3CCN(c4nc[nH]n4)CC3)cc2n1,1.850011587
66
+ CC(C)c1nnc(CN(C(C)C)C2CCOCC2)o1,-0.031695128
67
+ O=C(O)C1CN(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1,0.612920322
68
+ OC1CCN(c2nccc(-c3cccs3)n2)CC1,-0.307441179
69
+ Cc1nc2n(c1CN1CCN(c3ncccn3)CC1)CCCC2,0.872118832
70
+ Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,1.882226244
71
+ Cc1cnn(CCNC(=O)C2(Cn3cccn3)CC2)c1,0.785978429
72
+ CC(=O)c1ccc2c(c1)CCN(CC1CCC3(CC1)OCCO3)CC2,-0.254683871
73
+ Cc1nn(Cc2csc(-c3cccs3)n2)c(N)c1C#N,-0.161734487
74
+ N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F,0.973050431
75
+ CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccncc3)C2)cc1,1.643354915
76
+ CCOc1ccc(CN[C@@H]2CCC[C@H]2Cc2cc(C)no2)cc1OC,0.40718693
77
+ COc1ccc(OCc2nn3c(-c4ccc(OC)cc4)nnc3s2)cc1,-0.271234312
78
+ O=c1ccc(C2CC2)nn1CC1CN(CC2(O)CCCC2)C1,1.098175718
79
+ O=C(Nc1ccc2sccc2c1)N1CCCN(C(=O)Oc2ccccc2)CC1,0.117703592
80
+ COc1ccccc1CNC(=O)c1cnc(C2CCN(C(=O)C(C)(C)C)CC2)nc1C,0.978487458
81
+ COc1cc(CCNC2CCC3(CC2)OCCO3)ccc1F,0.000954
82
+ O=C(Cc1n[nH]c2ccccc12)N1CCCO1,-0.018820423
83
+ NC(=O)c1cnc(N2CCc3[nH]nc(C(F)(F)F)c3C2)c(Cl)c1,0.865154021
84
+ CCOC(=O)c1cc2ccccc2n1CC(=O)c1ccc(F)cc1,-0.178961448
85
+ CCNC(=O)C1CN(c2cccc(C#N)n2)C1,0.315174587
86
+ COc1cc(CNc2nnn[nH]2)cc(Br)c1OCc1ccc(Cl)cc1,0.605102208
87
+ COc1ccc(-c2cnn3c(N)c(-c4ccccc4)cnc23)cc1OC,-0.338148082
88
+ CCc1nnc(NC(=O)Cc2c(C)noc2C)s1,1.108457557
89
+ O=C(Cc1cn2ccccc2n1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.385236465
90
+ COc1ccc2nc(NCc3cnn(C)c3)ccc2c1,-0.273867824
91
+ Cc1ccc(C(=O)NC[C@H]2Cn3ccnc3CO2)cc1,0.899782878
92
+ Cc1oc(C)c(C(=O)N2CCNC(=O)C2)c1Br,0.772271975
93
+ CCOc1ccc(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3nc(C)nc(C(N)=O)c32)cc1,-0.033308388
94
+ Fc1cccc(CN2CCN(c3ncccn3)CC2)c1,-0.278212067
95
+ COCCc1nsc(Oc2ccc(C)cc2Br)n1,-0.238278125
96
+ Cc1ccc(C)c(OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1,0.45641503
97
+ Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1,1.738231144
98
+ CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)O,-0.139917484
99
+ Cc1cc(C(=O)NCCC2=CSC3=NCCCN23)c2cccc(C)c2n1,0.919638389
100
+ CC#CC(=O)N1CCC[C@@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,1.569956172
101
+ Cc1ccccc1S(=O)(=O)Nc1c(C)ccnc1Cl,-0.09970889
102
+ O=C(CSCCc1ccccn1)Nc1ccccc1,-0.285691464
103
+ CCC1(O)CN(c2ncccc2C#N)C1,-0.281311251
104
+ CC1(C)CC(CC(=O)NCCn2ccnn2)CC(C)(C)N1,-0.730196804
105
+ CC(C)c1cc(N(C)Cc2nc(C3CC3)n[nH]2)n[nH]1,1.206389736
106
+ Cc1ccc(OCC2(O)CCN(CC3(O)CCN(c4ccccc4C)CC3)CC2)cc1,-0.183711194
107
+ CN(Cc1cnn(C)c1)C(=O)c1ccccc1-c1ccccc1C#N,1.285808592
108
+ COc1ccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1,-0.18071819
109
+ C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cccc2ccccc12,0.228826354
110
+ CO[C@@H](C(=O)Nc1cc2c(C)cc(=O)oc2cc1C)c1ccccc1,0.058834712
111
+ c1ccc(-c2ncc(CNc3ncccn3)s2)nc1,-0.193306769
112
+ CC(=O)Nc1cnn(CC2CCN(C)CC2)c1,0.551382817
113
+ O=C(CCc1ccccc1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1,-0.138184752
114
+ Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1,1.210399573
115
+ Cc1nc(Cl)cc(Nc2ccc3c(c2)N(C)C(=O)CO3)n1,-0.127475393
116
+ COc1cc(OC)c(OC)cc1CNc1ccc(N2CCOCC2)c(C(=O)O)c1,1.447434186
117
+ CCCc1cc(N2CCc3c(nc(C(C)C)n3C)C2)n2ncnc2n1,1.182880272
118
+ Cc1nccc(-c2cccc(NCC(=O)N3CCCCCCC3)c2)n1,-0.126078894
119
+ O=C(CCOc1ccccc1)N1CCCC(c2n[nH]cc2-c2ccc(Cl)cc2)C1,0.629741073
120
+ C[C@@H](CO)Nc1nc(C(F)(F)F)nc2[nH]cnc12,0.827538202
121
+ CCc1cnc(NCc2ccc(CN3CCCC3)cc2)nc1,0.025132666
122
+ CN(C)C1(CNC(=O)N2CCCC(C)(C)CC2)CCOCC1,1.218027545
123
+ CC(C)C(=O)Nc1ccc2cnn(C(C)C)c2c1,0.152783332
124
+ CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,0.739917382
125
+ Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1,1.019511568
126
+ COCCCNc1ncc(-c2cc(C)no2)c(C(C)C)n1,-0.357944819
127
+ Cc1cc(C)c(CC(=O)N2CC(CO)C2)c(C)c1,0.236202515
128
+ CN(Cc1nnc(C2CC2)n1C)C(=O)C1C2CC3CC(C2)CC1C3,1.045831238
129
+ COc1ccc(-c2nc(CC(N)=O)sc2C)cc1.Cl,-0.608487427
130
+ CCOc1ccc(-c2csc(N)n2)cc1,-0.24258264
131
+ Cc1ccc(Oc2ccc(Cl)cc2NC(=O)CN(C)CC(=O)N(C)C)cc1,0.207002444
132
+ O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1,0.715391418
133
+ CC(C)(O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21,-0.139945227
134
+ O=C(CCOc1ccccc1)N1CCCC1,-0.266902376
135
+ CN1CCNc2nc3ccccc3nc21,-0.173210403
136
+ COc1ccccc1-c1nnc([C@H]2CCN(Cc3ccccc3C)C2)o1,-0.121969137
137
+ Cc1noc(OCC(=O)N2CCCCCC2)n1,0.003248718
138
+ Cc1cc(OCC(=O)N(C)C2CCCCCCC2)no1,-0.116378676
139
+ Cc1cc(C)n2nc(C)c(C(=O)NCCc3nnc(C)s3)c2n1,0.812560948
140
+ COc1ccccc1C(=O)CSc1nncn1C1CC1,0.113543899
141
+ CCCNC(=O)C1(Cc2ccccn2)CCOCC1,1.036571016
142
+ CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCO3)cc1,-0.068920114
143
+ Cc1ccc(-c2ccc(N(C)CCO)nn2)c(-n2cccn2)c1,1.466549753
144
+ C=C(C)COc1cccc(C(=O)NCc2nncn2C2CCCCC2)c1,1.227240813
145
+ COc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1,0.42798745
146
+ CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)F)n3)c(OCC3COC3)cc2n1,1.068074652
147
+ CS(=O)(=O)N1CC(c2n[nH]c3ncccc23)C1,0.14833646
148
+ Clc1ccc(Cc2nc(-c3ccccc3)n[nH]2)cn1,0.182622539
149
+ COc1cc([C@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12,1.997865412
150
+ Cc1cc(C(=O)NCC2CCC3(CC2)OCCO3)[nH]n1,0.605747527
151
+ O=C(Cn1cccc(C(=O)Nc2cccc(-n3cccn3)c2)c1=O)NC1CCCCC1,1.270983482
152
+ COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,2.089905111
153
+ CCn1c(CN2CCCCCC2)nc2ccccc2c1=O,-0.250872304
154
+ CCc1nnc(Nc2cccc(C3CCCN(CC(=O)N4CCCC4)C3)n2)s1,1.544254113
155
+ Cc1ccc(NC(=O)OCC(F)(F)F)cn1,-0.233495204
156
+ COc1cccc(OCCCn2cncc2-c2cc3c(cc2C)n(C)c(=O)n3C)c1,2.154630822
157
+ Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,1.414973348
158
+ CC(C)Oc1ccc(C2(C(=O)NC3CCS(=O)(=O)CC3)CCCC2)cc1,1.578110551
159
+ Cc1cc(NC(=O)C2CCOCC2)sn1,-0.041048018
160
+ N#Cc1ccc(OCCn2cccn2)cc1,-0.233815791
161
+ Cc1nn(CCNS(=O)(=O)N2CCCCC2)c(C)c1C,0.18623203
162
+ COCC1(CNC(=O)c2ccc(-n3cccn3)cc2)CCC1,-0.224883282
163
+ CC(=O)c1cc(Br)cc(F)c1OCc1ccccn1,-0.206170522
164
+ N#Cc1cccc(-c2ccc3[nH]ccc3c2)n1,-0.277406726
165
+ COc1cccc(C)c1C(=O)N(C)Cc1ncc[nH]1,0.800707006
166
+ Cc1nc(C2CCNCC2)cc(N(C)C)n1,0.654377293
167
+ CCCC(=O)Nc1ccc(C(=O)N(C)C)cc1,0.148709537
168
+ Nc1nnc(-c2ccc3c(c2)OCCO3)o1,-0.182504795
169
+ Nc1nc(N)c2c(Cl)c(Br)ccc2n1,-0.241439706
170
+ COc1ccc(CCC(=O)N2CCCNCC2)cc1,0.440998893
171
+ CS(=O)(=O)CCNC(=O)N1CC2(CCCC2)c2ccccc21,0.564677972
172
+ O=C(c1ccc(-c2ccncc2)cc1)N1CCC(O)(CN2CCCC2)CC1,1.248721737
173
+ Cc1nn(C)c(C)c1-c1cc(C(C)(C)C)nc(N2CCN(C)CC2)n1,0.258069749
174
+ CCCCN1CCc2nc3cc(C4CC4)nn3c(O)c2C1,1.422969774
175
+ CC(C)(C)c1ccc(CN2CCC(C(N)=O)CC2)cc1,-0.011133705
176
+ Cc1nc(C)c(CNc2cnn(-c3ccccc3)c2)s1,-0.283128079
177
+ C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,1.705596867
178
+ CCc1nc(C)c(Cn2ccnc2-c2cnc(N3CCCC3)nc2)s1,0.628548874
179
+ Cc1nsc(Nc2ccccc2)c1C#N,-0.434750438
180
+ CCCCOc1ccccc1-c1cc(C(=O)NCc2ccccc2C)[nH]n1,-0.166075641
181
+ COCc1noc(CNC(=O)N(C)[C@@H](C)c2ccccc2)n1,0.432686852
182
+ Cc1cc(-c2nnc3ccc4ccccc4n23)n(C)n1,0.10211628
183
+ COc1ccc2ccccc2c1CNC(=O)c1cnc(C2CC2)nc1,-0.190430393
184
+ O=S(=O)(c1cccc2c(O)nccc12)N1CCCNCC1,0.91525315
185
+ C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1,1.121361739
186
+ O=C(NCC1(c2ccccc2)CC1)c1cccnc1,-0.120933154
187
+ CCN1CCCN(C(=O)Nc2ccc(COC3CCCC3)cc2)CC1,0.961726233
188
+ N#Cc1c(O)nc2scc(-c3ccc(-c4ccccc4O)cc3)c2c1O,0.075958307
189
+ Cc1cccc(NC(=O)CSc2nncs2)c1,-0.292474426
190
+ COCCN(C)c1ccc(CN2CCc3nn(C)c(=O)cc3C2)cn1,0.480306751
191
+ C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1,1.542976897
192
+ Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1,-0.322211235
193
+ CCc1cc(NCc2cccc(OCCOC)c2)ncn1,-0.082586085
194
+ CCc1cc(CNC(=O)Nc2ccc(N3CCSCC3)cc2)on1,1.282203798
195
+ Cc1ccc(-c2cc(NC(=O)CN3CCOCC3)on2)cc1,-0.250844026
196
+ Cc1cc2ccccc2n1CC(=O)N(C)Cc1cnn(C)c1,0.330814663
197
+ CCn1nc(Cc2ccc(OC)cc2)nc1Cc1sc(C)nc1C,0.324777979
198
+ CC(C)CCN1CCC(CNC(=O)C2CC=CC2)CC1,0.576795929
199
+ O=C(Cn1nc(Cc2ccccc2)c2ccccc2c1=O)NCc1ncc[nH]1,1.966511068
200
+ Cc1cnc(-n2cnnc2)c(-c2cccc(Cl)c2Cl)c1,0.351583869
201
+ Cc1cnn(C2CN(CC3(O)CCCCC3)C2)c1,-0.311815484
202
+ C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,0.735505612
203
+ Cc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4cccnc4)o3)C2)cc1,0.457125308
204
+ CNC(=O)Cc1cccc(OCCN2CCCCC2)c1,1.070491415
205
+ C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,1.153875075
206
+ Cc1ccccc1NC(=O)Cn1nnc(C2CC2)n1,-0.047996222
207
+ CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,1.970451844
208
+ CC(=O)N1CCN([C@H]2CCN(C(=O)c3cc4cc(C)ccc4o3)CC[C@@H]2O)CC1,1.589307341
209
+ O=C1CCC(=O)N1CCN1CCCCc2ccccc21,-0.18668623
210
+ Cc1ccc2c(C(=O)N(C)C)cc(-c3cnc(C(C)C)nc3)nc2c1C,0.289342383
211
+ COc1ccccc1-c1nn(-c2ccccc2)cc1CO,-0.3784994
212
+ O/N=C1/CCCc2c1cnc1ncnn21,0.22309884
213
+ CCCc1ccc(C(=O)CSc2nncs2)cc1,-0.326773578
214
+ Cc1ccc(C(=O)Nc2ncccc2C)s1,-0.177903833
215
+ CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,0.374706153
216
+ O=C(Nc1ccc2c(c1)N(CC(F)F)C(=O)CS2)C1CC=CC1,-0.129820205
217
+ Cc1cc(C)nc(Nc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc2)n1,1.615671302
218
+ N#Cc1ccc(N2CCc3c(ncn3C3CC3)C2)nc1,-0.057022681
219
+ COC(=O)[C@@H]1C[C@H](O)CN1CC#Cc1ccc(Cl)cc1,-0.167037556
220
+ CCOCCNC(=O)c1cccc(-c2cc(F)ccc2OC)c1,-0.279460693
221
+ CCCS(=O)(=O)NC1CCN(Cc2ccc(C)c(OC)c2)CC1,0.1561912
222
+ CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12,1.453615476
223
+ Cn1cc(C(C)(C)NC(=O)C#Cc2ccc3c(c2)OCO3)cn1,0.589952849
224
+ C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1,0.595868979
225
+ O=c1c2oc3ccccc3c2ncn1Cc1ccc(Cl)cc1,-0.241688712
226
+ Cc1nc(-c2cc(C)on2)n(CCc2ccccc2)n1,-0.221745159
227
+ Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1,1.750929868
228
+ Cc1ccc(Cn2nccc2NC(=O)c2ccncc2)o1,0.357543322
229
+ c1ccc(-c2ccc(CN3CCCCCCC3)cc2)cc1,-0.170520498
230
+ CCCn1ncc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc21,0.825726869
231
+ CC(C(=O)N1CCc2sccc2C1)N1CCCN(c2ccccc2C#N)CC1,-0.059772517
232
+ Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1,0.036543864
233
+ COc1ccc(CN2CC(c3ccncc3)C2)cc1Cn1cccn1,0.803270415
234
+ Cn1nc(C2CC2)c2[nH]c(-c3cccc(CN4CCOCC4)c3)nc21,1.715892652
235
+ Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12,0.171374246
236
+ Cc1nnc(-c2ccc(N3CCC(Oc4cc(F)ccc4Cl)CC3)nn2)o1,-0.187045234
237
+ Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)c(C)c1-n1cnnn1,1.382880797
238
+ COc1ccc(Br)c(-c2nnc(N)o2)c1,-0.150551104
239
+ COC(C)(C)C(=O)Nc1ccnc(C(C)(C)C)n1,-0.222284545
240
+ C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,1.131370042
241
+ COc1ccc2cc(-c3[nH]c(-c4ccc(S(C)=O)cc4)nc3-c3ccncc3)ccc2c1,1.541831716
242
+ Cc1noc(C)c1CS(=O)(=O)C1CCCc2ccccc21,-0.020845638
243
+ Cc1ccccc1COC1CN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1,0.854274428
244
+ CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(C)=O)CC2)cc1,0.763928856
245
+ Cn1c(CNC(=O)Cc2cccc3ccccc23)nc2ccccc21,0.366691248
246
+ CCN1CCC(Nc2nc(C)cc(C)c2C#N)CC1,0.093630466
247
+ CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,0.741991773
248
+ CCN(CC)C(=O)CSCc1cncc(F)c1,-0.148063596
249
+ Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl,-0.0486772
250
+ O=C(Cc1ccc2ccccc2c1)NCCc1nc2ccccc2[nH]1,1.188176001
251
+ O=C(c1ccc(NS(=O)(=O)c2cccc3cnccc23)cc1)N1CCCC1,1.898116504
252
+ FC(F)(F)c1nccc(NCCSc2nc3ccccc3o2)n1,-0.499591167
253
+ O=C(c1cccc(CNc2ccc3nccnc3n2)c1)N1CCCCC1,1.573193915
254
+ COc1cc(Br)c(Nc2nc(-c3c(C)nc4ncccn34)cs2)c(Br)c1,0.413039743
255
+ Cn1ccc2c(C(=O)Nc3ncn(Cc4cccnc4)n3)cccc21,1.739361105
256
+ O=C(NCCc1ccc2c(c1)OCO2)C1CCCC1,-0.161435056
257
+ Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)s1,-0.136507081
258
+ CCOC(=O)N1CCN(C(=O)Nc2cccc3c2CCCC3)CC1,0.225785048
259
+ NC1CC(NC(=O)c2ccc(-c3cn[nH]c3)cn2)C12CCC2,0.952109047
260
+ CCOc1ccnc(NCCCc2nc3cc(F)ccc3[nH]2)n1,0.498019135
261
+ Cc1cccc(NC(=O)c2cccc3ncccc23)c1,-0.326775766
262
+ COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC,-0.352168503
263
+ CC(C)c1cccc(CN2C(=O)N(C)C3(CCCCC3)C2=O)n1,0.053279363
264
+ Cc1ccc(C)c(S(=O)(=O)N2CCCN(C3CCC3)CC2)c1,-0.218198202
265
+ Cc1noc(C)c1CS(=O)(=O)Cc1cccc2c1OCCO2,0.39060979
266
+ COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1,2.175835946
267
+ O=C(Nc1nnc2n1CCCC2)c1cscn1,0.617025715
268
+ CN(C)c1ccc(-c2ccc(COCc3cccs3)cc2)nn1,-0.315710209
269
+ Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCC(Cc2ncncc2C(N)=O)CC1,1.268655586
270
+ CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccccc2Cl)C1,-0.017278025
271
+ Clc1ccccc1CNCc1ccc2c(c1)OCCO2,-0.35373457
272
+ CC1CCN(CCNC(=O)c2ccncc2)CC1,0.361139584
273
+ CN(C)C(=O)c1ccnc(NCc2cccc(C#N)c2)c1,0.757610352
274
+ CC1CN(C(=O)c2cccnc2N2CCOCC2)CC(c2ccccc2)O1,0.717768559
275
+ Clc1ccc(-c2ccc(CNCC3CCCO3)o2)c(Cl)c1,-0.204548622
276
+ CC(=O)N1CCN(CCNC(=O)N2CCc3sccc3C2)CC1,1.482205221
277
+ O=C(NCCc1cn2c(n1)CCCC2)c1ccccn1,1.085319411
278
+ O=C1CN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCN1,0.923784715
279
+ c1cncc(-c2nnc3n2[C@H]2CN(Cc4cccs4)C[C@H]2CC3)c1,0.429683007
280
+ CCCCCCNc1ncnc2[nH]ccc12,-0.302947354
281
+ CCOCC(=O)NCc1cc(C2CC2)n(C2CCCC2)n1,-0.114810987
282
+ c1ccc(-c2nsc(N3CCCN(c4nccs4)CC3)n2)cc1,-0.182993571
283
+ COc1ccc(-c2nnc(-c3ccccc3)o2)cc1OC,-0.64410218
284
+ Cc1ccc(C(=O)NC2CCN(CC#N)CC2)cc1Br,-0.045748652
285
+ CCCn1ncc(CN2CCC(c3cc4cccnc4[nH]3)CC2)c1C,0.947269053
286
+ COc1cc(OC)cc(-c2c(C)ncnc2OC)c1,-0.12524595
287
+ Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)C1CCCCC1,0.549663428
288
+ COc1cccc(CN(C)c2cc(N3CCCC3)ncn2)n1,-0.165816
289
+ c1ccc(-c2n[nH]c(C3CCN(c4cnc5ccccc5n4)CC3)n2)cc1,0.077885977
290
+ CCc1ccc(-c2nccn2CC(=O)Nc2ccc(C)cc2F)nc1,-0.139668825
291
+ O=C(c1ccc2[nH]ccc2c1)N1CCCC(c2cccc(-c3ccc(F)cc3)n2)C1,0.203055454
292
+ O=C1CN(C(=O)c2ccc(F)cc2)CCN1,0.355665263
293
+ NC(=O)c1cnc(NC2CC2)nc1CCNC(=O)C1(c2cccc(F)c2)CCOCC1,1.51373341
294
+ O=c1n(CCn2ccnc2)nnn1-c1cccs1,-0.132206824
295
+ Cc1nn(C)c2nc(N3CCN(C)C[C@@H]3c3ccccc3)sc12,-0.072219063
296
+ CC(=O)Nc1cccc(OCC(=O)N2CCCCC2)c1,1.074655463
297
+ COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC)c(F)c2)c1C,0.175740046
298
+ O=C(NCc1cnn(-c2ccccc2)c1)C1CCC1,-0.140815448
299
+ Cc1ccc(CCC(=O)Nc2nccc3sccc23)o1,-0.332347971
300
+ COCC(=O)N1CCC(Cc2ccccc2-c2cccc(F)c2)(C(=O)NC(C)C)CC1,1.519214154
301
+ CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,0.891865247
302
+ Cc1nc(-c2ccccc2)c(C(=O)Nc2ccccc2)s1,-0.243244904
303
+ Nc1ncc(-c2cc(C3C4CN(C5COC5)CC43)n(CC3CC3)n2)cc1C(F)(F)F,0.038995578
304
+ O=c1oc2cccnc2n1Cc1ccccn1,0.395659597
305
+ O=C(NCCc1cnn[nH]1)C1Cc2ccccc2C1,0.392596822
306
+ CNC(=O)c1ccc(N(C)C2CCC2)nn1,-0.232246634
307
+ CN(Cc1ccc(C(=O)O)cc1)C(=O)c1ccnn1C,-0.178606365
308
+ Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,1.800036621
309
+ CON(C)C(=O)CCc1c(C)nn(C)c1C,0.123270222
310
+ CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1,0.123834907
311
+ Cc1nn(-c2ccccn2)c2nc(C3CC3)cc(C(=O)O)c12,0.402088014
312
+ Fc1ccc(F)c2c(NCc3ccc(N4CCOCC4)nc3)ccnc12,0.111837627
313
+ COc1ccccc1/C=C/CN1C[C@H]2CCCN2C[C@@H]1C,-0.129961745
314
+ N#C/C(=C\c1cnn(Cc2ccccc2)c1)c1nc2cc(Cl)ccc2c(=O)[nH]1,0.068462042
315
+ NC(=O)C1CCN(C(=O)CCc2ccc(Cl)cc2)CC1,0.795365902
316
+ CCn1ncnc1-c1[nH]cnc1-c1ccccc1,0.339381008
317
+ CC(=O)N1CC[C@H]2O[C@H]3c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)cc4OC(C)(C)[C@@H]3C[C@H]2C1,-0.170773856
318
+ O=C(Nc1ccccc1)c1c([O-])n(-c2ccccc2)n[n+]1Cc1ccccc1,-0.061383294
319
+ COc1ccccc1CC(=O)Nc1ncc(C)s1,-0.171062333
320
+ COc1ccc(C(=O)c2ccc(Cl)cc2)c(OC)c1,-0.28214926
321
+ O=C(CCc1cccs1)Nc1ccc(N2CCOCC2)cn1,-0.208932317
322
+ CCCc1ncncc1C(=O)NCc1noc(C2CC2)n1,0.23826991
323
+ O=c1c(=O)n(-c2ccc(F)c(F)c2)ccn1Cc1ccccc1Cl,-0.157517765
324
+ COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1,-0.364638431
325
+ CN1C(=O)N(CC(=O)NCc2ccc(Cl)cc2)C(=O)C12CCCCC2,0.742348022
326
+ Cc1cc(C)n2ncc(C(=O)Nc3cccc(C(=O)O)c3)c2n1,-0.149624912
327
+ Clc1cccc(CNc2nc(C3CC3)no2)c1,-0.322188489
328
+ COc1cccc(OCCCn2cncc2-c2cc3c(cc2OC)OCCCO3)c1,0.722245294
329
+ COC(=O)N1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,-0.179893138
330
+ CCN1CCc2ncnc(N(C)Cc3ccc4c(c3)OCCO4)c2C1,-0.104246303
331
+ O=C(NCCCNC(=O)c1cc2ccccc2[nH]1)c1ccc2c(c1)OCCO2,0.828402714
332
+ O=C(CSC1CCCC1)N1CCC(n2ccnn2)CC1,0.112942152
333
+ O=C(c1cn(Cc2cncn2Cc2ccc(Br)cc2)cc1-c1cccc2ccccc12)N1CCOCC1,1.357427307
334
+ Cc1nc(N(C)C)nc(C)c1NC(=O)C1CCCCC1,-0.183312397
335
+ CCOC(=O)c1cccnc1-c1cccc2ccnn12,-0.163322864
336
+ Cc1csc(CN(C)c2ccnc(N(C)C)n2)n1,-0.238222585
337
+ CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1,-0.38705313
338
+ O=C(c1ccc(O)nc1)N1CCN(c2ncccn2)CC1,0.845079437
339
+ CC(C)n1ccc(C(=O)N2CCS(=O)(=O)C(C)(C)C2)n1,0.383073854
340
+ Cc1ccc2nc3c(c(C(=O)NCc4cnn(C)c4)c2c1)CCCC3,1.249681772
341
+ CCC(Nc1cnn(C)c1)c1ccc2c(c1)OCCO2,-0.078402034
342
+ CSCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1,-0.157921774
343
+ CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccc(F)cc2)C1,0.184537071
344
+ Cc1ncc(CN2CCC(Nc3ccc4nnnn4n3)C(C)C2)s1,1.439027359
345
+ O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1,0.468083204
346
+ Clc1ccc2c(Oc3cccnc3)ncnc2c1,-0.184449341
347
+ O=C(CN1CCSC1=O)Nc1ccccc1F,-0.131142413
348
+ COCc1nn(CCCN2CCCCC2)c(=O)o1,-0.178989188
349
+ CNc1ncnc2c1ncn2[C@H]1CC[C@H](NC(=O)CCCNC(=O)OC(C)(C)C)[C@H](O)[C@H]1O,0.505293073
350
+ COc1cc2cc(N)c(C3CCN(C(=O)C(C)(C)C)CC3)nc2cc1OC,0.76342456
351
+ Cc1ncc(-c2ccccn2)c(CCNC(=O)C2CCCC2)n1,0.888055024
352
+ COc1ccccc1NC(=O)CSc1nc(C(C)(C)C)nc2ccccc12,0.101841486
353
+ CC(C)[C@H](Nc1ncc(Cl)cn1)C(=O)N1CCCC1,0.032113569
354
+ CC(=O)NC1(C(=O)N2CCCN(C3CC3)CC2)CCC(C)CC1,1.576442789
355
+ CN(CCN1CCCCC1)c1cncc(C(N)=O)n1,0.644203043
356
+ Cc1cc(C(=O)NC2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)on1,-0.123439753
357
+ Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,0.568639918
358
+ Cc1ccsc1-c1nsc(NC(=O)CN(C)C)n1,-0.058673935
359
+ Cc1ccc(NS(C)(=O)=O)c(C(=O)N(C)c2ccc3ccccc3c2)c1,0.254894493
360
+ CC(C)(C)NC(=O)Cn1nc(C(c2ccccc2)c2ccccc2)oc1=O,0.609120937
361
+ Cc1nc(O)c2c(n1)CN(Cc1ccccc1)CC2,0.990555013
362
+ O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1,-0.335785963
363
+ Cc1ccccc1C(=O)N1CCC(O)(Cn2ccnc2C)CC1,0.69261281
364
+ CSc1nccc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)n1,-0.237265397
365
+ Cc1ccc(Nc2ccnc(Nc3ccc(C)cc3)n2)cc1,-0.699657393
366
+ CON(C)C(=O)Cc1c(C)[nH]c2ccccc12,-0.20271854
367
+ Cc1cc(C)nc(N2Cc3ccccc3C2=N)n1,-0.09327523
368
+ Cc1ccc(CNC(=O)c2cccs2)cn1,-0.074496571
369
+ CCOC(=O)c1ccc(OCC(=O)c2c[nH]c3ccccc23)cc1,-0.341226036
370
+ CCn1nccc1-c1cc(C)nc(N2CCCC2)n1,-0.193182682
371
+ COc1cccc(-n2c(S)nnc2COc2cccc3ccccc23)c1,0.029897367
372
+ COCCN1CCOc2nc3c(C)cccc3cc2C1,-0.248957344
373
+ O=C(c1cc(F)ccc1F)N1CCN(C(=O)C2CC2)CC1,0.082084111
374
+ C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1,1.342645173
375
+ Cc1nc(NC(c2nccn2C)C2CC2)c2sccc2n1,1.142006289
376
+ CC(C)c1nnc(CN2CCN(c3nccs3)CC2)o1,-0.01269957
377
+ Cc1ccc(Cn2ccn(-c3ccc(F)c(F)c3)c(=O)c2=O)cc1,-0.173561175
378
+ CCCc1cc(CNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)on1,1.215782009
379
+ CCN(C(=O)c1cc(NC(C)=O)ccc1F)C1CCCC1,1.151528389
380
+ Cc1cc(C)cc(C(=O)Nc2nn(C(C)(C)C)cc2C#N)c1,0.323142387
381
+ Cn1c(=O)c(C(=O)CSc2nc3ccccc3n2C)c(N)n(Cc2ccccc2)c1=O,1.114002873
382
+ Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,0.063879255
383
+ Cc1ccc(CCNc2ccc(C#N)nc2)cn1,-0.258204709
384
+ O=C(CC/C=C/c1ccccc1)Nc1ccccc1N1CCOC1=O,0.389792404
385
+ N#Cc1ccc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)c(F)c1,0.80685803
386
+ CCCOc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2)C1,-0.142465812
387
+ COc1ccccc1-c1cc(C(C)(C)C)nc(-c2ncccn2)n1,0.296836399
388
+ Cc1n[nH]c(-c2c(C)c3cc(F)ccc3n2C)n1,-0.293555531
389
+ O=C(Cc1cccc(I)c1)N1CC(CO)C1,0.201685782
390
+ O=C(NCC1CCC2(CC1)OCCO2)c1[nH]nc2c1CCCC2,0.772074202
391
+ O=C(O)CCC(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O,-0.461796044
392
+ COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O,1.961285944
393
+ CC(C)(C)C(=O)N1CCN(C(=O)CCN2CCOC2=O)CC1,1.812496417
394
+ CN(C)c1ccc(-c2ccc(C(=O)NCCN3CCCC3=O)cc2)nn1,1.741872227
395
+ N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1,1.126957557
396
+ Cc1cc(CN2CC(O)(CC#N)C2)ccc1F,-0.220272292
397
+ COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1,1.441330176
398
+ N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CC1,-0.087873397
399
+ CC(C)(C)N1CCCN(C(=O)CNc2ccc(C#N)cc2)CC1,-0.052247013
400
+ CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)COc2ccccc2)CC1,1.490875382
401
+ CC(C)c1nnc(NCc2ccn(C)c2)o1,-0.114863151
402
+ Cc1nccc(NC(=O)CCc2ccncc2)c1Cl,-0.083202685
403
+ CO[C@H]1CC[C@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)CC1,0.936409998
404
+ Cc1nc(CN2CCC(CNC(=O)COc3ccccc3Cl)CC2)c[nH]1,0.725943385
405
+ C[C@@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21,1.338596624
406
+ COc1cccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)c1,0.378228288
407
+ CN(CCNC(=O)NC1CCOCC1)C1CCCC1,1.259458419
408
+ N#CC1(NC(=O)CN2CCOCC2)CCCCCC1,0.330369893
409
+ Fc1ccc(Nc2nc(N3CCCCC3)c3nccnc3n2)cc1,-0.516295395
410
+ Cc1cc(N2CCN(CC3CCN(C(=O)CC(C)C)CC3)CC2)n[nH]1,0.976895355
411
+ c1nc(NC2CCN(C3CC3)CC2)c2sccc2n1,0.094514341
412
+ Cc1ccc(-c2noc(CCC(=O)N3CCCC3(C)C)n2)cc1F,-0.271657308
413
+ CC(C)Oc1ccc(C#N)cc1NC1CCN(C)CC1,0.400219268
414
+ Nc1ncnc2ccc(-c3ccnc(F)c3)nc12,-0.139105165
415
+ CC(C)c1nc2c(n1C)CCN(C(=O)c1cccc(C(F)(F)F)c1F)C2,0.903656713
416
+ O=C1CCCN1CCc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1,1.280369079
417
+ Cc1cc(C)c(NC(=O)CN(C)c2ccc(C#N)nc2)c(C)c1,0.825482136
418
+ CC(C)(C)C(=O)Nc1nnc(Cc2ccccc2)s1,0.076743253
419
+ CN(Cc1nncn1C)C1CCN(c2ccccc2F)CC1,0.314435217
420
+ O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCc2ccccc21,1.707570176
421
+ CCOC(=O)CNC(=O)c1ccc(O)cc1O,-0.152155262
422
+ Cc1nc(CC2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc(NC2CCCC2)n1,1.055508581
423
+ Cc1cc(F)ccc1CC(=O)N[C@@H]1CCOC[C@H]1OCCO,1.293835589
424
+ CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,1.33702227
425
+ O=C(O)c1csc(Cc2ccc(Cl)cc2)n1,-0.398284754
426
+ COc1cc(OC)cc(C(=O)NCc2noc(-c3ccccc3)n2)c1,-0.475032434
427
+ CC(C)Oc1ccc(CCNC(=O)N2CCC[C@H]2C(=O)N2CCCCC2)cc1,1.7063558
428
+ COc1cccc(-c2nnn(Cc3cc(F)cc4cccnc34)n2)c1,-0.313073267
429
+ O=C(Cn1nc2n(c1=O)-c1ccccc1C1=NCCN12)N1CCCc2ccccc21,0.861703588
430
+ CCc1c(C(=O)N2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)[nH]c2ccc(C)cc12,0.618089766
431
+ O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1ccco1,1.688285214
432
+ COC1(c2nc(Cc3ccccc3)no2)CCN(Cc2cnc(C)o2)CC1,0.047534209
433
+ O=C([C@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCc2ccccc2C1,-0.103347886
434
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435
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436
+ CCONC(=O)c1sc(C)nc1C,-0.10351373
437
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438
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439
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440
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441
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442
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443
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444
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446
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448
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449
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450
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451
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452
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453
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454
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455
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456
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457
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458
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459
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460
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461
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462
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463
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464
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465
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466
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467
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468
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469
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470
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471
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472
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473
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474
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475
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476
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477
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478
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479
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480
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481
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482
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483
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484
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485
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486
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488
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489
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490
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491
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493
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494
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495
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497
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498
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499
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505
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514
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515
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521
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522
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525
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526
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528
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529
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530
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The diff for this file is too large to render. See raw diff
 
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32
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33
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34
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35
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36
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39
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40
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41
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43
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44
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45
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+ COc1ccc(S(=O)(=O)N2CCC(N3CCC(C)CC3)CC2)cc1,1.751610089
50
+ O=c1[nH]c2nc(N3CCc4ccccc4C3)ncc2c(=O)n1-c1ccccc1,-0.698970004
51
+ OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1,1.620136055
52
+ Cc1cccnc1NC(=O)c1csc(-c2ccccc2)n1,1.635282638
53
+ O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1,1.487138375
54
+ Cc1ccc(C(=O)N2CCC(Cc3ccccc3-c3ccccc3)(C(=O)N(C)C)CC2)s1,1.376576957
55
+ Cc1sc(NC(=O)CN2CCOC(C3CCCO3)C2)c(C)c1C,1.784617293
56
+ Cc1nc(N(C)C)nc(C)c1NC(=O)C1CCCCC1,1.693199145
57
+ CS(=O)(=O)CCNC(=O)N1CC2(CCCC2)c2ccccc21,1.675503385
58
+ CCN(CC)CCCNc1ncc(-c2cc(C)no2)c(-c2ccco2)n1,1.843544212
59
+ COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC,0.993876915
60
+ Cc1nc(CC2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc(NC2CCCC2)n1,1.781539969
61
+ C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1,-0.769551079
62
+ O=C(Cc1cccs1)NCc1ccccc1F,1.541454429
63
+ CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O,1.82672252
64
+ O=C(c1ccccc1F)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O,1.51851394
65
+ Cc1ccc2nc3c(c(C(=O)NCc4nnc5n4CCC5)c2c1)CCCC3,1.756636108
66
+ CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl,-0.657577319
67
+ CCC(=O)NCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12,1.271376872
68
+ Cc1cccc2c(=O)n(CCC(=O)Nc3cc(C4CC4)n[nH]3)cnc12,0.916980047
69
+ Cc1nn(C)c(C)c1CCC(=O)N1CCN(C)Cc2ccccc21,1.72427587
70
+ O[C@@H]1C[C@@H](c2nc(-c3cccnc3)no2)N(CCCc2ccccc2)C1,1.658964843
71
+ COc1ccc(-c2nnc(NC(=O)c3ccc4ccccc4c3)o2)cc1OC,-0.568636236
72
+ N#Cc1ccccc1N1CCC(N)CC1,1.738225448
73
+ Cn1cc(C(=O)N2CCC(c3cc(C(F)(F)F)c4c(n3)CCNC4=O)CC2)ccc1=O,1.724603515
74
+ COc1ccc(C(=O)Nc2ccc3oc(C)nc3c2)c(OC)c1,1.188647296
75
+ OC1CCN(c2ncc(-c3cnccn3)c(-c3cccs3)n2)CC1,1.680063427
76
+ CC(C)c1csc(NC(=O)C2CCN(c3ncccn3)CC2)n1,1.65079304
77
+ c1ccc(-c2noc(NCC3CCC3)n2)cc1,1.540079089
78
+ COc1cc2nc(/C=C/c3cocn3)sc2cc1OC,1.092018471
79
+ Cc1ccc(-c2nc(CN3CCOCC3)n(Cc3ccc(F)cc3)n2)o1,1.461348434
80
+ COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,1.004321374
81
+ CCN(C(=O)N1CCC(CC(=O)N2CCN(C)CC2)CC1)C(C)C,1.910250772
82
+ O=C(O)c1nc(-c2ccccc2)oc1-c1ccccc1,1.610660163
83
+ COc1ccc(-c2nc(CN3CCC[C@H](O)C3)no2)cc1,1.566201719
84
+ CN(CC#N)C(=O)c1cccc(CN2CCCC2)c1,1.543074235
85
+ c1ccc2[nH]c(C3CCNCC3)nc2c1,1.750354089
86
+ C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1,1.456366033
87
+ Cn1ccc(C(=O)N2CCCC(c3cccc(-c4cccc(Cl)c4)n3)C2)n1,1.426511261
88
+ N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4ccc(F)cc4)C2)C3)c1,1.511080846
89
+ CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)O,1.710878618
90
+ C=CCn1cc(CNCc2csc3ccc(Cl)cc23)c(C)n1,1.330413773
91
+ NC(=O)CN1CCC(CCc2ccccc2)CC1,1.616265405
92
+ CN(C)CCn1ccc2cc(NC(=O)c3ccc(=O)[nH]n3)ccc21,1.728434951
93
+ Cn1ccnc1CCNC(=O)c1cccc2cccnc12,1.618257345
94
+ Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,1.811239773
95
+ Cc1cccc2sc(NC(=O)c3cccnc3)nc12,-0.283996656
96
+ Fc1ccc2[nH]c(CO[C@H]3CN(Cc4ccccc4)C[C@H]3F)nc2c1,1.549003262
97
+ Cc1cc(C)c(C#N)c(N2CCN(CC(=O)Nc3ccccc3Cl)CC2)n1,0.037426498
98
+ CCc1nc(NC(=O)c2ccccc2F)sc1C,1.361916619
99
+ CSc1ncccc1C(=O)Nc1ccc(N2CCCCC2=O)cc1,0.952792443
100
+ CN(C)C(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1,1.666985718
101
+ Nc1nc(N)c2c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cccc2n1,-0.397940009
102
+ CC1CCN(CCNC(=O)c2ccncc2)CC1,1.533899101
103
+ COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2,1.790285164
104
+ Cc1cc(C(=O)NCC2CC2)n2nccc2n1,1.702344358
105
+ O=C(CCN1C(=O)CCC1=O)Nc1cccc2ncccc12,1.655138435
106
+ CCN(CC)C(=O)N1CCC(C(=O)O)CC1,1.779452183
107
+ N#Cc1ccc(CCC(=O)Nc2ccncc2)cc1,1.579097327
108
+ Cc1ccc(/C(N)=N/OC(=O)c2ccc3c(c2)OCCO3)cc1,-0.48148606
109
+ CN(Cc1n[nH]c2c1CCCC2)c1nccnc1C#N,1.311753861
110
+ Cn1ccnc1CNc1cc(Br)ccc1-n1cccn1,1.686636269
111
+ Cc1ccnc(NC(=O)C2CCN(CCc3cccs3)CC2)c1,1.816440168
112
+ Cc1cc(C)cc(C(=O)Nc2nn(C(C)(C)C)cc2C#N)c1,1.586699802
113
+ O=C1CN(C(=O)c2ccc(F)cc2)CCN1,1.672190251
114
+ NCCN1CCN(C/C=C/C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1,1.480006943
115
+ Cc1cc(Oc2ncccn2)ccc1NC(=O)c1c(C)oc(C)c1C,1.740046724
116
+ CCc1nnsc1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,1.508529719
117
+ O=C(c1cccc2ccccc12)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,1.751279104
118
+ CCc1cnc(NCc2ccc(CN3CCCC3)cc2)nc1,1.50242712
119
+ Cc1nc(-c2ccccc2)ccc1C(=O)N1CCCS1(=O)=O,1.894924977
120
+ CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(C#N)c1,1.749968084
121
+ O=C(NCCN1CCC(c2ccccc2)CC1)c1ccc2ncsc2c1,1.643650038
122
+ COc1ccc2c(-c3ccccc3)cc3nnnn3c2c1,-0.823908741
123
+ COc1cc2c(cc1NC(C)=O)oc1ccccc12,1.536558443
124
+ O=C(Nc1ccccc1)c1sc(N2CCOCC2)nc1-c1ccccc1,-0.585026652
125
+ c1ccc(-n2cc(CNc3ncccn3)cn2)cc1,1.613947477
126
+ CCN(C(=O)CN1CCNC(=O)C1)c1ccc(F)cc1,1.541828767
127
+ CN(Cc1cscn1)c1nc2c(cc1C#N)CCC2,1.526339277
128
+ CCc1nnc(Oc2cccnc2)c(C#N)c1CC,1.484869033
129
+ Oc1ccc(-c2noc(-c3cccnc3)n2)cc1,0.701567985
130
+ O=C(CCc1ccco1)Nc1ccccc1OC(F)F,1.649626887
131
+ CCc1noc(COc2c(C)ccnc2Cl)n1,1.366982976
132
+ Nc1ccc(N2C(=O)CCCC2=O)cc1,1.447158031
133
+ CNC(=O)Cn1ccc2cc(OC)ccc21,1.600646236
134
+ O=c1c2cc(OCc3ccc(Cl)cc3)ccc2nc2n1CCCCC2,-0.420216403
135
+ O=C(C1CCCN(C(=O)N2CCCC2)C1)N1CCc2ccccc2C1,1.758533422
136
+ CNCC(=O)Nc1cc(Cl)c(OCCOC)c(Cl)c1,1.941014244
137
+ Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1csc(C(=O)Nc2ccccc2)c1,1.788804493
138
+ Cc1oc(C)c(C(=O)N(C)Cc2ccccc2N2CCOCC2)c1C,1.790636962
139
+ N#Cc1ccc(COc2ccccc2C#N)cc1,0.23299611
140
+ O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,1.183839037
141
+ CC(C)(C(=O)NCc1ccccn1)c1ccccc1,1.889805752
142
+ O=C1CN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCN1,1.591064607
143
+ OCCCCCn1cc(-c2ccccc2-c2ccco2)nn1,1.04453976
144
+ O=C(NCC1CCC1)c1ccc(-n2ccnc2)nn1,1.533263517
145
+ Cc1cnn(Cc2nnc(-c3ccccc3)s2)c1,1.352375495
146
+ Cc1ccc(CC(=O)NCc2cccc(C(=O)Nc3ccccc3)c2)cc1,-0.420216403
147
+ CCCNC(=O)c1ccnc(N(C)C)c1,1.580924976
148
+ N#Cc1cccc(NC(=O)C2CCC2)c1,1.528402438
149
+ CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CC[C@H](N)C3)c12,1.532244644
150
+ Cc1ccc(C(=O)Nc2ncccc2C)s1,1.5774918
151
+ O=C(CN1CCSC1=O)Nc1ccccc1F,1.500236475
152
+ Cc1cccc(OCCCNc2cc(Cn3c(C)nc4ccccc43)nc(N)n2)c1,1.549983611
153
+ Cc1nc2cc(NC(=O)CCc3c(C)noc3C)ccc2o1,1.592509848
154
+ Cc1nc(Cl)cc(Nc2ccc3c(c2)N(C)C(=O)CO3)n1,1.477555332
155
+ O=C(NCCNc1ncccc1C(F)(F)F)c1cnc2ccccn2c1=O,1.823474229
156
+ COc1ccc(C(=O)N(C)Cc2nccn2C)c(F)c1,1.720242018
157
+ O=C(Nc1ccn(-c2ncccc2Cl)n1)c1csnn1,1.454692449
158
+ CCn1ncc(CN2CCC(c3nc(N(C)C)ncc3-c3ccc(OC)cc3)CC2)c1C,1.720737977
159
+ COc1ncccc1CNc1ncnc2c1cnn2C,1.668479103
160
+ C[C@@H](/C=C\C(F)(F)F)Oc1cc(-c2cc(-c3cc(CN(C)C)cs3)cnc2N)ccc1C(N)=O,1.326335861
161
+ CCSCc1nc(N)c2ccccc2n1,1.4827307
162
+ N#Cc1ncn(Cc2ncc(-c3ccccc3)s2)c1C#N,1.647871765
163
+ COc1cccc(CN2CCC(Cc3ccc(-c4cccnc4)cc3)(C(N)=O)CC2)c1,1.848804701
164
+ CC(C)Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCCC1,1.797059695
165
+ O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F,1.84260924
166
+ Cc1ccccc1N1C(=O)c2ccc(C(=O)NC(C)(C)C)cc2C1=O,1.69818757
167
+ Cc1cccc(NC2CCN(Cc3ccncc3)CC2)n1,1.575187845
168
+ CC(C)(C)c1ccc(C2=NC3(CCNCC3)NC2=O)cc1,1.653694795
169
+ CN(C)CCOc1ccc(-c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)cc1,0.041392685
170
+ O=C(C1CCCN(c2cnccn2)C1)N1CCc2ccccc2C1,1.725911632
171
+ Cc1nccc(-c2cccc(-n3ccnc3C(C)C)c2)n1,1.606381365
172
+ COCCc1nc(-c2cnc(C3CC3)nc2)n(Cc2ccc(F)cc2)n1,1.532372134
173
+ Cc1ccc(NC(=O)c2nn(-c3ccccc3)nc2C)cc1,-0.537602002
174
+ CC1(c2nnc(-c3cc(-c4ccccc4)n[nH]3)o2)CCOCC1,1.263636069
175
+ CCN1C(=O)C(=O)N(Cc2sc3ccccc3c2Cl)C1=O,-0.522878745
176
+ Cc1nonc1C(=O)NCCc1c[nH]c2cccc(C3(O)CCOCC3)c12,1.786751422
177
+ N#Cc1ccsc1NC(=O)c1ccccn1,0.771587481
178
+ Nc1cnn(CC(=O)N2CCCCC2)c1,1.561339941
179
+ O=C(NCCc1ccc(O)c(O)c1)Nc1ccccn1,1.67660217
180
+ CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(OS(=O)(=O)C(F)(F)F)c3n2)COC1,-0.397940009
181
+ Cc1cc(C)c(CC(=O)N2CC(CO)C2)c(C)c1,1.665956029
182
+ Cn1cnnc1CNc1ccccc1C#N,1.526726867
183
+ C#CCNC(=O)c1ccc(OC)c(OC)c1,1.42975228
184
+ O=C(CCNc1ncccn1)N1CCc2ccccc2C1,1.545059585
185
+ CCOc1ccc(CC(=O)NCCn2cccnc2=O)cc1,1.835817354
186
+ O=C(c1cc(-c2ccccc2)[nH]n1)N1CCc2ccccc21,-0.075720714
187
+ CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(C)=O)cc1,-0.346787486
188
+ O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,1.704150517
189
+ OC[C@H](Nc1cncc(-c2ccc3[nH]ncc3n2)c1)c1ccccc1,1.514149134
190
+ O=C(NCc1cccnc1)c1cnn(-c2ccccc2)c1,1.583198774
191
+ Cc1ccc([C@@H]2N[C@@H](Cc3ccccc3)C(=O)N2C)o1,1.726727209
192
+ Clc1cccc(CNc2nc(C3CC3)no2)c1,1.466719372
193
+ Cc1noc(C(C)C)c1C(=O)Nc1ccccn1,1.765445018
194
+ CC(C)(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(C(=O)NC4CC4)cc3)n2n1,-0.397940009
195
+ CC(=O)Nc1cccc(OC(=O)N2CCOCC2)c1,1.753812784
196
+ N#Cc1cc(-c2ccccc2)sc1N,0.477121255
197
+ O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,1.780605306
198
+ CN1CCC(C(=O)N2CCC(c3cc(C(F)(F)F)c4c(n3)CCNC4=O)CC2)CC1,1.718501689
199
+ N#Cc1c(N)nc(-c2ccccc2)nc1C(F)(F)F,-0.721246399
200
+ CCn1c(SC)nnc1C1CCN(C)CC1,1.615107987
201
+ CC(C)(C)c1ccc(CN2CCC(C(N)=O)CC2)cc1,1.679064318
202
+ c1ccc(OCc2cc(CC3(NCc4cnc5ccccc5c4)COC3)no2)cc1,1.117271296
203
+ O=C(Nc1nc2ccccc2[nH]1)C1CCCCC1,0.388278863
204
+ O=c1[nH]c2ccccc2n1C1CCN(Cc2nc(-c3ccsc3)no2)CC1,0.763427994
205
+ Cc1nn(C)c(C)c1CCC(=O)N1CCCc2ncccc21,1.733999287
206
+ CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccccc2Cl)CC1,1.290034611
207
+ Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1,1.147985321
208
+ CCOc1ccc(Nc2ncccc2C#N)cc1,0.965201701
209
+ COc1ccccc1-c1nnc([C@H]2CCN(Cc3ccccc3C)C2)o1,1.568788212
210
+ CCc1noc(CN2CCCN(C(C)=O)c3ccccc32)n1,1.743823222
211
+ Cc1ccc2cccc(OCC(=O)N(C)c3ccccc3)c2n1,1.740125737
212
+ CC(C)c1noc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1,1.72427587
213
+ Cn1cc(CN2CCN(c3ccccc3O)CC2)c(-c2ccncc2)n1,1.520876382
214
+ CCn1cnnc1C1CCCN(c2ncnc3sc(-c4ccccc4)cc23)C1,1.540954809
215
+ CN(C)c1nc(N)nc(Sc2ccccc2)n1,0.492760389
216
+ Cc1cc2nc(CCC(=O)N3CCC(c4ccc(C(=O)N(C)C)c(N)n4)CC3)[nH]c2cc1C,1.59835271
217
+ N#Cc1ccc(N2CCc3c(ncn3C3CC3)C2)nc1,1.658202253
218
+ CN1CCN(CCOc2ccccc2N)CC1,1.580810973
219
+ Cc1ccc(NC(=O)c2cccc3cccnc23)cc1,0.755874856
220
+ Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)cn1,-0.698970004
221
+ Cc1nc([C@H]2CC[C@H](CNC(=O)CN3CCC(c4ccccc4)CC3)CC2)ccc1C(N)=O,1.846027675
222
+ O=C(CCc1cccs1)Nc1ccc(N2CCCC2)cn1,0.071882007
223
+ CCCn1ncc2[nH]c(-c3cc(Cn4cncn4)c(C)cc3C)nc21,1.526468512
224
+ Cc1ccc(F)cc1CNc1cc(C(=O)N(C)C)ccn1,1.676053125
225
+ Cc1cccn(Cc2cccc(F)c2)c1=O,1.377488383
226
+ Cc1ccc(CN(C)c2ncnc3c2cnn3C)o1,1.612041745
227
+ NC(=O)Cc1nc(-c2ccc(Cl)cc2Cl)cs1,1.613313161
228
+ CCc1ncc2c(n1)CN(c1ccnc(-c3ccccc3)n1)CC2,1.542576476
229
+ CCc1noc(-c2ccc(CCN)cc2)n1,1.644241586
230
+ O=C(c1ccncc1)N1CCC(c2cnccn2)CC1,1.786467477
231
+ O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,1.11058971
232
+ Nc1ccccc1OCCn1ccnc1,1.391993072
233
+ Cc1nnc(N2CC[C@H](O)C2)c(C#N)c1C,1.494711025
234
+ CC(C)(C)c1nnnn1CC(=O)NC12CC3CC(CC(C3)C1)C2,1.412292509
235
+ COc1ccc(-c2csc(CC(N)=O)n2)cc1,1.495544338
236
+ Cc1csc(Nc2ccc(C#N)cc2)n1,1.582063363
237
+ COc1cccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)c1,1.702861171
238
+ CCc1nc(CN2C(=O)COc3ccc(F)cc32)cs1,1.320354033
239
+ CN1CCCN(C(=O)NCCOc2ccc3c(c2)OCO3)CC1,1.844849801
240
+ COC(=O)Nc1ccc(Oc2nc3ccccc3o2)cc1,1.346352974
241
+ CCc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1,0.06069784
242
+ NC(=O)Cn1nnc(-c2ccccc2F)n1,1.062581984
243
+ c1ccc(Cc2ccccc2-c2nnc(-c3cccnc3)o2)cc1,-0.657577319
244
+ Cc1cnn(CC2CC2)c1NC(=O)/C=C/c1ccccc1,1.514547753
245
+ Cc1cc(Nc2ccc3c(c2)oc(=O)n3C)nc(C2CC2)n1,0.727541257
246
+ CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1,1.344392274
247
+ Cc1nn(Cc2csc(-c3cccs3)n2)c(N)c1C#N,1.597695186
248
+ O=C(Nc1nc2ccccc2[nH]1)c1cc(-c2ccccc2)nc2ccccc12,-0.346787486
249
+ Cc1cc(C)nc(NC(=O)N(C)C2CCC2)c1,1.615213335
250
+ COc1cccc(-n2c(S)nnc2COc2cccc3ccccc23)c1,-0.585026652
251
+ CCn1cc(NC(=O)c2ccccc2C)cn1,1.507451061
252
+ Cc1ccc(-c2nc(C(=O)N3CCc4ccccc4C3)cs2)o1,1.555698895
253
+ C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccccc1,0.350248018
254
+ CC(C(=O)N1CCc2sccc2C1)N1CCCN(c2ccccc2C#N)CC1,1.408239965
255
+ Fc1ccccc1CNc1nc(-c2ccccc2)no1,0.545307116
256
+ CN(CC1(O)CCCC1)c1ncccn1,1.51308436
257
+ c1cnc(NCCc2cccc3cccnc23)nc1,1.567731963
258
+ Cc1cc(NC(=O)c2ccc(Cl)cc2F)no1,0.84509804
259
+ CCc1nnc(NC(=O)c2ccc3cc(OC)ccc3n2)s1,0.620136055
260
+ O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,1.773786445
261
+ Fc1ccc(-c2cc(C3CCNCC3)ccn2)cc1,1.613101517
262
+ CCc1nc(CC)n(Cc2nc(C)cs2)n1,1.554731377
263
+ Cn1cc(C(=O)O)c(C2CCCCC2)n1,1.526726867
264
+ C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1,0.58546073
265
+ CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,1.068185862
266
+ O=C(NCc1nnc2c(O)nccn12)C1CCCC1,1.621591676
267
+ CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,1.724521627
268
+ Cc1ccc(NC(=O)c2c([O-])n(-c3ccc(C)cc3)n[n+]2Cc2ccccc2)cc1,-0.677780705
269
+ CCCNC(=O)c1c(C)nn(-c2ccccc2)c1C,1.487703863
270
+ CC(C)CC(=O)NCC(=O)N1CCCC1,1.788945727
271
+ CCN(Cc1ccccc1)C(=O)c1cccnc1N,1.564666064
272
+ N#Cc1cccnc1NCCc1cn2c(n1)CCCC2,1.719497017
273
+ Cc1ccc(-n2ccnc2-c2ccoc2)c2cccnc12,1.297979244
274
+ CCn1nnc2cc(C(=O)Nc3cccc(C#N)c3)ccc21,0.0
275
+ c1ccc(-c2noc(NC3CC3)n2)cc1,1.451786436
276
+ CNCCN1CCC(OCc2ccccc2)CC1,1.740678425
277
+ C#CCNC(=O)c1ccc2c(c1)OCO2,1.415474168
278
+ Cc1ncsc1C(=O)N1CCCCC1c1nc(N(C)C)ncc1-c1cccc(Cl)c1,1.260071388
279
+ Cc1noc(C)c1CS(=O)(=O)Cc1cccc2c1OCCO2,1.726727209
280
+ Cc1nnc(N2CCCSCC2)c(C#N)c1C,1.373463722
281
+ NC(=O)Cn1cc(-c2ccc(F)cc2)cn1,1.446692466
282
+ CC(C)C(=O)Nc1ncn(Cc2cccnc2)n1,1.579669294
283
+ CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1,1.341236623
284
+ COc1ccc(C2=N/C(=C/c3cc4ccccc4n3C(C)=O)C(=O)O2)cc1,0.369215857
285
+ CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,0.565257343
286
+ CN(CCC1CCCCC1)C(=O)c1ccon1,1.84460142
287
+ c1ccc(-n2ncc3c(-n4ccnc4)ncnc32)cc1,0.696356389
288
+ O=C(Nc1nc2ccccc2[nH]1)C1CC1c1ccccc1,0.041392685
289
+ Cc1cc(C)nc(CNC(=O)CC2CCNCC2)n1,1.744605875
290
+ CCN(CC)C(=O)c1ccc(NC(C)=O)cc1,1.539076099
291
+ Cc1ccc2[nH]c(C3CCN(C)CC3)nc2c1,1.757851344
292
+ CN1CC(=O)N(CCOc2ccccc2)C1=O,1.36267093
293
+ CCc1cc2c(N3CCN(Cc4nccn4C)CC3)ncnc2s1,1.82445127
294
+ CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,1.103119254
295
+ CC(C)(C)n1ncc(C(=O)N2CCCn3ncnc32)c1C(F)(F)F,1.664453929
296
+ Cc1ccccc1OC1CCN(C(=O)Nc2ccc3c(c2)ncn3C)CC1,1.427161403
297
+ O=C(NCCc1ccc2c(c1)OCO2)N1CCc2sccc2C1,1.658488381
298
+ COc1ccc(-c2nc(C3CCN(C(=O)c4sc(C)nc4C)CC3)[nH]c2C(N)=O)cc1,1.790918195
299
+ O=C(c1ccc(-n2cccn2)nc1)N1CCN(c2ccccc2O)CC1,1.62838893
300
+ C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C,-0.522878745
301
+ Cn1nccc1CC1CCN(C2CCCC2)CC1,1.41763774
302
+ CCCCCCCCc1ccc2c(c1)CC[C@@H](C(N)(CO)CO)C2,-0.091514981
303
+ c1ccc(Cc2cccc3cc4c(nc23)OCCNC4)cc1,1.679609572
304
+ CC(C)(O)C(=O)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1,1.464936429
305
+ CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12,1.479143248
306
+ O=C(Nc1nccs1)C1CCN(C(=O)CN2CCc3ccccc32)CC1,1.710709566
307
+ CSCc1csc(NC(C)=O)n1,1.444981112
308
+ O=C(Cc1cccc2ccccc12)NCc1ccc(N2CCCC2=O)cc1,1.149834697
309
+ Cc1cc(NC(=O)CCc2cnn(C)c2)c2ccccc2n1,1.635282638
310
+ C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C,1.770115295
311
+ CCONC(=O)c1cnn(-c2cccc(Cl)c2)c1,1.613101517
312
+ O=C(CN1CCSC1=O)N1CCN(Cc2sc3ccccc3c2Cl)CC1,1.735199548
313
+ O=C1CCCN1CCc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1,1.770778396
314
+ Cc1ccc(C)c(S(=O)(=O)N2CCCN(C3CCC3)CC2)c1,1.762453482
315
+ CC(C)CNc1nnc(SCc2ccncc2)s1,1.680788612
316
+ Cn1ccc(NC(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)n1,1.627263417
317
+ CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.CS(=O)(=O)O,1.683047038
318
+ c1nc(Nc2ccc3c(c2)OCCCO3)c2sccc2n1,1.707229419
319
+ c1ccc(-c2n[nH]c(C3CCN(c4cnc5ccccc5n4)CC3)n2)cc1,0.792741786
320
+ CNC(=O)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1,1.703377369
321
+ N#Cc1cc(F)c(N2CCN(CCO)CC2)c(F)c1,1.615739689
322
+ COc1cc(CN2CCC(c3ccnc(C)n3)CC2)ccc1F,1.851441815
323
+ Cn1c(NC(=O)c2ccn(COc3ccccc3)n2)nc2ccccc21,0.763427994
324
+ CC(C)C(=O)N1CC(Cc2nccc3ccn(C)c23)C1,1.79719827
325
+ CSc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)cc1,0.67669361
326
+ O=C1NC2(CCCC2)C(=O)N1Cc1ccccc1F,1.648750213
327
+ CC(C)(C)c1ccc(=O)n(CC2CN(CC3(O)CCCC3)C2)n1,1.660391098
328
+ CN(C)C(C)(C)CNc1ncnc2ccccc12,1.59206567
329
+ O=C(CCCc1nnc(-c2ccccc2)o1)Nc1cccc2ccccc12,0.117271296
330
+ O=C(COc1ccc2oc3c(c2c1)CCCC3)N1CCOCC1,1.633165354
331
+ CC(=O)Nc1ccc(O)cc1,1.442479769
332
+ O=C(NCCc1ccccc1)c1cnccn1,1.771293443
333
+ O=C(OCc1cc(Cl)ccn1)c1ccc2[nH]c(C(F)F)nc2c1,1.544440137
334
+ N#CC1(C(=O)N2CCN(Cc3ccccn3)CC2)CCCCC1,1.716587578
335
+ COc1cccc(OCCCn2cncc2-c2cc3c(cc2C)n(C)c(=O)n3C)c1,1.743274524
336
+ O=C1/C(=C2/CCCCCN2)C(Nc2ccccc2)=NN1c1ccccc1,-0.26760624
337
+ COc1ccccc1C(=O)Nc1cccc(-c2ccnc(C)n2)c1,1.666705136
338
+ CN1CCN(C(=O)C2(NC(=O)c3cc(Cl)c4c(c3)OCO4)CCCC2)CC1,1.897682062
339
+ O=C(CSC1CCCC1)NCCn1nc2c(cc1=O)CCCC2,1.783832143
340
+ N#Cc1nncn1CC(=O)Nc1ccc2ccccc2c1,1.357172258
341
+ Cc1cc(Cl)c(OCCCN2CCNCC2)c(Br)c1,1.566437492
342
+ COc1cc(C(=O)O)c(N)c(OC)c1OC,1.73183042
343
+ CCCc1nc2nc(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(O)n2n1,1.64246452
344
+ CC(=O)c1ccc(OCCCCN2CCCC2)cc1,1.559667278
345
+ C#CCNC(=O)CCc1c(C)nn(C)c1C,1.784831178
346
+ O=C(NCC1(c2ccccc2)CC1)c1cccnc1,1.614897216
347
+ Cn1cc(NC(=O)[C@@H]2CCCCN2C(=O)OC(C)(C)C)cn1,1.827692289
348
+ COCCN(Cc1cccs1)Cc1cccc(C)c1O,0.021189299
349
+ NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1,-0.602059991
350
+ Cc1nnc(-c2ccccc2-c2c[nH]nc2C)s1,1.490239485
351
+ Cn1ccc2c(NC(=O)N3CCCN(C(=O)Oc4ccccc4)CC3)cccc21,1.856608068
352
+ COc1cccc(-c2nnn(-c3ncnc4sc5c(c34)CCC5)n2)c1,-0.585026652
353
+ CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12,1.710963119
354
+ CCC(C)(C)c1ccc(Oc2ccc(NC(=O)Nc3ccccc3OC)cc2)cc1,-0.366531544
355
+ N#Cc1ccc(Cn2cncn2)c(F)c1,1.42373725
356
+ Cc1noc2ncc(C(=O)Nc3nc(C4CC4)cs3)cc12,1.06069784
357
+ Cc1cccc(NCC2CCN(C(=O)c3ccccc3)CC2)n1,1.454692449
358
+ COc1cc(CN(C)C(=O)Nc2cccc(C)c2C)ccc1O,1.714497409
359
+ COc1cc2c(cc1OC)CN(C(=O)C1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC2,0.848189117
360
+ COc1cc(Nc2cc(-c3cccc(C#N)c3)ccn2)ccc1N1CCN(C)CC1,1.660865478
361
+ CC(=O)N1CCC(c2ccccn2)CC1,1.684126926
362
+ CCCN1CCn2nc(-c3nc4cc(OC)ccc4[nH]3)cc2C1,1.603252662
363
+ O=C1CCC(=O)N1Cc1nc(C23CC4CC(CC(C4)C2)C3)cs1,1.630936119
364
+ Cc1noc(C)c1CC(=O)N1CCc2[nH]c3ccc(Br)cc3c2C1,0.11058971
365
+ CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCO3)cc1,-0.356547324
366
+ COc1ccc(-c2nnc3nn(C)c(=O)n3c2-c2ccc(OC)cc2)cc1,-0.602059991
367
+ O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(F)cc1Cl,0.712649702
368
+ O=C(NCc1cccc(F)c1)c1[nH]nnc1-c1ccccc1,1.321184027
369
+ Cc1cc(CN(C)Cc2cscn2)no1,1.457124626
370
+ O=C(NCCc1ccc2c(c1)OCO2)Nc1ccncc1,1.667452953
371
+ O=C(CC1CCCC1)NCc1nnc2n1CCC2,1.498586209
372
+ CCCN(Cc1ccccc1)C(=O)CC1(N)CCC1,1.7513561
373
+ O=C(CN1C(=O)CCC1=O)Nc1ccc(F)c(F)c1F,1.698970004
374
+ Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C,1.51851394
375
+ CC(=O)NC1(C(=O)N2CCCN(c3cccnn3)CC2)CCCCC1,1.683587318
376
+ NC(=O)CC1CCN(c2ncccn2)CC1,1.765072201
377
+ CCc1cc2c(Nc3cnn(CC)c3)ncnc2s1,1.633670406
378
+ Brc1cnc2ccccc2c1,-0.033858267
379
+ Cc1nnc(-c2ccccc2NCc2ccsc2)o1,-0.031517051
380
+ O=C(CSc1nnc(-c2cccs2)[nH]1)N1CCCCCC1,1.441066407
381
+ Cc1nc(CCN2C(=O)NC(C)(C)C2=O)cs1,1.503109437
382
+ CCc1oc2c(-n3cnnc3)cccc2c1C,1.354108439
383
+ CCOCC(=O)N1CCC2(CCc3ccccc3O2)CC1,1.533263517
384
+ CCn1c(COC(=O)c2ccc(C)s2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21,0.017033339
385
+ Cc1cccc(Nc2ccc(C3CCN(C(=O)c4cc5cc(F)ccc5n4C)CC3)nc2)n1,-0.721246399
386
+ CN(CC(=O)N(C)C)Cc1cc(C#N)ccc1F,1.548389418
387
+ Cn1c(CNC(=O)Cc2cccc3ccccc23)nc2ccccc21,1.002166062
388
+ CN(CCc1ccccc1)C(=O)CC#N,1.51201697
389
+ N#CC1(NC(=O)C2CCCCCC2)CC1,1.523095838
390
+ O=C(CC1CCNCC1)NCCc1ccccc1F,1.767081621
391
+ Cc1nc2ncccn2c1C(=O)N(CC#Cc1ccccc1)C1CCCC1,1.632760888
392
+ Cc1ccc(-c2nc(NCc3ccco3)ncc2-c2cc(C)no2)cn1,1.012837225
393
+ CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1,1.726482697
394
+ O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccccc1,-0.397940009
395
+ Cc1nn(-c2ccccc2)c(C)c1CN,1.305995883
396
+ Cc1sc2ncnc(N3CCC(C(=O)Nc4ccccn4)CC3)c2c1C,0.267171728
397
+ CC(=O)NC1(C(=O)N2CCCN(C3CC3)CC2)CCC(C)CC1,1.730701544
398
+ COc1ccc(CN2CCN(c3cc(C)nc(N)n3)CC2)cc1OC,1.729002709
399
+ COc1ccc(F)c(CN2CCC(Cc3noc(C)n3)CC2)c1,1.841422044
400
+ Nc1nncc(-c2ccccc2OC(F)F)n1,1.590061231
401
+ COc1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1,-0.744727495
402
+ CCc1nnc2n1CCN(C(=O)c1ccccc1Oc1cccnc1)C2,1.637289548
403
+ C[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H](C)O1,1.718667735
404
+ COC1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1,1.853576544
405
+ CC1Cc2ccccc2N1C(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.738780558
406
+ COc1ccc(C(=O)N2CCCC2)cc1NC(=O)c1cc(F)c(F)c(F)c1F,1.642860053
407
+ Cc1c(Cl)ccc2cc3n(c12)[C@@H](C)CNC3=O,1.522444234
408
+ O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1F,1.288919606
409
+ c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1,1.600537294
410
+ CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O,1.578524605
411
+ COc1ccc(OC)c(N/C=C2\C(=O)Oc3ccccc3C2=O)c1,-0.15490196
412
+ Clc1ccc2c(Oc3cccnc3)ncnc2c1,1.5984622
413
+ COc1ccc(C(C)(C)C)cc1NC(=O)C1(C#N)CCCC1,-0.522878745
414
+ Cc1cccc(-n2cnnc2CCCN2CCOCC2)c1,1.544440137
415
+ O=C(c1noc2c1CCCC2)N1CCN(c2ncccn2)CC1,1.726727209
416
+ Cc1n[nH]c(C)c1Cc1ccc(NCCC(C)C)cc1,1.167612673
417
+ CCCCc1c(C)[nH]c2nc(N(Cc3cccs3)C(C)=O)nn2c1=O,1.591064607
418
+ c1ccc(-c2ccc(CN3CCCCCCC3)cc2)cc1,0.977723605
419
+ O=C(NCC1CC1)c1cncn1-c1ccc(F)cc1,1.717670503
420
+ c1cnc(N2CC(c3nc4ccccc4[nH]3)C2)nc1,1.544440137
421
+ CCCn1c(=O)n(Cc2ccc(C#N)cc2F)c2ccccc21,1.168497484
422
+ O=C(CSC1CCCC1)N1CCC(Cn2cccn2)CC1,1.80140371
423
+ CN(C)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)C)ccc32)c2ccccc2)c1,1.817300878
424
+ Nc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)s1,-0.301029996
425
+ CN(CC(=O)NC1CC1)C(=O)C1C2CC3CC(C2)CC1C3,1.705692697
426
+ COc1ccc(-c2csc(CC(N)=O)n2)cc1Br,1.574609941
427
+ COc1ccccc1N1CCN(c2nc(-c3ccc(F)cc3)cc(=O)[nH]2)CC1,-0.698970004
428
+ O=C(CSC1CCCC1)N1CCC(n2ccnn2)CC1,1.591732239
429
+ CN(C)c1cnn(CCC(C#N)(c2ccccc2)c2ccccc2)c(=O)c1,1.346744055
430
+ CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)CCc2ccccc2)CC1,1.790496277
431
+ CCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O,-0.823908741
432
+ Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,0.342422681
433
+ Fc1cncc(-c2cnc(NCc3ccc(Cl)c(F)c3)nc2)c1,0.505149978
434
+ O=c1[nH]c2ccccc2n1C1CCN(Cc2nnsc2Cl)CC1,0.991226076
435
+ FC(F)(F)COc1ccc(CN2CCc3c(cnn3-c3ccccc3)C2)nn1,1.716670976
436
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deployment/deployment_2/train.csv ADDED
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+ Cn1ncc2c1CCc1sc(NC(=O)c3cccnc3)nc1-2,1.034227261
151
+ O=C1CCC(=O)N1CCN1CCCCc2ccccc21,1.746244872
152
+ Cc1nc(C#N)c(C#N)n1Cc1csc(-c2cccs2)n1,1.508529719
153
+ Cc1cc(C)cc(Oc2cc(C#N)ccn2)c1,0.98811284
154
+ COc1cccc(-c2nc(-c3cccnc3)n[nH]2)c1,1.355259906
155
+ CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)nc2O)c1C)C1CCOCC1,1.691965103
156
+ Cc1ccccc1OCCCNc1cc(Cn2c(C)nc3ccccc32)nc(N)n1,1.159567193
157
+ O=C(Nc1ccccc1)Nc1ccccc1,0.591064607
158
+ CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccc(C(C)C)cc2)CC1,0.431363764
159
+ COc1ccc(C(=O)c2ccccc2)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,1.693199145
160
+ Cc1cccc(OCCn2c(N)nc3ccccc32)c1,1.592398846
161
+ CON(C)C(=O)Cc1c(C)[nH]c2ccccc12,1.724029973
162
+ Cc1cc(C(=O)Nc2cccc3ncccc23)on1,1.656768779
163
+ Cc1cccc(C)c1OCC(=O)N(C)C1(C#N)CCC1,1.748730556
164
+ COc1ccc(CCn2c(C3CC3)n[nH]c2=O)cc1,1.452553063
165
+ COc1cccc(NC(=O)C2CNC2)c1,1.470116353
166
+ C[C@@H](c1ccc2ccc(O[C@H]3CC[C@@H](C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2,1.864511081
167
+ COc1ccc(-c2c(C)n[nH]c2C)cn1,1.167612673
168
+ O=C1N=C(N2CCCCN2)S/C1=C\c1ccc(F)cc1O,-0.045757491
169
+ Nc1nc2ccccc2nc1N1CCCC1,1.474944335
170
+ C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1.75089392
171
+ Cc1ccc2c(c1)c1nc3ccccc3nc1n2CC(N)=O,-0.795880017
172
+ Cc1cc(Nc2ccccn2)cc(C2CCCN(CC(=O)Nc3ncc(C)s3)C2)n1,1.81640703
173
+ O=C(Nc1nc2ccccc2[nH]1)c1ccccc1,0.217483944
174
+ Cc1cccc(CNc2cccc3c2CCN(S(C)(=O)=O)C3)c1,-0.455931956
175
+ CC(=O)N1CCN(C(=O)CCc2ccc(-c3ccccc3)[nH]2)CC1,1.790707287
176
+ CCc1cc(CN(C)c2nccc(-c3ccc(C)nc3C)n2)on1,1.561339941
177
+ Cc1ccc(C)c2c(O)cc(CN3CC(c4ccccn4)C3)nc12,1.765817515
178
+ Cc1csc(N2CCN(Cc3ccc(OCC(F)(F)F)nc3)CC2)n1,1.491781776
179
+ Cn1c(C(=O)N2CCN(CCc3ccccc3)C(=O)C2)cc(=O)n(C)c1=O,1.775901579
180
+ CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1,1.89187183
181
+ Cc1ccc(C(=O)NC[C@H]2Cn3ccnc3CO2)cc1,1.483301952
182
+ COc1ccc(CNCc2cccc3ccccc23)cc1,1.673941999
183
+ Cn1c(=O)c2c(nc3n2CCN3Cc2c(F)cccc2Cl)n(C)c1=O,0.713490543
184
+ CC(=O)NCc1ncc(-c2ccccc2C(=O)O)cn1,1.773786445
185
+ CNC(=O)c1cnc(/C=C/c2csc(-c3cccs3)n2)s1,0.948412966
186
+ Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,1.752816431
187
+ O=C(NCc1ccc(F)cc1)c1ccccn1,1.541828767
188
+ CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(-n2ccnc2)nc1,1.733438027
189
+ N#CCc1ccc(NC(=O)C2CC2)cc1,1.485011215
190
+ Cc1ccc(NC(=O)C(C)(C)c2ccccc2)nc1,1.486005186
191
+ CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,1.994141111
192
+ O=C(Nc1ccc2ccccc2n1)c1ccc(N2CCOC2=O)cc1,0.45484486
193
+ Cc1ccc(-n2cc(C(=O)NCCN(C)C)nn2)cc1C,1.453624074
194
+ Cc1[nH]c2ccc(Cl)cc2c1CC(=O)N1CCC(Cc2ncncc2C(N)=O)CC1,1.667452953
195
+ Cc1ccc(CC(=O)Nc2nc(C)no2)cn1,1.631545228
196
+ Cc1ccc(-c2nc(CC(=O)NCCC(C)C)cs2)cc1,0.912222057
197
+ COc1ccc(CN(C)c2ncncc2Br)cc1O,1.74530906
198
+ Cc1cc(C)cc(C(=O)NCCCNc2ncccn2)c1,1.720448737
199
+ Nc1nc2c(N)ncnc2[nH]1,1.250420002
200
+ CNc1cc(CC2CCNCC2)ncn1,1.486005186
201
+ O=C(c1cc2ccccc2[nH]1)N1C[C@@H](O)[C@H](N2CCOCC2)C1,1.658869592
202
+ Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1,-0.698970004
203
+ N#Cc1c(O)nc2scc(-c3ccc(-c4ccccc4O)cc3)c2c1O,1.769377326
204
+ COc1cncc(-c2ccnc3[nH]ccc23)c1,1.380211242
205
+ Cc1cccc(OC2CCN(CC(N)=O)CC2)c1,1.897517129
206
+ Cc1ncc(CN(C)c2nnc(C)c(C)c2C#N)s1,1.45591024
207
+ Cc1cc(C(=O)O)c2ccc(F)cc2n1,1.394451681
208
+ NC(=O)c1ccc(Oc2ccc(C(=O)N3CCCCCC3)cc2)cc1,1.776773802
209
+ O=C(CCc1nnc(-c2ccsc2)o1)N1CCCc2cc(F)c(F)cc21,0.318063335
210
+ COc1cc2cc(N)c(C3CCN(C(=O)C(C)(C)C)CC3)nc2cc1OC,1.72427587
211
+ CCc1cnc(C)nc1-c1ccc(-c2ccn[nH]2)cc1,1.316808752
212
+ CC(C)Oc1ccc(C(=O)Nc2cccc(-c3nc4cnccc4o3)c2)cc1,-0.26760624
213
+ Cc1ccc(C(=O)N2CCN(C(=O)NCC(=O)N3CCCC3)CC2)cc1F,1.87875152
214
+ Cn1c(=O)n(Cc2cccc(OC(F)F)c2)c2cnccc21,1.690993032
215
+ CN(C)S(=O)(=O)N(C1CCCC1)C1CC1,1.513350799
216
+ COc1ccc(C2(NCc3cnn(-c4ccccc4)c3)CCCC2)cc1,1.759063188
217
+ CCCCOc1ccccc1-c1cc(C(=O)NCc2ccccc2C)[nH]n1,-0.585026652
218
+ COc1ccc(-c2[nH]c3ncccc3c2CN(C)CCOc2ccccc2OC)cc1,-0.522878745
219
+ CCOc1cccc(CNCCc2c[nH]c3ccccc23)c1,1.863263364
220
+ Cn1ccc2c(C(=O)Nc3ncn(Cc4cccnc4)n3)cccc21,1.62838893
221
+ Cn1ccnc1CN1CCN(Cc2ccc(F)cc2C#N)CC1,1.642365581
222
+ Cc1cccc(COc2cccc(/C=C3\C(=O)NN(c4ccccc4)C3=O)c2)c1,0.712649702
223
+ O=C(NC1CC1)c1cccnc1Oc1ccccc1,1.814513952
224
+ Cc1oc2cc(OCC(=O)Nc3nccs3)ccc2c(=O)c1Oc1ccc(F)cc1,-0.301029996
225
+ Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)COc3ccccc3F)C2)n1,1.745465169
226
+ CN(CCN(C)C1CCCC1)C(=O)c1ccc(-c2nc[nH]n2)cc1,1.56549363
227
+ CS(=O)(=O)N1CC(c2n[nH]c3ncccc23)C1,1.522574633
228
+ Cc1ccc(-n2nc(C(=O)N3CC(O)C3)c3c2CCCC3)cc1,1.562292864
229
+ Cc1cc(C)nc(NCc2cnc(C)c(C)c2)n1,1.124178055
230
+ Cc1nccc(-c2cccc(NCC(=O)N(C)c3ccccc3)c2)n1,1.582290683
231
+ O=C1CC2(CCN(C(=O)NCc3ccccc3)CC2)Oc2ccccc21,0.615950052
232
+ NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,2.018076064
233
+ Cc1ccc(C(=O)N(C)Cc2c(C)noc2C)cn1,1.610873
234
+ CN(Cc1cccc(C#N)c1)Cc1ccccc1C#N,1.467756051
235
+ Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,0.380211242
236
+ Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21,0.691081492
237
+ O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccccn1,1.69862243
238
+ O=C(NCc1nncn1-c1ccccc1)C1CCCC1,1.636086515
239
+ CCc1ccccc1NC(=O)CCn1ccnc1-c1ccc2c(c1)OCO2,1.623662707
240
+ O=C(Cc1csc(-c2ccc(F)c(F)c2)n1)NCC(F)(F)F,-0.443697499
241
+ COc1cccc(N2CCN(c3nc(C)cc(C)c3C#N)CC2)c1,-0.045757491
242
+ O=c1[nH]c2ccccc2n1C1CCN(c2ncnc3sccc23)CC1,0.62838893
243
+ COc1ccc(-c2cccc(C3CCCN(C(=O)C4CCCC4)C3)n2)cc1,0.389166084
244
+ Cc1ccsc1-c1nc(CN(C)CCc2cn[nH]c2)c(C)o1,1.746166964
245
+ O=C(NC[C@H]1CCN(c2ccccc2)C1)N1CCc2sccc2C1,1.226599905
246
+ CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,-0.522878745
247
+ CC(C)C[C@@H](CO)n1cc(-c2ccccc2Cn2cccn2)nn1,1.230704314
248
+ c1ccc(-c2nn3c(-c4ccco4)nnc3c3ccccc23)cc1,-0.769551079
249
+ Cc1cc2ccccc2n1CC(=O)N1CCc2ccc(O)cc2C1,1.094471129
250
+ CCn1cc(C2CCN(Cc3ccc(C#N)cc3)CC2)cn1,1.632963168
251
+ O=C(Nc1ccccc1)c1c([O-])n(-c2ccccc2)n[n+]1Cc1ccccc1,-0.698970004
252
+ CC(C)c1cnc(COc2ccc(Br)nc2)o1,1.61992771
253
+ CCN1C(=O)CC[C@H](C(=O)N2CCc3cc(F)cc(C)c3C2)[C@H]1c1ccncc1,1.846646329
254
+ Cc1cc(C(=O)NC2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)on1,-0.017728767
255
+ c1ccc(CO[C@@H]2CCC[C@H]2n2cc(-c3nccs3)nn2)cc1,1.195346058
256
+ O=C(CCc1cccs1)Nc1ccc(N2CCOCC2)cn1,1.507720977
257
+ COC(=O)[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,0.498310554
258
+ O=C(Cc1ccc(Cl)c(Cl)c1)N1CC(n2ccnn2)C1,1.491501766
259
+ Cc1cccc(NC(=O)c2cccc3ncccc23)c1,0.685741739
260
+ Cn1cc(C#N)cc1-c1nc(C2CC2)nn1CCc1ccccc1,1.692318044
261
+ CNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCN(c2ccc(C(N)=O)cc2)CC1,1.95438725
262
+ N#Cc1ccc(C(=O)Nn2cnnc2)cc1,1.254789687
263
+ CCN1CCc2ncnc(N(C)Cc3ccc4c(c3)OCCO4)c2C1,1.589949601
264
+ CCCN(CC)c1ccc(C(=O)N2CCCN(C(C)=O)CC2)cc1,1.684845362
265
+ O[C@@H]1CO[C@H]2C[C@@H]1Nc1c(-c3ccccc3)cccc12,1.230448921
266
+ O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2,1.706290957
267
+ COc1ccc(NC(=O)c2snnc2C)c(OC)c1,0.564666064
268
+ O=C(Nc1ccccc1-n1ccnc1)c1cccs1,1.887673552
269
+ CN(C)C(=O)Cn1cc(C(=O)O)ccc1=O,1.3232521
270
+ Cc1oc(C)c(C(=O)NCC#Cc2ccccc2)c1C,1.681422156
271
+ CN(Cc1cnn(C)c1)C(=O)c1ccccc1-c1ccccc1C#N,1.606703741
272
+ COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4ccc(N)nc4)cc(C)n3)CC1)CO2,1.360025089
273
+ N=C1/C(=C\c2ccco2)C(=O)N=C2Sc3ccccc3N12,-0.13667714
274
+ CNC(=O)c1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1,-0.119186408
275
+ C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1,0.579783597
276
+ c1csc(-c2csc3nc(CN4CCOCC4)nc(N4CCc5[nH]ncc5C4)c23)c1,1.690107439
277
+ Cc1nc(C)c2c(C)c(C(=O)N(C)Cc3ccc(C)o3)sc2n1,1.574031268
278
+ Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,1.633569443
279
+ CN(CC(=O)Nc1ccncc1)C1CCCC1,1.610553705
280
+ Cc1cc(CN2CCN(c3ncccn3)CC2)on1,1.564547712
281
+ N#Cc1ccc(NS(=O)(=O)c2c[nH]c3nc(Cl)ccc23)c(F)c1,1.117271296
282
+ Cc1csc(CN(C)c2ccnc(N(C)C)n2)n1,1.660770644
283
+ O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1,0.173186268
284
+ Cc1ccc2nc(-c3ccc(N(C)C)cc3)[nH]c2c1,1.058426024
285
+ COc1ccc(-c2noc([C@@H]3CCCN3Cc3ccccc3)n2)cn1,1.40654018
286
+ Cc1ccccc1N(CC(=O)N(C)C)S(C)(=O)=O,1.669595781
287
+ COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)OC(C)(C)C)C1)CC2,1.791339704
288
+ CCCCCCNc1ncnc2[nH]ccc12,1.26904571
289
+ CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,1.713826424
290
+ C=C(C)COc1cccc(C(=O)NCc2nncn2C2CCCCC2)c1,1.429590802
291
+ O=c1c(-c2ccc(F)cc2)c(-c2ccncc2)[nH]n1-c1ccc(Cl)cc1,1.33825723
292
+ COc1ccc(CNC(=O)c2nnn(-c3ccc(OC)cc3)c2N)cc1,1.062205809
293
+ Fc1ccc(NCc2cccc(OCCN3CCOCC3)c2)nc1,1.598024072
294
+ O=C(Nc1nc2ccccc2[nH]1)c1ccncc1,0.706717782
295
+ c1ccc(C2(c3ccccc3)CCCN(Cc3nnc(C4CC4)o3)C2)cc1,1.550961752
296
+ CN(C)C(=O)CN1CCN(C(=O)c2ccc3ccccc3c2O)CC1,1.64246452
297
+ N#Cc1cccc(CN2CCC=C(CNC(=O)c3cccs3)C2)c1,1.718086295
298
+ CN1C(=O)N(CC(=O)NCc2ccc(Cl)cc2)C(=O)C12CCCCC2,1.705007959
299
+ CNc1nc(C2CCNCC2)nc2c1CN(C)CC2,1.559308011
300
+ C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1,1.004321374
301
+ Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCO3)c(C)c1-n1cnnn1,1.2509077
302
+ Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1,1.47957531
303
+ CC(=O)N1CCCN(Cc2c(C)nn(C)c2Cl)CC1,1.613841822
304
+ COc1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1F,1.492760389
305
+ CN(Cc1nnc(C2CC2)n1C)C(=O)C1C2CC3CC(C2)CC1C3,1.666892211
306
+ NC(=O)c1sc2cc(F)ccc2c1Cl,-0.301029996
307
+ Cc1sc2nc(CN3CCOCC3)nc(N3CCN(c4ccncc4)CC3)c2c1C,1.884058647
308
+ CN(c1ncc(Br)cn1)C1CCS(=O)CC1,1.882638362
309
+ NC(=O)Cn1nnc(-c2ccccc2)n1,1.041392685
310
+ N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1,1.628695383
311
+ CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1,1.8409212
312
+ C#CCNC(=O)Cc1coc2cc(OC)ccc12,1.751587005
313
+ O=C(c1ccccc1)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1,1.794488047
314
+ O=C(CN1CCOC(c2ccc(F)cc2)C1)Nc1ccccc1OC(F)F,1.36361198
315
+ Cc1nc(CNC2CCN(C(=O)C3CC3)CC2)cs1,1.629409599
316
+ CCc1nc2ccccc2n1CC(=O)N1CCNC(=O)C1,1.704150517
317
+ CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)C2CCCO2)CC1,1.924795996
318
+ Cc1cc(NC(=O)CN(C)c2c(F)cccc2F)on1,1.84135947
319
+ O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1,1.710117365
320
+ O=C(O)CCn1c2ccccc2c2ccccc21,1.716086854
321
+ Cc1ncsc1C(=O)N1CCCCC1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1,1.155336037
322
+ Cc1ccc(C(=O)Nc2ccccc2C#N)cc1,1.016197354
323
+ COc1cccc(OCCCn2cncc2-c2cc3c(cc2OC)OCCCO3)c1,1.979775933
324
+ NC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(C(=O)Cc2cccc(F)c2)CC1,1.799340549
325
+ Cc1nc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)co1,1.683947131
326
+ NCc1ccc(Oc2ccccc2)nc1,1.342422681
327
+ O=C1C(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CCN1c1ccccc1,1.792741786
328
+ CN(C)S(=O)(=O)Nc1ccc(-n2ncc3ccccc32)cc1,1.589837943
329
+ CN(C)C(=O)c1sc2nc(C3(C)CCN(c4ncccn4)CC3)ccc2c1N,1.818555779
330
+ O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCc2ccccc2C1,1.529558673
331
+ COc1ccc2nc(C)nc(N3CC(CO)C3)c2c1,1.46686762
332
+ O=C(c1ccccc1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,1.543074235
333
+ CN(CC1CCCC1)C(=O)Nc1ccccc1N1CCOC1=O,1.704150517
334
+ O=C(Nc1ccc(F)cc1F)N1CCn2c1nc1ccccc12,0.785329835
335
+ COc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,0.311753861
336
+ Cc1ccc(-n2cc[nH]c(=O)c2=O)cc1,1.631950826
337
+ Cc1nn(C)c2ncnc(N(C)Cc3cccc(Cl)c3)c12,1.351796307
338
+ O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCC(n2cccc2)CC1,1.019946682
339
+ Cc1nnc(NCC(=O)N2CCc3sccc3C2)c(C#N)c1C,1.553883027
340
+ COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Oc2ccc(Cl)cc2)cc1,-1.0
341
+ Cc1ccc2c(c1)cc(CNCCc1ccccc1)c1nnnn12,1.396722279
342
+ O=C(Nc1cccc(-c2cnco2)c1)C1(c2cccc(F)c2)CCOCC1,1.626032248
343
+ Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,-0.070581074
344
+ Cc1ccccc1CC(=O)N1CCN(C(=O)c2ccccc2)CC1,1.646403726
345
+ CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCN(C)C)ccn3n2)cc1,1.746089043
346
+ COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1,0.774516966
347
+ CC(=O)Nc1cnn(CC2CCN(C)CC2)c1,1.371067862
348
+ O=C(Nc1cc(C2CC2)n[nH]1)C1CCN(C(=O)COc2ccccc2)CC1,1.628082261
349
+ c1ccc(C(c2ccccc2)c2noc(Cn3cnc(C4CC4)n3)n2)cc1,1.419790586
350
+ Cc1ccc(C(=O)NCCc2csc(C)n2)cn1,1.606381365
351
+ O=C(C1CCC(O)CC1)N1CCCN(c2ccc(F)cc2)CC1,1.906873535
352
+ CCOc1ccc(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3nc(C)nc(C(N)=O)c32)cc1,-0.408935393
353
+ O=C(CN1CCCC(c2cncc(-c3cccc(Cl)c3)n2)C1)N1CCCC1,1.817895757
354
+ Cc1ccc(-c2ccc(=O)n(Cc3ccncc3)n2)cc1,1.629409599
355
+ COc1ccc(-c2cccc(C3CCCN(CC(=O)Nc4ccccn4)C3)n2)cc1,0.908485019
356
+ COc1ccc(-c2ccc(CN(CCN3CCOCC3)Cc3cccnc3)cc2)cc1,1.800442121
357
+ N#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl,1.495544338
358
+ COc1cccc(-c2nc(C(=O)O)cs2)c1OC,1.576571684
359
+ [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,1.229809783
360
+ O=C(NCCCn1ccnc1)N1CCC12CCC2,1.614053106
361
+ Cc1cc(C(=O)NCCc2ccccn2)c(C)s1,1.613630435
362
+ Cc1nc(Cn2ncc3ccccc3c2=O)cs1,1.653887558
363
+ Cc1c(C(=O)NCc2cnc(N(C)C)n2C)sc2ccccc12,1.707570176
364
+ COc1ccc(-c2ccccc2)c(NS(=O)(=O)c2cc(O)c(Cl)cc2Cl)c1,1.440279213
365
+ Cc1ccc(C(=O)Nc2ccccc2C(C)(C)C)cn1,1.50501424
366
+ O=C(Nc1ccc(F)cc1)[C@H](O)c1ccccc1,1.632457292
367
+ O=C(c1ccccc1-n1cccn1)N1CCN(Cc2cccnc2)CC1,1.735439203
368
+ Cc1nc(-c2ccccc2)c(C(=O)Nc2ccc(Cl)cc2)s1,-0.455931956
369
+ O=C(Nc1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21,0.767897616
370
+ Cc1ccc(C)c(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1,1.077367905
371
+ CC(C)C(=O)Nc1ncc(-c2ccccc2)s1,-0.259637311
372
+ CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1.567849451
373
+ COC(=O)[C@@H]1C[C@H](O)CN1CC#Cc1ccc(Cl)cc1,1.50242712
374
+ Cc1ccccc1Cn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)cn23)n(C)c1=O,-0.040958608
375
+ Cc1nnc(NCc2cccnc2)c2ccccc12,1.476106717
376
+ CC(C)c1ccccc1OC(=O)NCCc1ccc2ccccc2c1,-0.148741651
377
+ O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1,0.230448921
378
+ COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1,1.975431809
379
+ CCc1c(N)cnn1-c1ccccc1C,1.569841899
380
+ Cc1sc2ncnc(OCC(=O)NC3CCCCC3)c2c1C,1.236537261
381
+ Cc1noc(CCNc2ncnc3ccccc23)n1,1.581608366
382
+ CCCn1cnnc1Cn1ccnc1-c1ccc2occc2c1,1.456821348
383
+ CN1CCc2ncnc(N3CCCN(c4nccs4)CC3)c2C1,1.635986112
384
+ Cc1nccn1-c1ccc(F)cc1CNC(=O)C(C)C,1.773420723
385
+ C#CCN1CCN(Cc2nc(O)cc(C(F)(F)F)n2)CC1,1.632659713
386
+ Fc1ccccc1-c1c[nH]nc1C1CCCN1Cc1ccc2ncccc2c1,1.465382851
387
+ COc1ccc(-c2nnc(-c3ccccc3)o2)cc1OC,0.63748973
388
+ O=C1CCCN1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.201397124
389
+ CC(C)c1nc(NCc2cccnc2)n(C)n1,1.581608366
390
+ N#CCCn1nc(C(F)(F)F)cc1O,1.36398783
391
+ CCn1nc(Cc2ccc(OC)cc2)nc1Cc1sc(C)nc1C,1.458335626
392
+ Cc1cc(C(=O)N(C)Cc2ccc(Br)cc2)no1,1.80611211
393
+ O=C(CCCc1cc(Cl)sc1Cl)N1CCC(O)CC1,1.478422188
394
+ N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,1.538196578
395
+ O=C(c1ccco1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,1.843544212
396
+ CC(=O)Nc1ccc(C(=O)N2CCCCC2c2nc(N)ncc2-c2cccc(Cl)c2)cc1,1.759667845
397
+ O=C1CCCN1c1ccc(CN2CCC(c3noc4cc(F)ccc34)CC2)cc1,1.767823498
398
+ COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,-0.045757491
399
+ CC(=O)N1CCC(Cn2ccnc2-c2cc3ccccc3s2)CC1,1.546666025
400
+ CC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)F)c1,1.671635597
401
+ O=c1c(=O)n(-c2ccc(F)c(F)c2)ccn1Cc1ccccc1Cl,-0.431798276
402
+ Cn1c(NC(=O)C2CC2c2ccc(Cl)cc2)nc2ccccc21,-0.522878745
403
+ CC(C)N1CC[C@H](c2nnc(-c3cncn3C)o2)C1,1.594282029
404
+ CN(C)Cc1csc(-c2nccn2-c2ccc3c(c2)n(C)c(=O)n3C)c1,1.497482537
405
+ CCn1c(=O)c2cc(OC)c(OC)cc2n(Cc2ccc(Cl)cc2)c1=O,-0.397940009
406
+ CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,1.247359422
407
+ COc1cccc(/C=C2/N=C(c3ccccc3)NC2=O)c1OC,-0.48148606
408
+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,1.737987326
409
+ CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,1.033423755
410
+ O=C(O)CCC(=O)Nc1ccccc1-c1nc2ccccc2[nH]c1=O,1.783188691
411
+ O=c1[nH]nc(CCCN2CCOCC2)n1-c1cccc(Cl)c1,1.606381365
412
+ Cn1cc(-c2nc(C(=O)Nc3cccnc3-n3cncn3)cs2)cn1,0.282168778
413
+ COc1c(N)ncnc1N1CCCC(C)(C)CC1,1.583878599
414
+ COc1ccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1,1.412124406
415
+ Cc1nn(C)c(C)c1NC(=O)CN1CCC2(CCCCC2)CC1,1.941262909
416
+ CCOc1ccc(-c2csc(N)n2)cc1,0.8162413
417
+ O=c1n(CCc2ccncc2)nnn1-c1ccccc1,1.363047595
418
+ Cc1cccnc1NC(=O)CCn1cnc2ccccc21,1.682145076
419
+ COc1cccc(CC(=O)Nc2ccc3nc(C)sc3c2)c1,1.718833718
420
+ O=C1N[C@@H]2CCN(C(=O)c3ccc(-c4ccccc4)cc3)[C@@H]2C(=O)N1c1ccc(F)cc1,1.498310554
421
+ Cc1nc(-c2ccccc2)c(C(=O)Nc2ccccc2)s1,-0.045757491
422
+ C#CCNC(=O)CN1CCCN(C(=O)c2cccc(C)n2)CC1,1.562530769
423
+ CSc1cccc(-c2ccccc2-c2nnc(C)o2)c1,1.618466492
424
+ Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl,-0.065501549
425
+ COc1c(C)cccc1CN1CCC(O)(c2ccc(F)cc2)CC1,1.59900924
426
+ CC(=O)NC1(c2ccc(F)cc2)CCN(Cc2ccc(OC3CCCC3)cc2)CC1,1.859738566
427
+ CN(C)c1ccc(C(=O)N2CCN3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)cc1,1.133538908
428
+ O=c1c2c(nc3ccccn13)CCN(S(=O)(=O)C1CCCCC1)C2,1.521661015
429
+ CNC(=O)c1ccc(N2CCCC2)nc1,1.540329475
430
+ CN(C)S(=O)(=O)Nc1ccc2sncc2c1,1.72916479
431
+ CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1,0.644438589
432
+ O=C(Nc1nc2ccccc2[nH]1)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,-0.086186148
433
+ Cn1cc(C(=O)O)c(-c2cccnc2)n1,1.610873
434
+ Nc1nc2c3ccccc3oc2c2ccccc12,-0.602059991
435
+ Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,0.571126277
436
+ CCNc1ccnc(N(C)Cc2nc3ccccc3n2C)n1,1.567849451
437
+ CCOC(=O)C1(Cc2cc(-c3cccc(F)c3)no2)CCN(Cc2ccccc2O)CC1,-0.167491087
438
+ COc1ccccc1C(=O)Nc1ccc2cc[nH]c2c1,0.69019608
439
+ COc1ccccc1CNC(=O)C(C)N1CCCN(c2ccccc2C#N)CC1,1.670709595
440
+ CC1CC1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.507855872
441
+ CC(C)(C)n1ncc(OCc2ccc(OCCOCCO)nc2)c(Cl)c1=O,1.512150537
442
+ COc1cccc(/C=C2/N=C(c3ccccc3C)NC2=O)c1OC,-0.455931956
443
+ O=C(c1ccc2[nH]ccc2c1)N1CCCC(c2cccc(-c3ccc(F)cc3)n2)C1,0.371067862
444
+ Cc1nc(C)c2c(C)c(C(=O)N(C)CCN3CCCC3)sc2n1,1.784831178
445
+ Cc1cccc2cc(C(=O)NCCSc3nccn3C)n(C)c12,1.524915148
446
+ c1ccc(-c2ccc(Cn3ccnc3-c3cc4n(n3)CCCNC4)cc2)cc1,0.661812686
447
+ Cc1ccsc1C(=O)Nc1nc2ccccc2s1,-0.537602002
448
+ CCC(=O)Nc1cccc(C(=O)N2CCN(C)Cc3ccccc32)c1,-0.698970004
449
+ CN(C)CCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2,1.556302501
450
+ O=C(NCc1cccc(O)c1)Nc1ccccc1F,1.561578368
451
+ CCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1,-0.602059991
452
+ CCOc1ncccc1C(=O)Nc1sccc1C#N,0.053078443
453
+ Cc1cccc(N2CCN(C(=O)c3cncnc3C(C)C)CC2)c1,1.868526887
454
+ Cc1cc2ncn(CC(=O)NC(C)(C)C)c2cc1C,1.592176757
455
+ Cc1nc(CN2C(=O)CN(C3CCCC3)C2=O)nc2ccccc12,1.633165354
456
+ COCCNC(=O)CN1CCN(c2nccn2-c2cccc(Cl)c2)CC1,1.784331948
457
+ N=C(NC(=O)OCc1ccccc1)c1ccc(CN)cc1,1.48586333
458
+ CC(=O)NCC1CCN(C(=O)c2ccc(C)nc2)CC1,1.73239376
459
+ C[C@H](C(=O)Nc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,1.422835969
460
+ COc1ccc(C)cc1-n1ccc(C(=O)Nc2c3c(nn2C)CCC3)n1,1.521138084
461
+ COc1ccc(CN2CCC(c3nc(C(C)C)no3)CC2)c(F)c1,1.67329744
462
+ O=S(=O)(NCC1C2CC3CC(C2)CC1C3)C1CCOCC1,1.765072201
463
+ CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N(C)Cc3ccccc3)CC2)cn1,1.656098202
464
+ CCC1=Nc2c(cnn2-c2cccc(Cl)c2)C2=NCCCN12,1.72607487
465
+ CC1CCN(CC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)CC1,0.715167358
466
+ COCc1cc(-c2nc(CCc3ccccc3)n[nH]2)ccc1OC,1.396722279
467
+ COc1c(C)cnc(CN(C)S(N)(=O)=O)c1C,1.485721426
468
+ Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CCC(C)CC1,1.675595056
469
+ NC(=O)Cn1ccc(-c2ccccc2)n1,1.607347777
470
+ Cc1ccc2c(C(=O)N(C)C)cc(-c3cnc(C(C)C)nc3)nc2c1C,0.385606274
471
+ Cc1cccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1,1.409933123
472
+ COc1ccc(CC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1OC,0.826074803
473
+ CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(=O)NCc1ccccc1F,1.640580806
474
+ Cc1csc(NC(=O)c2ccc(-c3ccncc3)cc2)n1,0.369215857
475
+ COc1ccccc1CNC(=O)c1cnc(C2CCN(C(=O)C(C)(C)C)CC2)nc1C,1.842921121
476
+ CC(C)CN1CC[C@H](c2nc3ccc(C#N)cc3[nH]2)C1,1.564666064
477
+ Cc1cc(C(=O)NCC2(c3ccccc3)CC2)on1,1.603360924
478
+ COCCc1nc(CCCn2cccn2)n(C2Cc3ccccc3C2)n1,1.330819467
479
+ Cc1ccc2c(CC(=O)N(C)CC(N)=O)coc2c1C,1.542949849
480
+ Cn1c(C2CC2)nc2c1CCN(c1ncnc3ccsc13)C2,1.702430536
481
+ N#Cc1cnn(-c2nc(-c3ccc(Br)s3)cs2)c1N,0.278753601
482
+ Cc1ncsc1C(=O)N1C[C@@H]2CCCN(C(=O)c3scnc3C)[C@@H]2C1,1.880241776
483
+ CCCN1CCCN(c2ncccc2C#N)CC1,1.445136969
484
+ Clc1cccc(Nc2ncnc3[nH]ncc23)c1Cl,0.509874285
485
+ CN(C(=O)c1cc2ccc(C(C)(C)C)cc2[nH]1)C1(C#N)CCC1,-0.657577319
486
+ CNC(=O)CC1CCN(c2ncccn2)CC1,1.698970004
487
+ Cc1cc(C)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)c(C)c1-n1cnnn1,0.436162647
488
+ COCc1ccccc1CNc1ccc2nnc(-c3ccccc3)n2n1,0.447158031
489
+ O=C(CCn1cncn1)N(CC#Cc1ccccc1)C1CCCC1,1.351409752
490
+ O=C(CN1CCCc2ccc(F)cc21)N1CCNC1=O,1.654561555
491
+ O=C(CCc1ccc2c(c1)OCO2)Nc1nc2c(s1)CCC2,1.062581984
492
+ c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1,1.824125834
493
+ C[C@@H](CO)Nc1nc(C(F)(F)F)nc2[nH]cnc12,1.602059991
494
+ O=C(O)Cc1nc2ccccc2[nH]1,1.002166062
495
+ CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(F)cc1,1.545925329
496
+ CCOc1ccccc1CNCCc1c[nH]c2ccccc12,1.597804842
497
+ CNC(=O)CN1CCCN(C(=O)c2c(C)nn(-c3ccccc3)c2Cl)CC1,1.698100546
498
+ O=C(c1cnc(-c2ccccc2)s1)N1CCOC2(CCCC2)C1,1.591064607
499
+ O=C(Nc1nc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1,-0.301029996
500
+ Cc1cccc(NCCc2cn3c(n2)CCCC3)n1,1.491361694
501
+ CS(=O)(=O)CCNc1ccc2ccc(F)cc2n1,1.728191399
502
+ Cc1c(Cl)cccc1NC(=O)C(C)N1CCCN(c2nccs2)CC1,1.683047038
503
+ CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)COc2ccccc2)CC1,1.959851955
504
+ CN(Cc1ccccc1N1CCCC1)C(=O)c1cccc(Cn2ccnc2)c1,1.789580712
505
+ CC(C)(C)C(=O)Nc1nnc(Cc2ccccc2)s1,1.546295835
506
+ COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4cccc(F)c4)[C@H]23)cc1,1.653212514
507
+ CN(CCc1ccccn1)c1cnc2ccccc2n1,1.648847708
508
+ CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,0.472024698
509
+ NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,1.646893624
510
+ Cc1ccc(C(=O)NCC#Cc2ccccc2)cn1,1.647969458
511
+ Cc1csc(NC(=O)CCc2ccncc2)n1,1.580924976
512
+ FC(F)(F)c1nc(Nc2ccc(-n3cnnn3)cc2)c2ccccc2n1,0.06069784
513
+ CC(C)CCNC(=O)c1ccc2ccccc2n1,0.862131379
514
+ Cc1nc(N(C)C)cc(C2(C)CCNCC2)n1,1.653598382
515
+ Cn1ncc2c(Oc3cccc(C(C)(C)C)c3)ncnc21,0.591064607
516
+ Oc1cccc(CN2CCN(c3ncc(Br)cn3)CC2)c1,0.694605199
517
+ CCCC(=O)N1CCC(c2cccc(C)n2)CC1,1.604226053
518
+ O=C(Cc1c(F)cccc1Cl)Nc1cccc2cnccc12,0.320146286
519
+ CCOC(=O)c1ccc(S(=O)(=O)N2CCc3cc(C(=O)OC)ccc32)cc1,-0.080921908
520
+ COc1ccc(C)cc1NC(=O)CN1CCc2ccccc2C1,1.191171456
521
+ Fc1ccc(-c2nnc(CN3CCC(c4c[nH]c5ccccc45)CC3)o2)cc1,0.903089987
522
+ CN(C(=O)c1cncc(F)c1)c1cccc2ncccc12,1.790777601
523
+ COC(=O)c1cc(F)c(C)c(NC(=O)CCCc2ccccn2)c1,1.633468456
524
+ Cc1nc(-c2cc(C)on2)n(CCc2ccccc2)n1,1.332842267
525
+ Cc1ccc(-c2nc(CN3C(=O)C(=O)N(C4CCCC4)C3=O)cs2)cc1,-0.585026652
526
+ NC(=O)Cn1c2ccccc2c2nc3ccccc3nc21,-0.823908741
527
+ O=C(Cc1csc(-c2ccccn2)n1)NC1CCCCCC1,1.05804623
528
+ C[C@@H](C(=O)N1CCCC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.60906055
529
+ Cc1cc(CCCC(=O)NC[C@H]2CC[C@H](c3ccc(C(N)=O)c(C)n3)CC2)ccc1F,0.50242712
530
+ O=S(=O)(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(Cl)cc1,0.689308859
531
+ O=C(NCc1ccc(-n2cncn2)nc1)c1csc2c1CCCC2,0.72427587
532
+ CNc1nc(N2CCCCC2)nc(N2CCCCC2)n1,1.430719888
533
+ CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1,0.397940009
534
+ O=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)N1CCC1,1.755798657
535
+ Cc1cccc(OCC(=O)Nc2ccn(C)n2)c1,1.637989781
536
+ CCC(Oc1ccccc1)C(=O)Nc1nc2ccccc2[nH]1,1.07371835
537
+ CCOc1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cn1,1.600537294
538
+ Cc1ccc(C(=O)NC2CCN(CC#N)CC2)cc1Br,0.309630167
539
+ CN1CCN(c2ccc(NC(=O)c3ccccc3Cl)nc2)CC1,1.660486016
540
+ Cc1nc2ccccn2c1CC(=O)NCCCSc1ccccc1,1.626443025
541
+ Cc1ccc(-n2c(S)nnc2-c2ccc(O)cc2)c(C)c1,1.461348434
542
+ Cc1cc(-c2ccc(N)nc2)cc(C2CCN(C(=O)CCCc3ccc(F)c(C)c3)CC2)n1,0.926342447
543
+ N#CCCN(C(=O)c1sccc1C#N)C12CC3CC(CC(C3)C1)C2,0.892094603
544
+ O=C(Nn1cnc2ccccc21)c1c2c(nc3ccccc13)CCC2,1.75327657
545
+ CC(C)(C)C(=O)N1CCN(C(=O)CCN2CCOC2=O)CC1,1.797267541
546
+ CN(C)C(=O)OCCN1CCC(c2c[nH]c3ncccc23)CC1,1.698535493
547
+ O=C(NCc1ncc(-c2ccccc2)o1)C1CCCCC1,1.880298991
548
+ CCS(=O)(=O)Cc1ccn(-c2cccc(F)c2)n1,1.691700208
549
+ c1ccc(COc2ccc(CNCC3CCNCC3)cc2)cc1,1.401572846
550
+ Fc1ccc(-n2cc(/C=C/c3ccnnc3)nn2)cc1Cl,-0.568636236
551
+ CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1,0.526339277
552
+ Cc1ccc2c(CC(=O)N(C)Cc3nnc4n3CCC4)coc2c1C,1.736715134
553
+ CCCCOc1ccc(-c2cc3c(=O)[nH]ccn3n2)cc1,-0.698970004
554
+ CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1,1.564666064
555
+ Nc1ccc2c(ccn2CC(=O)N2CCOCC2)c1,1.702861171
556
+ Cc1ccccc1C(=O)Nc1nc(C)c(C)s1,1.482158695
557
+ CNC(=O)c1cccc(Oc2ncnc3c2CN(C)CC3)c1,1.670987603
558
+ CCCc1nnc2sc(-c3cc(C(C)C)nn3C)nn12,1.251881455
559
+ CN1CCC(NS(=O)(=O)C2CN(C(=O)c3cccc(Cl)c3)C2)CC1,1.754348336
560
+ CSCCc1nc(-c2cc(C)nc3cc(F)ccc23)n(CCO)n1,1.380934463
561
+ COc1ccc(F)cc1CN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.779596491
562
+ Cc1nc2c(c(N(C)Cc3ccccc3)n1)CCN(Cc1ccccc1)C2,1.472756449
563
+ CC(C)c1nnc(-c2ccc(-c3ccccc3)nc2)n1-c1cccc2nonc12,1.727785174
564
+ Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1,-0.677780705
565
+ O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,1.673020907
566
+ O=C1CSc2ccc(C(=O)Nc3cc(C4CC4)n[nH]3)cc2N1,0.63447727
567
+ O=C(c1cccc(CNc2ccc3nccnc3n2)c1)N1CCCCC1,1.750199728
568
+ O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1,1.095518042
569
+ CCC1(CC)NC(=O)N(CC(=O)N2CCOCC3(CCCC3)C2)C1=O,1.802157753
570
+ CNc1ncc(-c2nc(C3(c4ccccc4)CC3)nn2C(C)(C)C)cn1,0.582063363
571
+ Cc1ccc2c(c1)c(Cn1ccnc1-c1cccc(C)n1)nn2C,1.516535374
572
+ NC(=O)c1cnc(NC2CC2)nc1CCNC(=O)C1(c2cccc(F)c2)CCOCC1,1.888123307
573
+ COc1ccccc1CC(=O)NC1CCN(C)CC1,1.635282638
574
+ O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,0.662757832
575
+ O=C(CSCCCn1c(=O)[nH]c2ccccc21)N1CCCCC1,1.77524626
576
+ CC(C)CC(=O)Nc1ccc(Cl)c(C#N)c1,1.3818368
577
+ CN(c1ncnc2c1cnn2CCO)C1CCCCC1,1.650307523
578
+ Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1,1.059184618
579
+ Cc1cccn(Cc2ccccc2F)c1=O,1.450249108
580
+ CN(C)c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cn1,0.414973348
581
+ CC(C(=O)Nc1ccccc1)N1CCCN(c2nccs2)CC1,1.569958818
582
+ Fc1cccc(Cn2nnc(-c3ccccc3)n2)c1F,-1.0
583
+ CC(=O)N1CCC(CCNc2ccc3ccc(F)cc3n2)CC1,1.664547962
584
+ CCc1nnc(NC(=O)Cc2c(C)noc2C)s1,1.649237472
585
+ CSCc1c(C(=O)NC(C)C)oc2ccccc12,1.445604203
586
+ CCc1ccc(S(=O)(=O)NCc2ccnc(N3CCCC3)n2)cc1,1.830396176
587
+ CN(C)c1ccc(-c2ccc(COCc3cccs3)cc2)nn1,0.130333768
588
+ CCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1,-0.187086643
589
+ CCn1c(=O)c2c(nc3n2CCN3c2cc(C)cc(C)c2)n(C)c1=O,-0.301029996
590
+ CONC(=O)c1cn(-c2ccc(Br)cc2)cn1,1.803525396
591
+ Cc1nc(Nc2ccc(F)cc2)nc2c1ncn2-c1ccc(F)cc1,-0.853871964
592
+ O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cnc(Cl)c(Cl)c1,0.568201724
593
+ Cc1nc(O)cc(C2CCN(c3cnccn3)CC2)n1,1.704922291
594
+ CC1(C)O[C@@](C)([C@H]2CC3(CCNCC3)CO2)CC[C@@H]1O,1.62910365
595
+ Cc1ccc(-c2ccc(NC(=O)c3ncoc3-c3ccccc3)cc2)o1,-0.431798276
596
+ Cc1nnc(N2CCC(CNc3ccc(C#N)cn3)C2)c(C#N)c1C,0.911157609
597
+ CCC(CC)NC(=O)c1cc(C)nc2onc(C)c12,1.65829765
598
+ Cc1ccc(C)c(CN2C(=O)C(=O)N(CC(C)C)C2=O)c1,0.243038049
599
+ N#Cc1cccnc1Nc1cnn(Cc2ccccc2)c1,0.57054294
600
+ Cc1cc(N2CCCCC2)nc(CNC(=O)c2ccccc2Cl)n1,1.81391442
601
+ O=C(NCc1ccc(CO)c(F)c1)Nc1ccccc1,1.546542663
602
+ Cc1nccc(-c2ccc(-c3noc(CN4CCOCC4)n3)cc2)n1,1.785685668
603
+ O=C([C@H]1CCCN(Cc2ccc(Cl)cc2)C1)N1CCc2ccccc2C1,1.635986112
604
+ Cc1nc(Cl)cc(Nc2cnn(C(C)(C)C)c2)n1,1.353916231
605
+ Cc1cc(C)n(-c2ccc(C(=O)NCc3cccnc3)cc2)n1,1.65724713
606
+ O=C1Oc2nc3cc4c(cc3cc2CN1CCN1CCOCC1)OCCO4,1.905903766
607
+ c1ccc(-c2nsc(N3CCCN(c4nccs4)CC3)n2)cc1,1.471438407
608
+ COc1ccc(Br)c(-c2nnc(N)o2)c1,1.393926007
609
+ Cc1ncc(C(=O)Nc2ncnc3oc(C)c(C)c23)s1,1.726156466
610
+ COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,1.733036683
611
+ N#Cc1ccc(-c2csc(CCN3CCCC3=O)n2)cc1,1.398981067
612
+ CCC(=O)N1CCCC(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2C)C1,1.738780558
613
+ Cc1nc(NCC(C)(C)c2ccccc2)n(C)n1,1.558708571
614
+ O=C1CCCc2c1[nH]c1cc(-n3ccnc3-c3ccncc3)ccc21,0.814913181
615
+ Cc1cccnc1NC(=O)CCc1ccc(F)cc1,1.580468784
616
+ N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CNC1,1.5132176
617
+ Clc1ccc(Cc2nc(-c3cccnc3)no2)cc1,1.217483944
618
+ CN(NC(=O)c1ccn(-c2ccccc2)n1)c1ccccc1,1.764549719
619
+ c1ccc(CN2CCn3nccc3C2)cc1,1.184691431
620
+ Cc1cc(N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)ncn1,1.713574538
621
+ COc1cccc(-c2cccc(N)n2)c1F,1.260071388
622
+ CON(C)C(=O)c1cccc2c(C)c(C)[nH]c12,1.498723971
623
+ Cc1nc(C2CCN(CC(N)=O)CC2)no1,1.787956123
624
+ O=C(CN1CCCN(c2nccs2)CC1)Nc1cccc(Cl)c1,1.569958818
625
+ COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N,1.300812794
626
+ COc1ccc(N)cc1N1CCOC1=O,1.508395033
627
+ CN(Cc1sccc1Br)c1nccnc1C#N,0.929418926
628
+ CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,1.97482245
629
+ COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1,1.482158695
630
+ C#CCN1CCC(c2nc(Cc3noc(C)n3)no2)CC1,1.695043659
631
+ CC(C)[C@@H](C(=O)Nc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,1.042378598
632
+ Cc1ccc(C)c(-n2c(S)nnc2-c2ccc(O)cc2)c1,1.343408594
633
+ CCCn1ccnc1CNc1nc2c(s1)c(C)nn2C,1.491501766
634
+ Cc1cc(F)ccc1S(=O)(=O)N1CCCc2cnc(N3CCOCC3)nc21,-0.508638306
635
+ O=C(NCc1nnc2n1-c1ccccc1CC2)c1ccc2ccccc2c1,1.535800291
636
+ c1ccc2nc(N3CCC(c4nc5ccccc5[nH]4)CC3)cnc2c1,0.380211242
637
+ O=C(Nc1cccnc1)c1ccnc(NC(=O)C2CC2)c1,1.610127613
638
+ Brc1cc2c(cc1Cn1cncn1)OCCCO2,1.536432176
639
+ COc1ccc(-c2noc([C@@H]3CCCN3Cc3cccnc3)n2)cn1,1.418301291
640
+ Cc1cccn(Cc2cccnc2)c1=O,1.672097858
641
+ CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,0.819543936
642
+ c1ccc(Cc2n[nH]c(CSc3ccccc3)n2)cc1,1.226084116
643
+ Cc1ccccc1-n1cc[nH]c(=O)c1=O,1.766635886
644
+ CN(C(=O)C1CCN(c2ncccn2)CC1)C1CCCCCCC1,1.69399061
645
+ CC(Oc1ccc(Cl)cc1)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.461648568
646
+ CC(C)(C)OC(=O)NCc1ccc(C(=N)NC(=O)OCc2ccccc2)cc1,0.413299764
647
+ CC(C)Cn1cnc2c1c(=O)[nH]c(=O)n2CC(C)C,1.743039155
648
+ COc1ccc(Nc2ncnc3sccc23)c(OC)c1,1.60346916
649
+ NC(=O)C1(CCCc2ccccn2)CCNCC1,1.587486465
650
+ COc1cc(F)ccc1-c1ncccc1NC(=O)C(C)C,1.539703239
651
+ Cc1ccc(NS(C)(=O)=O)c(C(=O)N(C)c2ccc3ccccc3c2)c1,1.735439203
652
+ CC(=O)Nc1ccnn1C1CCN(Cc2ccccc2C#Cc2ccccc2)CC1,1.412292509
653
+ CC(C)(C)OC(=O)N1CC=C(CCC(=O)NO)C1,1.643353962
654
+ COc1ccccc1C(=O)Nc1cccc(C#N)c1,1.519040039
655
+ COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1,1.592620821
656
+ CCCC(=O)Nc1ccc(-n2cccn2)nc1,1.655426588
657
+ CC(C)c1nc(O)c2nnn(C[C@@H]3CCCN(C(=O)C(C)(C)C)C3)c2n1,1.64246452
658
+ CC(=O)Nc1ccc(C(=O)N2CCc3ncncc3C2)cc1,1.527114112
659
+ CC(C)CN(c1ncnc2c1cnn2C)C1CC1,1.470851325
660
+ CONC(=O)c1ccccc1Nc1cc(Nc2cc(C)nn2C(C)C)ncc1Cl,1.384263786
661
+ CCn1nccc1-c1n[nH]c(=O)n1Cc1ccccc1,1.430719888
662
+ Cc1ccc(N/N=C2\C(=O)N(C)N=C2Nc2ccccc2Cl)cc1,-0.301029996
663
+ c1cnn(-c2ccc(-c3ccc(NC4CC4)nn3)cc2)c1,-0.107905397
664
+ Cc1ccc2nc(C)c(C(=O)N3CCC(C(=O)Nc4ccncc4)CC3)cc2c1,1.719828286
665
+ O=C(CCOc1ccccc1)N1CCCC(c2n[nH]cc2-c2ccc(Cl)cc2)C1,-0.096910013
666
+ CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,0.720159303
667
+ CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1,1.8896378
668
+ Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1,-0.744727495
669
+ CCCc1n[nH]c2c1C(C1CC=CCC1)C(C#N)=C(N)O2,0.487138375
670
+ COc1ccc(-c2cnn3c(N)c(-c4ccccc4)cnc23)cc1OC,-0.721246399
671
+ Cc1cc(C)n2ncc(C(=O)NC3CCCCC3)c2n1,0.693726949
672
+ O=C(CC1CCN(c2ncc(Cl)cn2)CC1)N1CCOCC1,1.709269961
673
+ CC(C)(C)c1csc(NC(=O)C2CC2)n1,1.465977368
674
+ O=C(NCCCNC(=O)c1cc2ccccc2[nH]1)c1ccc2c(c1)OCCO2,1.607455023
675
+ CCNC(=O)c1ccc(CS(C)(=O)=O)cc1,1.611723308
676
+ CC(=O)NCc1ccc(-c2ccccc2C(=O)O)cc1,1.493597449
677
+ Cc1cccc(Cl)c1-n1c(C)n[nH]c1=O,1.207634367
678
+ COc1ncccc1NC(=O)c1cccc(C)n1,1.378034322
679
+ COc1ncc(-c2cccc(N(C)C)c2)c(OC)n1,1.396199347
680
+ c1cnc(N2CCC(Cc3ccncc3)CC2)nc1,1.764176132
681
+ COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC,-0.522878745
682
+ CC(C)(C)c1csc(CCNC(=O)N2CCSCC2)n1,1.839540893
683
+ O=C(NCc1ccc(F)cc1)c1ccc(-n2ccnc2)nc1,1.850033258
684
+ O=C(CCc1ccc2c(c1)OCO2)Nc1cccc2cnccc12,1.650501795
685
+ O=C(Cn1cccc(C(=O)Nc2cccc(-n3cccn3)c2)c1=O)NC1CCCCC1,-0.096910013
686
+ CC(C)c1nc2c(n1C)CCN(c1ncnc3ccsc13)C2,1.735199548
687
+ Cc1nccn1CCNC(=O)C(C)(C)C,1.418135498
688
+ CCN1CCC(Nc2nc(C)cc(C)c2C#N)CC1,1.63748973
689
+ Cc1cc(C(=O)Nc2c(C)nn(C(C)C)c2C)c2ccc(F)cc2n1,1.703205371
690
+ COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1,1.352761192
691
+ COc1ccccc1-c1nc(C(=O)O)cs1,1.737192643
692
+ COc1cccc(CNc2ncc(-c3ccccc3)n2C)c1,1.37051309
693
+ Cc1cccnc1CNc1ccc(C#N)cc1F,1.556181847
694
+ O=C(COCC1CC1)N1CCCc2ncccc21,1.53032779
695
+ O=C(CCCOc1ccccc1)N1CCCC1,1.484299839
696
+ Cc1cccc(NC(=O)CN(C)c2ncccc2F)n1,1.566201719
697
+ C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,0.93399
698
+ Cc1nc(O)c2c(n1)CN(Cc1ccccc1)CC2,1.630326155
699
+ C#CCNC(=O)CN1C(=O)c2ccccc2C1=O,1.589837943
700
+ CCN1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1,1.409764104
701
+ N#Cc1ccccc1Cn1nnc(-c2ccccc2)n1,1.058805487
702
+ O=c1[nH]c2ccccc2n1C1CCN(CCOc2ccccc2)CC1,1.675778342
703
+ COc1ccc2c(c1)C=C(CN1CCC(c3cc(-c4cncnc4)cc(C)n3)CC1)CO2,1.358886204
704
+ O=C(NCc1ccc(F)cc1)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1,1.941759814
705
+ CN1C(=O)[C@H](Cc2ccccc2)N[C@@H]1C(C)(C)C,1.482015576
706
+ CC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc12,-0.27572413
707
+ Nc1cncc(-c2ccc(CN3CCCCC3)cc2)c1,1.414304688
708
+ CCc1nnnn1Cc1noc2c1CCCC2,1.366236124
709
+ Cc1cc(N)n(-c2ncnc3sc(C)c(-c4ccc(Cl)cc4)c23)n1,0.800717078
710
+ COCc1nc(C2CCN(CCO)CC2)no1,1.557507202
711
+ Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1,1.556423121
712
+ Cc1nn(Cc2cccc(Br)c2)c(C)c1C(=O)O,1.710878618
713
+ CN(CC(N)=O)Cc1cc2c(cc1Br)OCO2,1.843232778
714
+ Cc1nc(NC(c2nccn2C)C2CC2)c2sccc2n1,1.710117365
715
+ Cc1cc(C)n(-c2cc(Nc3ccccc3C)ncn2)n1,0.240549248
716
+ CCC(=O)NCc1cc(C2CC2)n(C2CCCC2)n1,1.397940009
717
+ COCC(=O)Nc1cccc(-n2cccc2)c1,1.706632451
718
+ C#CCN1CCN(C(=O)CCS(C)(=O)=O)CC1,1.867762025
719
+ C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C,1.729974286
720
+ CSc1ccc(-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)cc1,1.709269961
721
+ Cc1cc2ccccc2n1CC(=O)N(C)Cc1cnn(C)c1,1.67651071
722
+ CN(C)c1cc(CNC(=O)C2CCOCC2)ccn1,1.614897216
723
+ O=C(CSc1ccc(F)cc1)N1CCCC1,1.558468563
724
+ CCc1cnc(CCNc2cncc(Cl)n2)s1,1.68115075
725
+ Cc1csc(N(C(=O)c2cc3c(C)nn(C)c3s2)C2CC2)n1,1.758381942
726
+ CN(Cc1cccc(C#N)c1)Cc1cnn(C)c1,1.507180977
727
+ CN(Cc1c(F)cccc1Cl)C(=O)C1(C#N)CCCC1,1.547159121
728
+ CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12,0.089905111
729
+ N#CC1(CN2CCc3cc(-c4ccccc4)oc3C2)CC1,1.480868924
730
+ O=C(Nc1ccc2sccc2c1)N1CCCN(C(=O)Oc2ccccc2)CC1,1.57818061
731
+ Cc1cc(-c2cnn(CCNC(=O)c3sc(C)nc3C)c2C2CC2)on1,1.826851948
732
+ CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1,-0.013228266
733
+ CC(C)(C)Cc1nnc(-c2cnc3onc(C4CCCC4)c3c2)o1,0.600972896
734
+ c1ccc2c(c1)CCN(Cc1nnc3n1CCC3)C2,1.547774705
735
+ CN1CCN(c2ncncc2-c2nc(-c3ccccc3)no2)CC1,1.751048035
736
+ Cc1nnc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)s1,0.130333768
737
+ Cn1cc(CCNC(=O)N2CCCc3c(F)cccc32)cn1,1.62838893
738
+ Cc1cc(C)n(-c2ccc(CNC(=O)c3ccc4c(c3)CCO4)cn2)n1,0.586587305
739
+ Cc1cc(F)ccc1CC(=O)N[C@@H]1CCOC[C@H]1OCCO,1.679064318
740
+ CS(=O)(=O)Cc1cc(-c2ccccc2)on1,1.496098992
741
+ COCC(=O)N1CC[C@H](c2nnc(-c3ccc(C)cc3)o2)C1,1.722140125
742
+ CC(C)C[C@@H](C(N)=O)n1ccnc1-c1cccc2ccccc12,1.513883186
743
+ COc1ccc(N2CCCN(CC3CCN(C(=O)C4CC4)CC3)CC2)cc1,1.775974331
744
+ CCc1nnc2c3ccccc3nc(Nc3ccc(OC)cc3)n12,-0.853871964
745
+ Cc1ccc(Cn2nccc2NC(=O)c2ccncc2)o1,1.525951341
746
+ N#Cc1cc2c(nc1SCc1cccnc1)CCCCCC2,-0.657577319
747
+ CCCOc1ccccc1C(=O)N1CC(Oc2cccc(OC)c2)C1,1.626340367
748
+ CC(C)(Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O,1.657055853
749
+ N#CCCCN1CCC(c2c[nH]c3ccccc23)CC1,1.737033531
750
+ COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(C)=O)C1)CC2,1.740362689
751
+ O=C(Nc1cccc(-c2nncn2C2CC2)c1)c1cc(-n2cnc(C3CC3)c2)ccn1,1.653212514
752
+ O=C(Nn1cnc2ccccc21)c1cc(Cl)ccc1F,1.604550033
753
+ NCc1cccnc1OCc1ccccc1,1.406369835
754
+ CN1CC(=O)N(CCCC(=O)Nc2cccc(C#Cc3cccs3)c2)C1=O,1.635483747
755
+ COc1cccc2c1Oc1nc(-c3ccccc3)[nH]c(=S)c1C2,-0.455931956
756
+ O=C(Nc1cccc2cnccc12)c1cccc(F)c1,1.677880582
757
+ Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1,1.601516784
758
+ Cc1cnn(C2CN(CC3(O)CCCCC3)C2)c1,1.5132176
759
+ Cc1sc2nc(CN3CCCC3)nc(N)c2c1C,1.649821463
760
+ O=C(Cc1ccc2c(c1)CCCC2)Nc1ccc(-n2cnnn2)cc1,-0.022276395
761
+ O=C(NC1CCCCCC1)c1ccc(CSc2nc3ccccc3[nH]2)cc1,0.432969291
762
+ O=C(Nc1cccc(Cl)c1F)c1cccc(N2CCCC2=O)c1,0.531478917
763
+ Cc1cnn(Cc2cc(F)ccc2F)c1N,1.615318657
764
+ CS(=O)(=O)Cc1ccn(-c2ccccc2)n1,1.507855872
765
+ COc1ccc(OCC(=O)N2CCN(C)CC2)cc1,1.72057272
766
+ CN(C)S(=O)(=O)N1CCC(c2ccc3c(NCc4ccccc4F)n[nH]c3n2)CC1,-0.823908741
767
+ Cc1ncccc1CNc1nnc(C(C)(C)C)s1,1.612041745
768
+ Cc1nc2ccc(NC(=O)c3sc(-c4ccccn4)nc3C)cc2s1,0.113943352
769
+ Cc1oc(C)c(C(=O)N2CCNC(=O)C2)c1Br,1.858837851
770
+ O=C(c1ccc(Cn2nnc(-c3cccc(F)c3)n2)cc1)N1CCCC1,1.033423755
771
+ Cc1nc(CC2CCN(S(=O)(=O)c3cn(C)cn3)CC2)cc(NC2CCCC2)n1,1.77480883
772
+ Cc1nccc(-c2cccc(NCC(=O)NCC(=O)N3CCCC3)c2)n1,1.842297134
773
+ Cc1ccccc1NC(=O)CN1C(=O)CCC1=O,1.559547556
774
+ CSCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1,-0.431798276
775
+ O=C(c1ccc(O)nc1)N1CCN(c2ncccn2)CC1,1.63447727
776
+ Cc1cccc2c1Oc1nc(-c3ccccc3)[nH]c(=S)c1C2,-0.48148606
777
+ Cc1noc(OCC(=O)N2CCCCCC2)n1,1.701049631
778
+ O=C(O)c1cnn(-c2ccncc2)c1C(F)F,1.503654519
779
+ Cc1ccc(-c2cnc(N)cn2)c2cccnc12,1.502973059
780
+ Cc1nccc(C2CCN(Cc3ncc[nH]3)CC2)n1,1.905364069
781
+ Cc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1,0.462397998
782
+ COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)s2)c1,1.591064607
783
+ COc1ccc(-c2ccc(CN(CCN(C)C)Cc3ccncc3)cc2)cc1,1.74647851
784
+ CCCc1cc(N2CCc3c(nc(C(C)C)n3C)C2)n2ncnc2n1,1.751086555
785
+ Cc1noc(C)c1C(=O)N1CCCN(c2ccc(F)cc2)CC1,1.745074792
786
+ CCOc1ccccc1NC(=O)C(=O)NCc1ccccc1F,-0.468521083
787
+ Cc1cccc(C(=O)N(C)CCc2cnccn2)c1,1.48258777
788
+ Cc1csc(CCNc2ncccc2C#N)n1,1.505963518
789
+ Cc1cc(OCC(=O)N(C)C2CCCCCCC2)no1,1.642068627
790
+ CS(=O)(=O)CCN1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.798305282
791
+ CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,-0.455931956
792
+ COc1cccc(CN(C)c2ncnc3c2CN(C)CC3)c1,1.761401558
793
+ Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1,1.527333397
794
+ Cc1cc(OCc2ncc(C(C)(C)C)o2)nn1C,1.266936911
795
+ O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O,1.623042434
796
+ O=C(Cc1ccc2ccccc2c1)NCCc1nc2ccccc2[nH]1,1.464638559
797
+ O=C(O)CNc1nc(-c2ccccc2)nc2ccccc12,1.404149249
798
+ Fc1ccccc1-c1noc(-c2ccc(NCCc3cnccn3)nc2)n1,0.741151599
799
+ O=C(Nc1ccccc1-n1ccnc1)c1ccc(F)cc1,1.783689236
800
+ Cc1ccc(F)c(N(C#N)Cc2nccn2C(F)F)c1,1.654080235
801
+ CC(=O)NCCCOc1ccc(CN2C[C@H](Oc3cccc(C)c3)[C@@H](O)C2)cc1,1.652052848
802
+ O=C(O)c1cc(Cl)cc2cccnc12,1.429429264
803
+ Fc1ccc(CNc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,0.409933123
804
+ CC(C)(C)C(=O)N1CCC(NS(C)(=O)=O)CC1,1.754730469
805
+ Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)Nc3nc(C4CC4)cs3)cc12,0.728353782
806
+ Cc1cc(Oc2cnccn2)ccc1N,1.340444115
807
+ Cc1ccnc(-n2nccc2NC(=O)N2CCCN(C)CC2)c1,1.501470072
808
+ CC(C)(C)n1cc(CNc2cccnc2)cn1,1.405687787
809
+ Cc1cnc(-n2cnnc2)c(-c2cccc(Cl)c2Cl)c1,1.269512944
810
+ O=C(CSc1nccn1C1CC1)Nc1c(Cl)cc(Cl)cc1C(=O)O,0.385606274
811
+ Cn1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)n1,1.498310554
812
+ CN(Cc1ccc2c(c1)OCO2)Cc1ccccc1C#N,1.448087667
813
+ CCC1(O)CN(c2ncccc2C#N)C1,1.356025857
814
+ O=C(c1ccc(F)cc1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc(Cl)cc2)no1,1.305351369
815
+ Cc1nc2ccccc2c(N)c1C(=O)/C=C/c1ccccc1,1.617105231
816
+ CNc1cc(C)nc(-c2ccnc3c2ccn3C)n1,1.465382851
817
+ Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1,1.440279213
818
+ COc1cccc(N(C)CCC(=O)N2CCC(c3ccc(-c4ccc(N)nc4)cn3)CC2)c1,1.672282625
819
+ C=CCN(Cc1cccnc1)c1nc(C)nc2sccc12,1.65829765
820
+ O=C(c1ccc2c(c1)OCO2)N1CCC(c2n[nH]c(C3CC3)n2)CC1,1.432006687
821
+ CNC(=O)CCc1nc(-c2ccccn2)no1,1.702861171
822
+ Cn1cnnc1CCn1ccnc1-c1cc2ccccc2s1,1.517855419
823
+ Cc1nn(C)c2sc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc12,1.867644234
824
+ CCc1nc(C)c(Cn2ccnc2-c2cnc(N3CCCC3)nc2)s1,1.544688022
825
+ O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccc(NC(=O)c2cccs2)cc1,1.734559822
826
+ Cc1cn[nH]c1C1(C)CCN(Cc2cnn(C)c2)CC1,1.452859336
827
+ COc1ccccc1-c1ccc(CC2(C(=O)NC3CC3)CCOCC2)cc1,1.621280168
828
+ Cc1cc(C)nc(Nc2ccc(C3CCCN(CC(=O)N4CCCC4)C3)nc2)n1,1.823637222
829
+ Cc1cc(C(=O)N(C)C2CCC2)n2nccc2n1,1.958563883
830
+ Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-],1.476396827
831
+ Cc1nn(CCC#N)c(C)c1Oc1ccccc1O,1.564547712
832
+ Cc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)nc1,-0.744727495
833
+ CCCn1nccc1NC(=O)c1c(C)noc1C,1.498310554
834
+ C#CCOc1ccc(C(=O)NN2CCCC2=O)cc1,1.402948829
835
+ CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,1.516204735
836
+ N#CCn1c(C(=O)O)cc2ccccc21,1.618152733
837
+ CC(C)c1nnc(CN2CCN(c3nccs3)CC2)o1,1.716587578
838
+ Cc1ccc(C2=NC3(CCN(Cc4ccc(F)cc4)CC3)NC2=O)cc1,1.104487111
839
+ Cn1cc(C2CCN(CC(=O)N3CCc4sccc4C3)CC2)cn1,1.792251572
840
+ Cc1ccc(CN2CC[C@H](c3nnc(-c4ccccc4F)o3)C2)o1,1.657055853
841
+ CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2,0.281033367
842
+ Cn1cc(-c2nc(C(F)(F)F)c[nH]2)cn1,1.604009932
843
+ COc1ccc(C)cc1-c1cccnc1O,1.515873844
844
+ Cc1cc(N(C)Cc2ccc(N)nc2)nc(-c2ccncc2)n1,1.461498527
845
+ O=S(=O)(N1CCOCC1)N1CCN(Cc2ccccc2F)CC1,1.556543708
846
+ COc1ccc(CCCNc2nnc(C)o2)cc1,1.405517107
847
+ COc1ccc2nc(C(=O)Nc3cnc4c(cnn4C(C)C)c3)ccc2c1,-0.823908741
848
+ O=C(CCn1nnc2ccccc2c1=O)Nc1ccncc1,1.329601248
849
+ O=C(Cc1ccc(F)cc1)NCCn1cccnc1=O,1.80126647
850
+ CCOC(=O)N1CCC(Nc2nc3ccccc3s2)CC1,1.691965103
851
+ CO[C@@H](C(=O)Nc1cc2c(C)cc(=O)oc2cc1C)c1ccccc1,1.599883072
852
+ Nc1ccc2c(c1)ncn2CCc1ccccc1,1.584218112
853
+ Cc1ccnc(Oc2cc(N)ccc2C)c1,1.548266545
854
+ Fc1ccc(Nc2nc(N3CCCCC3)c3nccnc3n2)cc1,-0.920818754
855
+ Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1,1.267171728
856
+ Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,-0.15490196
857
+ O=C(C1CC1c1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.678973376
858
+ O=c1[nH]c2ccccc2n1C1CCN(CCc2ccncc2)CC1,1.810904281
859
+ Cc1ccc(-c2noc(CCC(=O)N3CCCC3(C)C)n2)cc1F,1.610873
860
+ CCc1cccc(NC(=O)COC(=O)c2cnc(C)cn2)c1,1.748962861
861
+ Cc1ccc(C)n1-c1ccc(CNS(C)(=O)=O)cc1,1.383815366
862
+ CCc1ccc2nc(C)cc(C(=O)N3CC(c4cccnc4)C3)c2c1,1.594171479
863
+ c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC4SCCS4)c23)cc1,0.57054294
864
+ C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21,-0.327902142
865
+ CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(-n2ccnc2)nc1,1.813314059
866
+ CC(C)c1nnc(CNC(=O)C2(C)CCC2)n1C,1.714664993
867
+ Cc1noc(C2CCN(CC(N)=O)CC2)n1,1.48784512
868
+ N#Cc1cc(F)c(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)cc1F,1.820201459
869
+ O=C(COc1ncnc2ccccc12)NC12CC3CC(CC(C3)C1)C2,1.780533325
870
+ CCN1CCN(c2ccc(NC(=O)c3ncoc3-c3ccc4ccccc4c3)cc2)CC1,0.008600172
871
+ CC(C)(C)NC(=O)Cn1nc(C(c2ccccc2)c2ccccc2)oc1=O,0.779596491
872
+ COc1cccc2cc(C(N)=S)/c(=N/Nc3ccccc3)oc12,-0.346787486
873
+ NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ncoc2-c2ccc3ccccc3c2)c1,-0.619788758
874
+ O=C(COc1ccc(F)cc1F)N1CCNC1=O,1.98686127
875
+ COc1ccc(OC)c(-c2cc(C(=O)N3CCCN(C(C)=O)CC3)no2)c1,1.775974331
876
+ Cc1ccc(-c2noc3nc(C)cc(C(=O)O)c23)cc1,1.871047261
877
+ Cc1cccc(-n2c(S)nnc2CNc2ccc(F)cc2)c1,1.700357528
878
+ CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N3CCOCC3)CC2)cn1,1.733197265
879
+ O=C(Nc1nc2ccccc2[nH]1)c1cccnc1,-0.698970004
880
+ CCC1(O)CN(c2ncnc3c2c(Br)nn3C)C1,1.691435152
881
+ Clc1cc2ncc(-n3ccnc3)nc2cc1Cl,0.471291711
882
+ Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,1.112269768
883
+ CO[C@H]1CC[C@@H](C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1,1.648457594
884
+ CCOc1ccc(-c2ccccc2NC(=O)COC)cc1,1.571242851
885
+ O=C(Cc1cccc2ccccc12)NCc1nnc2n1-c1ccccc1CC2,1.669037801
886
+ COCc1cccc(NC(=O)c2cn(C)c3ccccc23)c1,0.56937391
887
+ COc1cc2c(cc1OC)CN(C(=O)C1CCCN(S(=O)(=O)c3cccs3)C1)CC2,1.344392274
888
+ O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1,-0.387216143
889
+ O=C(NC1CCCCCC1)c1ccc(-c2cnco2)cc1,0.963787827
890
+ O=C(C(c1ccccc1)c1ccccc1)N1CCOCC(Cc2ccc3cnccc3c2)C1,1.547774705
891
+ CSCC[C@@H](CO)n1ccnc1-c1oc2ccccc2c1C,1.864511081
892
+ Cn1c(-c2ccc(F)cc2)cnc1NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21,1.78724788
893
+ C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,1.789580712
894
+ Nc1ccc(CC(=O)Nc2ccccc2F)cc1,1.732071941
895
+ CC(=O)Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1,0.949390007
896
+ C/C=C/CC(=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1,1.38219721
897
+ C1CCC(OCc2noc(C3CC3)n2)CC1,1.209515015
898
+ C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,1.50758604
899
+ CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(C)=O)CC2)cc1,0.382017043
900
+ Cc1cc(C(=O)NC2CCN(c3ncnc4sc(C)c(C)c34)CC2)on1,0.396199347
901
+ COc1ccc(CCC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,1.921009802
902
+ Cc1noc(-c2ccc(NC(=O)Cc3ccccc3)cc2)n1,0.899820502
903
+ Cc1cccc(Oc2cc(CN)ccn2)c1C,1.478566496
904
+ CC(C)n1ccc(C(=O)N2CCS(=O)(=O)C(C)(C)C2)n1,1.666892211
905
+ Fc1ccc2oc(Cn3nnc(-c4ccsc4)n3)nc2c1,1.480581787
906
+ Cn1ncc2c(Oc3cccc(Oc4ccccn4)c3)ncnc21,1.600101256
907
+ Cc1cc(NC(=O)CCc2c(C)nn(C)c2C)no1,1.704750904
908
+ Cc1cc(N(C)C)nc(-n2cnc(C#N)n2)n1,1.36660971
909
+ O=C(Nc1ccccn1)c1cccc2ccccc12,1.547282308
910
+ O=C(NCc1ccc(O)cc1)Nc1ccncc1F,1.577836341
911
+ O=C1N=C2C=CC=CN2C12Cc1ccccc1C2,1.572871602
912
+ CC1CCN([C@H](c2ccc(F)cc2)c2ccc([C@@H](C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1,1.596926814
913
+ O=C(O)c1ccc(CN2CC[C@H](c3nc4cc(Cl)ccc4o3)C2)cc1,1.51054501
914
+ Oc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1,0.342422681
915
+ CCc1ccc(-c2nccn2Cc2c(C)nn(CC)c2C)o1,1.607776604
916
+ CC(C)NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NC(C)C)ccc12,-0.327902142
917
+ O=C(c1ccccc1-c1ncc(-c2ccccc2F)o1)N1CCC1,1.639586087
918
+ NCc1cccc(C(=O)N2CCCC2)c1,1.404833717
919
+ CC(C)c1cccc(CN2C(=O)N(C)C3(CCCCC3)C2=O)n1,1.544440137
920
+ Cn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,1.650987094
921
+ N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CC1,0.322219295
922
+ COCc1ccccc1CNc1ccc2cc(C#N)ccc2n1,0.416640507
923
+ CCCCN(C)C(=O)Nc1cc(C)ccn1,1.396548038
924
+ COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1,1.110926242
925
+ O=C(Nc1ccn(Cc2ccccn2)n1)c1c(F)cccc1I,1.786609473
926
+ CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(OCC3CC3)nc2O1,-0.15490196
927
+ OCC1CCCCN1Cc1ccc(Cl)c(Cl)c1,1.62324929
928
+ CN(C)c1cccc(C(=O)N2CCCC(c3cccc(-c4cccs4)n3)C2)c1,0.322219295
929
+ N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1,-0.283996656
930
+ Cc1nc(-c2ccc(Cl)c(Cl)c2)n(CC(C)(C)O)n1,1.622524862
931
+ Cc1cc(NC(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)no1,-0.522878745
932
+ CCONC(=O)Cc1coc2c(C)c(C)ccc12,1.534026106
933
+ CCCn1ncc2[nH]c(C3CCCCC3)nc21,1.350829274
934
+ COc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)ccc1OCC(N)=O,1.472171147
935
+ Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1,-0.48148606
936
+ Cc1ccc(CNC(=O)c2cccnc2)n1C,1.608526034
937
+ CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,1.649626887
938
+ O=C(c1cccc(N2CCNC2=O)c1)N1CCc2ccccc2C1,1.626340367
939
+ Cc1oc(C)c(C(=O)Nc2ccn(C)n2)c1C,1.564666064
940
+ CC1(C)CN(CC(=O)NCC#N)c2cccc(Cl)c21,1.455453969
941
+ Cc1cc(NC(=O)c2cccs2)no1,1.500099192
942
+ O=C(CN1CCc2ccccc21)N1CCC(c2nc3ccccc3[nH]2)CC1,1.720159303
943
+ Cc1ccnc(NC(=O)CN(C)c2ncnc3sc4c(c23)CCC(C)C4)c1,0.588831726
944
+ O=C(CCc1ccccc1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1,0.653212514
945
+ Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1,0.51851394
946
+ COc1cc(CCNC(=O)c2nc3cccc(C)n3c2F)cc(OC)c1,1.596926814
947
+ c1cc2cc[nH]c2c(CC2CN(C3CCCC3)C2)n1,1.268811904
948
+ Cc1ccc(C(=O)COC(=O)c2cc(O)nc3ccccc23)cc1,-0.161150909
949
+ CC(C)(C)NC(=O)NCCn1nc2c(cc1=O)CCCC2,1.676327734
950
+ CCONC(=O)c1sc(C)nc1C,1.462397998
951
+ CCn1nccc1CNc1nnc(-c2ccc(OC)cc2)o1,1.433289685
952
+ CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,1.6642658
953
+ COc1ccc(Nc2nc3ccccc3c3nncn23)cc1,-0.853871964
954
+ CCc1ccccc1NC(=O)c1cc(C)nc2onc(C)c12,1.123851641
955
+ CCn1c(=O)n(CC)c2cc(N)ccc21,1.574031268
956
+ CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCNC[C@@H]3C[C@H]21,1.628286731
957
+ Cn1cc(-c2nnc(NCc3ccc4ccccc4c3)o2)cn1,1.050379756
958
+ Cc1nn(-c2ccc(C(=O)O)cc2C#Cc2ccccc2)c(C)c1C,1.666424373
959
+ CN(C)C1CN(c2nc(-c3cnccn3)nc3sc4c(c23)CCCC4)C1,1.568084331
960
+ Cc1ccc(C)c(OCCN(C)C(=O)c2ccc3c(c2)nnn3C)c1,1.465828815
961
+ Cc1ccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)cn1,1.656002321
962
+ Cc1cc(C)c2c(c1)CCCN2C(=O)c1ccc(-c2nnc(C)o2)cc1,1.717670503
963
+ Fc1ccc(F)c2c(NCc3ccc(N4CCOCC4)nc3)ccnc12,1.645225712
964
+ O=C(NCC#CCN1CCc2ccccc2C1)NCc1ccc(F)cc1,1.524655712
965
+ COc1cccc(C(=O)C[n+]2cc(-c3ccc(F)cc3)n(C)c2N)c1,1.869994
966
+ O=C(NC1CCCC1)c1cc(C2CC2)nc2ccccc12,1.269512944
967
+ COCCOCc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1,1.153509989
968
+ Cc1cc(C)c(-c2csc(NC(=O)Cn3cnnn3)n2)c(C)c1,-0.920818754
969
+ CNC(=O)c1cn(C)nc1CC1CCN(Cc2cnc(-c3ccc(OC)cc3)nc2)CC1,1.759743368
970
+ CCn1ccc2cc(C(=O)N3CCN(c4ccc(C)cc4)C(=O)C3)ccc21,1.660201201
971
+ Cc1cc(NCc2ccnc(N3CCCC3)c2)c2ccccc2n1,1.507451061
972
+ CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCc2ccccc2)n1,1.707570176
973
+ CCC(=O)N(C)CC(=O)Nc1cccc(F)c1,1.651084089
974
+ Cn1c(=O)n(C2CCCC2)c(=O)c2c(F)cccc21,1.41447195
975
+ CCN(CC#N)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,1.607562243
976
+ Nc1nnc(-c2ccc3c(c2)OCCO3)o1,1.368658712
977
+ Cc1nc(-c2ccccc2)ccc1C(=O)NC1CCCC1,1.612359948
978
+ O=S(=O)(c1cn[nH]c1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,0.161368002
979
+ Cn1c(=O)n(C)c2cc(CN3CCC(c4ccc(Cc5ccccc5F)cn4)CC3)ccc21,1.752509401
980
+ CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)Nc2ccc(C(=O)O)cc2)c1,1.904607364
981
+ Cc1cnc(CS(=O)(=O)C2CCCC2)cn1,1.558708571
982
+ Cc1ccc(C)c(OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1,0.527629901
983
+ N#Cc1cnn(-c2ccc(F)cc2)c1N,1.46478752
984
+ O=C(CSc1nc2nc(O)cc(O)c2s1)c1ccc(-c2ccccc2)cc1,0.84509804
985
+ O=C(NCc1ccc2c(c1)OCCO2)c1sccc1C1CC1,1.493876111
986
+ CNC(=O)c1cc(-c2ccccc2)no1,1.567731963
987
+ CCOC(=O)c1cccnc1-c1ccc2[nH]ccc2c1,1.565847819
988
+ CCOC(=O)C1(Cc2cc(-c3ccc(F)cc3)no2)CCN(Cc2ccccc2O)CC1,0.84135947
989
+ c1ccc2c(N3CCn4c(nnc4C4CC4)C3)ncnc2c1,1.637589786
990
+ CN(Cc1ccccc1)C(=O)c1ccc(-n2cccn2)nc1,1.588831726
991
+ Cc1cc(C)c2c(N(C)CCC(C)C)ncnc2n1,1.573683693
992
+ CC(=O)NCC1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1,1.665580991
993
+ CN(C)[C@@H]1CN(C(=O)CCn2cnc3ccccc32)C[C@H]1O,2.179264464
994
+ Cc1c[nH]c(=O)n1-c1ccc(C(=O)Nc2ccc3ccccc3n2)cc1,0.770852012
995
+ O=C1CCCc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21,-0.795880017
996
+ O=C(O)c1ccccc1-n1cnc(CN2CCCC2)c1,1.588383768
997
+ Cc1ccc(CNC(=O)c2cccs2)cn1,1.718750735
998
+ CC(C)(C)NC(=O)c1cncn1C1CCN(c2ccc(-c3nnc(C(F)(F)F)o3)cn2)CC1,1.786254396
999
+ CC(C)(C)C[C@@H]1COCc2nc(OCc3ccccn3)cc(=O)n21,1.7930916
1000
+ Cc1nc(CN(C)C(=O)C2c3ccccc3-c3ccccc32)no1,1.513483957
1001
+ COc1ccncc1NCc1ccc2c(c1)OCCO2,1.492620722
1002
+ Cc1ccc2oc([C@H]3CCN(Cc4cccs4)C3)nc2c1,1.419955748
1003
+ c1ccc2c(c1)CN(c1cnc3ccccc3n1)CCN2,1.399500661
1004
+ CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,1.810232518
1005
+ Cc1c(C)n(Cc2ccccc2)c2ncnc(N)c12,1.634678752
1006
+ CC(C(=O)Nc1ccccc1)N1CCCC(c2nc3ccccc3o2)C1,1.42894429
1007
+ O=C(c1sc(N2CCOCC2)nc1-c1ccccc1)N1CCCCC1,1.766115283
1008
+ CC(=O)NC1CCN(Cc2cccc(-c3cccnc3)c2)CC1,1.411619706
1009
+ CC(C)CC(=O)Nc1cccnc1N(C)C,1.481299273
1010
+ Fc1ccccc1CN1CCN(c2ncccn2)CC1,1.558708571
1011
+ CC(=O)N1CCC(c2ccc(C(=O)O)cn2)CC1,1.704150517
1012
+ O=C(NCCc1csc(N2CCCC2)n1)N1CCSCC1,1.720985744
1013
+ O=C(NCc1cccnc1)c1sccc1-c1ccccc1,1.816771412
1014
+ O=C(NCCc1cnn(-c2ccccc2)c1)N1CCC1,1.597695186
1015
+ NC(=O)COc1ncnc2ccccc12,1.679881942
1016
+ CCCN(C(=O)c1c(CC)noc1C)C1Cc2ccccc2C1,1.571475904
1017
+ O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(-n2cncn2)cc1,-0.744727495
1018
+ CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1,0.367355921
1019
+ CC(C)n1nnnc1-c1ccc(N)cc1F,1.371806459
1020
+ Cc1nc2cc(-c3nccn3C)nn2c(NCc2cccnc2)c1C,1.746011108
1021
+ Cc1nc2cc(NC(=O)Cc3c(C)nc4ccccc4c3C)ccc2o1,1.363799945
1022
+ COc1nc(C#N)c(N2CCOCC2)o1,1.647480773
1023
+ O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCCC1,1.7182525
1024
+ COc1cc(CNCCN2CCOCC2)cc(Cl)c1OCc1ccccc1,1.728434951
1025
+ O=C(Nc1nncs1)c1ccc(N2CCC3(CCCCC3)C2)nc1,-0.180456064
1026
+ Cc1cccnc1NC(=O)Cc1coc2c(C)c(C)ccc12,1.873262459
1027
+ Cc1cc(N(C)C)nc(-n2ccnc2)n1,1.454692449
1028
+ CC(C)(C)OC(=O)N1CCNC(=O)C1,1.535167485
1029
+ O=C(c1cccnc1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,1.555698895
1030
+ CC(C)(C)CC(=O)N1CCC(OCCCN)CC1,1.70457945
1031
+ CC(=O)N1CCN(CCNC(=O)N2CCc3sccc3C2)CC1,1.746244872
1032
+ c1cc(CN2CCC(c3ccn[nH]3)CC2)ccn1,1.450249108
1033
+ O=C(Cc1ccc2c(c1)CCC2)Nc1nc2ccccc2o1,0.559906625
1034
+ Cc1n[nH]c(-c2c(C)c3cc(F)ccc3n2C)n1,1.371067862
1035
+ CC1(c2nnc(-c3ccc4c(c3)OCCO4)o2)CCOCC1,1.610660163
1036
+ CCOC(=O)Cc1c(C)[nH]c2c(-c3ccccc3)cnn2c1=O,1.173768823
1037
+ COc1cccc(CN2CCN(C(=O)Cc3ccc(C)cc3)[C@@H](C)C2)c1,1.643452676
1038
+ COc1cc(CNc2nnn[nH]2)cc(Br)c1OCc1ccc(Cl)cc1,0.274157849
1039
+ C(=C/c1ccccc1)\CNCc1ccc2c(c1)OCO2,1.602819342
1040
+ Cc1n[nH]c(C)c1CCC(=O)N1CCOCC1,1.40790054
1041
+ CNc1ccc(/C=C/C=C/c2nc3ccc(O)cc3s2)cn1,-0.657577319
1042
+ COCC1CCN(c2noc(-c3cccs3)n2)CC1,1.109578547
1043
+ FC(F)(F)c1nccc(NCCSc2nc3ccccc3o2)n1,1.65195607
1044
+ Cc1cc2cc(C(=O)N(Cc3ccc4c(c3)OCO4)C3CC3)ccc2o1,1.069668097
1045
+ CS(=O)(=O)N1CCc2c(cccc2NC(=O)c2ccc(F)cc2)C1,-0.431798276
1046
+ CC(C)(C)C(=O)N1CCC(CN2CCCC[C@@H]2CO)CC1,1.699837726
1047
+ CC(C)c1cc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)[nH]n1,0.813580989
1048
+ Nc1nc(CN2CCN(c3ccc(F)cc3)CC2)cs1,1.755722445
1049
+ N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1,1.154423973
1050
+ COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,1.559308011
1051
+ Cc1nc2cc(C(=O)N3CCc4nc5ccccc5c(=O)n4CC3)ccc2n1C,1.827756863
1052
+ CN(C(=O)OC(C)(C)C)c1ccc2ccccc2n1,-0.552841969
1053
+ Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,1.221414238
1054
+ COc1ccc(NC(=O)C(C)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,1.27989498
1055
+ CCCS(=O)(=O)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,1.738780558
1056
+ COc1cc2nc(N)sc2cc1OC,1.513483957
1057
+ Cc1nc(N2CCc3c(ncn3C)C2)c2c(C)c(C)sc2n1,1.676967814
1058
+ Cc1ccc(-c2csc(CC(N)=O)n2)cc1C,1.55448916
1059
+ Cc1ccccc1N(CC(=O)O)S(C)(=O)=O,1.649918719
1060
+ N#CCN(CN1C(=O)CC2(CCCC2)C1=O)C1CC1,1.585686278
1061
+ CNC(=O)c1ccc(CN(C)c2c(F)cc(C#N)cc2F)cc1,1.197004728
1062
+ CCCCCCCC/C(=C\CCCCCCCC(=O)O)[N+](=O)[O-],1.103803721
1063
+ C=CC(=O)Nc1cccc(Sc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1,-0.397940009
1064
+ O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F,1.637989781
1065
+ CN(C)c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12,1.757927183
1066
+ COc1cc(CNc2nc3ccccc3nc2C)ccn1,1.428458774
1067
+ Cc1cccc(NC(=O)c2cccnc2N2CCCCC2)n1,1.4407517
1068
+ CC1(c2ccn[nH]2)CCN(Cc2ccco2)CC1,1.321805484
1069
+ CCN(Cc1ccccc1)C(=O)c1ccc(O)cc1O,1.669316881
1070
+ CON(C)C(=O)c1cc(C)ccc1NS(C)(=O)=O,1.522313795
1071
+ CCc1cc2c(N(C)CCO)ncnc2s1,1.611404638
1072
+ CN(CCc1ccccn1)C(=O)Nc1nncs1,1.658869592
1073
+ COc1ccc2c(c1)C(=O)N(c1ccccc1OC)C(=O)C2,1.605089462
1074
+ Cc1nc2ccc(C(=O)NCCCc3ccc(F)cc3)cc2[nH]1,1.680335513
1075
+ CS(=O)(=O)N1CCc2cc(C(=O)NCCOc3ccc4ccccc4c3)ccc21,-0.356547324
1076
+ CCCCNC(=O)c1cccc2ncccc12,1.467312063
1077
+ Cc1cc(C)cc(C(=O)Nc2c(C#N)cnn2C)c1,1.582517884
1078
+ N#CCCN(c1ncnc2sccc12)C1CC1,1.600101256
1079
+ COc1ccc(CCC(=O)N2CCCNCC2)cc1,1.552668216
1080
+ O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,1.673020907
1081
+ Cc1[nH]ncc1-c1nn2c(Cc3ccccc3Cl)nnc2s1,0.621176282
1082
+ O[C@@H]1CO[C@H]2C[C@@H]1Nc1c(Cc3ccccc3)cccc12,1.476541809
1083
+ OC1(Cn2nnc(-c3cccnc3)n2)CCCCC1,1.399154334
1084
+ Cc1noc2ncc(-c3nnc(CC(C)(C)C)o3)cc12,1.57599562
1085
+ CC(C)c1nnc(NCc2ccn(C)c2)o1,1.252367514
1086
+ Cc1nnc(-c2ccccc2-c2ccc(O)cc2)s1,1.699751032
1087
+ COc1ccc(C)cc1-n1ccc(C(=O)NC(C)C)n1,1.552668216
1088
+ N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1,1.414137362
1089
+ CCN1CCc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2C1,1.668012972
1090
+ Fc1cccc(OC2CCN(Cc3nc4ccccc4[nH]3)CC2)c1,1.739255803
1091
+ COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O,1.727459921
1092
+ O=C(O)c1ccc(=O)n(CCc2c[nH]c3ccccc23)c1,1.627365857
1093
+ CN(Cc1cccnc1)Cc1ccc(C#N)o1,1.487138375
1094
+ O=c1ccc(-c2ccc(F)cc2)nn1Cc1ccncc1,1.662285516
1095
+ CC(C)(C)c1noc(COc2ccccc2C#N)n1,1.610873
1096
+ CC(C)(C)NC(=O)c1cnc(-c2ccc(Cl)s2)s1,0.041392685
1097
+ O=C(C1CCCN(Cc2cc3c(cc2O)OCO3)C1)N1CCOCC1,1.746244872
1098
+ COc1cc(-c2ccc(C)s2)cc2c1OCCN(c1noc(C)n1)C2,0.478566496
1099
+ O=C(CNC(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc3ccccc3c2)cs1,-0.397940009
1100
+ CCOc1ccccc1C(=O)N1CCC(c2nc(-c3ccc(OC)cc3)c(C(N)=O)[nH]2)CC1,1.666517981
1101
+ COc1ccc(-c2nc3cc(C)ccc3cc2CN(C)Cc2nccn2C)cc1,1.255513713
1102
+ CN1CCN(C(=O)C2(NC(=O)c3ccc(C(F)(F)F)cc3)CCCC2)CC1,1.88149878
1103
+ Cc1ccc2oc([C@H]3CCN(Cc4ccc(C#N)cc4)C3)nc2c1,0.73239376
1104
+ O=C(NCCc1cn2c(n1)CCCC2)c1ccccn1,1.677606953
1105
+ CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1,0.273001272
1106
+ O=C(Cc1ccc(Cl)cc1)NCc1ccncc1,1.712733859
1107
+ Cc1nn(C)c(C)c1C(=O)NCc1ccccc1,1.738066715
1108
+ CC(C)c1nc(CCn2ccnc2-c2ccoc2)cs1,1.46612587
1109
+ COc1cc(OC)c(OC)cc1CNc1ccc(N2CCOCC2)c(C(=O)O)c1,1.465680212
1110
+ O=C1CCCN1c1ccc(NCc2ccccn2)nc1,1.735279448
1111
+ CC(C)c1noc(CN(C)C2CCCC2)n1,1.237040791
1112
+ Cc1ccc(NC(=O)OC(C)(C)C)c2c1N(C(=O)[C@H]1CCCO1)CCC2,1.507720977
1113
+ CC1CCN(Cc2ccc(NC(=O)c3ccccn3)cc2)CC1,1.610660163
1114
+ Cc1cc(C(=O)Nc2ncccc2C)c2ccccc2n1,1.643156466
1115
+ Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)C1CCCCC1,1.778440684
1116
+ Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12,1.501059262
1117
+ O=C1NCCCCC1NC(=O)N1CCc2sccc2C1,1.695481676
1118
+ CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO,1.812311609
1119
+ N#Cc1cccc(CN2CCN(CCO)CC2)c1,1.46686762
1120
+ N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1,-0.148741651
1121
+ CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1,1.58591171
1122
+ OCCN1CCC(c2ccncn2)CC1,1.573103783
1123
+ O=C(NCC(F)(F)F)c1ccncc1,1.487138375
1124
+ CCN(C(=O)N1CCC(OC2CCOCC2)CC1)C(C)C,1.748962861
1125
+ COc1ccc(-c2onc(C)c2-c2cnn(-c3ccccc3)c2)c(O)c1,-0.602059991
1126
+ O=C(CN1CCCC(c2ccc3cn[nH]c3n2)C1)N1CCCC1,1.580069223
1127
+ CC(=O)N1CCN(C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)CC1,2.052617001
1128
+ CCCc1cc(-c2nn3c(C4CCCC4)nnc3s2)n(C)n1,1.12904506
1129
+ Nc1cnc(Cc2ccc(F)cc2)nc1,1.582404298
1130
+ Cc1ccc(-c2nnc(SCCn3cccn3)[nH]2)cc1,1.338456494
1131
+ COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC)c(F)c2)c1C,1.674585602
1132
+ CC1CCN(C(=O)c2n[nH]c3ccccc23)CC1,1.421932813
1133
+ c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1,-1.0
1134
+ Cc1cc(C)c(NC(=O)c2cc(Cl)ccc2F)c(C)n1,1.798028793
1135
+ CC(C)CC(=O)N1CCC(Cc2cccc(-c3cncnc3)c2)(C(=O)NC(C)C)CC1,2.135927335
1136
+ COc1ccc(Cc2ncnn2-c2ccc3c(c2)OCO3)c(OC)c1,1.543074235
1137
+ N#Cc1ccc(OCc2nnc(S)n2-c2ccccc2)cc1,1.659821158
1138
+ Cc1cc(CNc2ncc(C(F)(F)F)cc2Cl)no1,1.428458774
1139
+ Cc1cc2cc(C(=O)N(C)CCC(=O)O)oc2cc1C,1.672374979
1140
+ N#Cc1ccccc1OCc1csc(-c2ncccn2)n1,1.103461622
1141
+ CN(Cc1nc(N)c2ccccc2n1)Cc1ccc(F)cc1F,1.634174872
1142
+ Oc1ccccc1NCc1ccccn1,1.644241586
1143
+ Cc1nc(N2CCn3ccnc3C2)c2cnn(C)c2n1,1.517063873
1144
+ CCCN1CCCN(C(=O)c2nc3ccccc3[nH]2)CC1,1.693287157
1145
+ Oc1cccc(/C=C/c2nc3ccccc3o2)c1,-0.15490196
1146
+ Cc1nccn1CCCN1C(=O)SC(C)(C)C1=O,1.465828815
1147
+ Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccccc1-c1cn2c(CN3CCOCC3)csc2n1,-0.187086643
1148
+ CCOC1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1,1.675136504
1149
+ CCC(C)(C)NC(=O)C1(Cc2ccc(-c3cc(F)ccc3OC)cc2)CCOCC1,1.07809415
1150
+ CCc1cnc(CN2C(=O)NC3(CCC3)C2=O)o1,1.510142699
1151
+ N#Cc1cccc(-c2ccc3[nH]ccc3c2)n1,0.562292864
1152
+ CN1CCc2nc(NC(=O)c3ccc(Cl)s3)sc2C1,1.688419822
1153
+ CCC(CC)NC(=O)c1ccc2ncsc2c1,1.346548559
1154
+ Cc1ccccc1-c1nc(Cn2ccnc2C(C)C)c(C)o1,1.690284703
1155
+ C#CCN1CCC[C@H]1C(=O)Nc1cnn(-c2ncccn2)c1,1.653983907
1156
+ CCNC(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1,1.760949951
1157
+ Cc1cc(C)cc(NC(=O)COC(=O)c2nn(C)c(=O)c3ccccc23)c1,-0.013228266
1158
+ CCCCOc1ccccc1-c1cc(C(=O)NCCc2cccs2)[nH]n1,-0.431798276
1159
+ Cc1cc(F)ccc1C1C(=O)NCCN1C(=O)c1ccc2nccn2c1,1.793790385
1160
+ CC(C)C(=O)Nc1ccc2cnn(C(C)C)c2c1,1.361538971
1161
+ CCN(CC)CCCNc1c2c(nc3ccccc13)CCC2,1.405687787
1162
+ CCOc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3C)c1,0.960946196
1163
+ CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccncc3)C2)cc1,1.574031268
1164
+ N#CCN1CCCN(Cc2ccc(C#N)cc2)CC1,1.577261954
1165
+ COc1nn(C)cc1C(=O)Nc1cccc2cnccc12,1.607455023
1166
+ O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc(F)c1,1.484299839
1167
+ Cc1sc2ncnc(OCC(=O)Nc3ccc4c(c3)OCO4)c2c1C,-0.585026652
1168
+ COc1ccccc1CC(=O)Nc1ncc(C)s1,0.819543936
1169
+ Cc1ccc(OCc2noc(-c3ccsc3)n2)cn1,1.722140125
1170
+ CCOC(=S)SCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1,0.338456494
1171
+ O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2,0.33243846
1172
+ O=C(NCc1cnn(-c2ccccc2)c1)C1CCC1,1.501196242
1173
+ CNC(=O)c1cccc(Cn2nnc(-c3ccccc3Cl)n2)c1,1.360404055
1174
+ N#CCCCN1CCN(c2cc(C#N)ccn2)CC1,1.615318657
1175
+ CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1,-0.853871964
1176
+ OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1,1.136720567
1177
+ O=C(Nc1ccc(F)cc1)c1cc(C2CC2)nn1-c1ccccc1,0.613841822
1178
+ O=C(CCn1cc(Br)cn1)Nc1nc2ccccc2n1CCN1CCOCC1,1.626340367
1179
+ CC(C)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1,-0.657577319
1180
+ O=C(O)c1ccccc1-c1ccc(CN2CCCCC2)cc1,1.963410016
1181
+ Cn1cc(-c2nc(C(=O)Nc3ccc4c(c3)OCCCO4)cs2)cn1,1.531478917
1182
+ O=C(Nc1ccccc1)Nc1ccc(OC(F)(F)F)cc1,-0.096910013
1183
+ CC(C)c1nc2c(n1C)CCN(c1ncnc3ccccc13)C2,1.72794771
1184
+ Cn1ccnc1CN(C(=O)c1[nH]c2ccccc2c1Cl)C1CC1,1.794348604
1185
+ CCc1noc(C2CCC(NCC3CCC(F)(F)CC3)CC2)n1,1.880470593
1186
+ O=C(NC1(c2ccccc2)CCC1)c1cc(C2CC2)on1,0.944482672
1187
+ Cc1ncc(CN2CC[C@@H](Nc3cncc(Cl)n3)[C@@H](C)C2)s1,1.722633923
1188
+ CCc1cnc(CNC(=O)N2CCC(n3cncn3)CC2)s1,1.694078462
1189
+ CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(Cc3ccccc3)CN2)cc1,1.78497371
1190
+ N#Cc1cccc(CN2CCOC[C@H](O)C2)c1,1.324488233
1191
+ CCN(Cc1ccncc1)[C@@H]1CN(C(=O)c2ccccc2)C[C@H]1O,2.061452479
1192
+ CCc1nc2cc(-c3c(OC)cccc3OC)ccc2o1,1.279210513
1193
+ Cn1nc(C2CC2)c2[nH]c(-c3cccc(CN4CCOCC4)c3)nc21,1.694078462
1194
+ CC1=NC(Nc2nc(C)c3ccccc3n2)=NC(C)(C)C1,-0.180456064
1195
+ COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)c(OC)c1,1.608739919
1196
+ CCOC(=O)C1CCN(C(=O)c2cc3occc3c(Nc3ccc(F)cc3)n2)CC1,-0.055517328
1197
+ CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(F)F)CC3)nc2O1,1.885785129
1198
+ N#Cc1cccc(CN2CCOC[C@H](Oc3ccccc3)C2)c1,1.723044992
1199
+ COCc1noc(-c2ccc(-c3cc(C)cc(C)c3)nc2)n1,-0.677780705
1200
+ CC(C)(C)C(=O)N1CCC(CN2C(=O)C(=O)N(C3CCCC3)C2=O)CC1,1.824581376
1201
+ Cn1cc(C(=O)N2CCC(CC(=O)O)CC2)cn1,1.758154622
1202
+ Cc1ccc(-c2ccccc2-c2nc3c(cnn3C3CCN(C)CC3)[nH]2)o1,1.606918526
1203
+ Cc1cnc(NCc2ccccc2-n2ccnc2)nc1N(C)C,1.717836867
1204
+ Cc1sc2nc(CN3CCC(C)CC3)nc(N3CCN(c4cnccn4)CC3)c2c1C,1.623145875
1205
+ Nc1nc2ccccc2n1CCCc1ccccc1,1.434568904
1206
+ Cc1cc(C)nc(N(C)CC(=O)NC2CC2)n1,1.542825427
1207
+ Cc1ccc(CCNC(=O)N2CC(C)(C)OC(C)(C)C2)cn1,1.61415871
1208
+ N#Cc1c(N2CCCC2)oc2nc3ccccc3nc12,-0.522878745
1209
+ c1ccc(CCn2cnc3c2CCN(c2ncccn2)C3)cc1,1.612359948
1210
+ Nc1ncc(-c2cc(C3C4CN(C5COC5)CC43)n(CC3CC3)n2)cc1C(F)(F)F,0.484299839
1211
+ Cc1nn(C)c(C)c1NC(=O)CN1CCN(c2nccs2)CC1,1.765072201
1212
+ O=C1Oc2nc3cc4c(cc3cc2CN1CCN1CCOCC1)OCO4,0.982271233
1213
+ O=C(Nc1ccc(N2CCOCC2)nc1)N1CCc2sccc2C1,1.410777233
1214
+ Cc1nc(O)cc(C2CN(C3CCCCC3)C2)n1,1.617210095
1215
+ CCS(=O)(=O)CC(=O)Nc1cc(C)ccc1C,1.606596309
1216
+ Cc1ncc2c(n1)CN(CCCc1nc3ccccc3o1)CC2,1.668385917
1217
+ Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,-0.387216143
1218
+ c1cnc(-n2cccn2)c(CNC2CCCC2)c1,1.4827307
1219
+ O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccc(O)cc1O,-0.070581074
1220
+ Cn1cc(NC(=O)c2csc(Cc3ccccc3)n2)cn1,1.538322333
1221
+ Cc1ccc(Cn2nc(C)c(C(N)=O)c2Cl)cc1,1.387567779
1222
+ Cc1ccc(NC(=O)c2cc(F)cc(F)c2)nc1,0.876217841
1223
+ COc1ncnc2c1CN(Cc1c[nH]nc1-c1ccc(F)cc1)CC2,1.452553063
1224
+ Cn1c(-c2ccccc2)cnc1NCc1ccccc1,1.442793226
1225
+ Cc1ccc(-c2nc(-c3ccncc3)n[nH]2)cc1,1.301247089
1226
+ CC(=O)NCCNc1cc(Cl)nn2c(-c3cccc(S(=O)(=O)N(C)C)c3)c(C)nc12,1.660960292
1227
+ CN(CCOCCOc1ccccc1-c1ccccc1)Cc1ccccc1.O=C(O)C(=O)O,1.461798558
1228
+ CC(C)(C)c1cc(NC(=O)c2cccc3cn[nH]c23)[nH]n1,0.250420002
1229
+ Cn1ncc2c(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ncnc21,-0.886056648
1230
+ Cc1ccc2nc3c(c(C(=O)NCc4cnn(C)c4)c2c1)CCCC3,1.750199728
1231
+ CC(c1ccccc1)N1CC(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1=O,1.855519156
1232
+ Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCC(S(=O)(=O)C(C)C)CC1,1.828208614
1233
+ Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1,0.322219295
1234
+ CN1CCN(C(=O)c2cc(Br)cnc2Cl)c2cnccc21,1.762228284
1235
+ CCOC(=O)c1ccc(NC(=O)Cn2cnc3ccccc32)cc1,1.264817823
1236
+ O=C(NCCc1ccc2c(c1)OCCO2)c1ccc2ccccc2n1,0.985426474
1237
+ CN(Cc1ccc(Br)o1)C(=O)CN1CCCC1=O,1.845284126
1238
+ CN(Cc1cnn(C)c1)c1ncnc2c1oc1ccccc12,1.628491105
1239
+ O=C(Cn1c(-c2ccc(F)cc2)nc2ccccc21)N1CCOCC1,1.736953954
1240
+ COc1cccc(-c2nnn(Cc3cc(F)cc4cccnc34)n2)c1,-0.853871964
1241
+ CCNC(=O)N1CCC2(CCc3ccccc3O2)CC1,1.824321125
1242
+ Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1,1.390935107
1243
+ CCOC(=O)c1cc2ccccc2n1CC(=O)c1ccc(F)cc1,0.816903839
1244
+ Cc1ccc(OCC(=O)Nc2ccncc2)c(C)c1,1.672651923
1245
+ Cc1cccn(Cc2cccc(C#N)c2)c1=O,1.489958479
1246
+ Cc1ccc(-c2cn(CC3CCN(Cc4c[nH]c(C)n4)CC3)nn2)cc1,1.397940009
1247
+ Cn1cc(NC(=O)c2cn(Cc3ccccc3)nn2)cn1,1.368658712
1248
+ Cc1c(C(=O)NC2CCN(CC3CCCCC3)CC2)cnn1C,1.689663965
1249
+ Cn1ncc2cc(-c3ccnc4[nH]ccc34)ccc21,0.669316881
1250
+ CC(C)N1CCC(O)(c2ccccc2F)CC1,1.617734035
1251
+ CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC,1.759667845
1252
+ c1ccc(CCc2n[nH]c(-c3cccc4cnccc34)n2)cc1,1.62024019
1253
+ N#CCSCC(=O)NC1CCCCCC1,1.651181062
1254
+ CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1,1.653115993
1255
+ CC(C)c1nc(O)c2nnn(C[C@@H]3CCCN(Cc4cccs4)C3)c2n1,1.691081492
1256
+ Cc1nc(NCc2scnc2C)n(C)n1,1.442322956
1257
+ Cc1ccccc1-n1nc(C(C)(C)C)cc1N,1.651374944
1258
+ CCOC(=O)c1ccc(OCC(=O)c2c[nH]c3ccccc23)cc1,-0.161150909
1259
+ O=C(Nc1nncs1)c1cccnc1,1.646599752
1260
+ O=c1[nH]c2ccccc2n1C1CCN(CCc2ccccn2)CC1,1.748962861
1261
+ Cc1csc(N(C(=O)c2ccc(-n3cncn3)c(F)c2)C2CC2)n1,1.727053011
1262
+ CCN(CC)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1,1.829368108
1263
+ Fc1cccc(CCNCc2cc(-c3ccccc3)cn3nnnc23)c1,1.137037455
1264
+ O=C(Nc1nc(-c2cccnc2)cs1)C1CCCCC1,-0.677780705
1265
+ CC(C)n1cc(-c2ccc3c(c2)N(C)CC3)c2c(NS(=O)(=O)c3ccn(C)n3)ccnc21,1.288025535
1266
+ O=C(O)c1cc(/C=C/c2csnn2)nc2ccccc12,1.195899652
1267
+ COc1ccccc1OC1CCN(Cc2ccccc2C#N)CC1,1.613841822
1268
+ CCc1cc(N(C)Cc2ccc(N)nc2)nc(C)n1,1.562887381
1269
+ COc1ccc(Oc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cc1,-0.508638306
1270
+ C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1,0.58546073
1271
+ COc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1,1.0
1272
+ CN(CC(=O)Nc1cc(F)cc(F)c1)c1ccnc(C(N)=O)c1,1.661812686
1273
+ CCn1c(C)nc2cc(NC(=O)c3ccc(=O)n(CC(=O)N4CCCCC4)c3)ccc21,1.894316063
1274
+ O=C(CN1CCCC(c2nc3ccccc3o2)C1)Nc1ccc(OC(F)(F)F)cc1,0.835690571
1275
+ O=C(NC1=NS(=O)(=O)c2ccccc21)c1cc(-c2ccc(F)cc2)no1,1.501880494
1276
+ O=C(Cc1ccc2c(c1)OCCO2)NC1CCCCCC1,1.624591459
1277
+ CNC(=O)CN(C)c1cccc(F)c1C#N,1.532754379
1278
+ O=C(Nc1ccc(Cl)cn1)C1(c2cccc(Cl)c2)CC1,-0.48148606
1279
+ COc1ccc(C2(NCc3ccc(N4CCCC4=O)cc3)CC2)cc1,1.911317442
1280
+ CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,1.560265398
1281
+ CN(Cc1ccncc1)Cc1cc2ccccc2nc1O,1.686546899
1282
+ C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,1.511883361
1283
+ O=C1CNC(=O)N1CCCN1CCc2sccc2C1,1.708930536
1284
+ Cc1ccc(-c2nnc([C@H]3CCN(Cc4cc5ccccc5o4)C3)o2)cc1,1.201397124
1285
+ CC1CCC(NC(=O)c2oc3ccccc3c2CS(C)=O)CC1,1.837272703
1286
+ OC[C@@H](c1ccccc1)n1cc(CCc2ccccc2)nn1,1.147367108
1287
+ CN(CC(=O)NC1(C#N)CCCC1)c1ccccc1,1.667639706
1288
+ Cc1ccc(CNC/C=C/c2ccccc2)cn1,1.464191371
1289
+ O=C(c1ccc(F)cc1)N1CCN(CC(=O)N2CCCC2=O)CC1,1.976945751
1290
+ O=C(C1CC1c1ccccc1F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.697665163
1291
+ O=C(C1CCCN(c2ccccn2)C1)N1CCc2ccccc2C1,1.691965103
1292
+ O=C1NCC2(C/C=C/CCOc3ccccc31)CCN(C(=O)c1ccc3[nH]nnc3c1)CC2,1.388101202
1293
+ COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C(/C)NCc1ccc(OC)cc1,0.357934847
1294
+ C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccnc2)CC1,0.602059991
1295
+ COCC(=O)Nc1nc(C)c(C)s1,1.408579125
1296
+ COc1ccc(-n2c(Cn3cnc(C#N)n3)nc3ccccc32)cc1,1.556543708
1297
+ N#Cc1ccccc1OCn1nnc2ccccc2c1=O,-0.187086643
1298
+ Cc1ccc(C(=O)C(=O)NC2CCCC2)cc1,1.480006943
1299
+ CCN1CCC(Nc2ncnc3c2cnn3C)CC1,1.511482289
1300
+ CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCOCC1,1.705007959
1301
+ Cc1nc(C2CCNCC2)cc(N(C)C)n1,1.58546073
1302
+ CC1(C)Cc2cc(CN3CCC4(CC3)NC(=O)N(Cc3ccccc3)C4=O)ccc2O1,1.560504415
1303
+ CNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1cccc(CN(C)C)c1)c1ccccc1,0.923761961
1304
+ COc1ccc(CN2CCc3nc(-c4cccnc4)nc(O)c3C2)c(C)c1C,0.926342447
1305
+ C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1,1.330413773
1306
+ COc1ccc(-n2cc3c(c2-c2ccccc2Br)c(=O)n(C)c(=O)n3C)cc1,0.691965103
1307
+ O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(CC1CC1)C2,1.624282096
1308
+ O=C(NCCc1c[nH]c2cccc(C3(O)CCOCC3)c12)c1cccs1,1.8162413
1309
+ COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1,1.811709027
1310
+ Cc1ccccc1CNC(=O)c1ccc(-n2ccnc2)nc1,1.639386869
1311
+ CCc1csc(NC(=O)c2ccc3c(c2)nc(C)n3C)n1,1.599664779
1312
+ O=c1c(N2CCCC2)c(Cl)cnn1-c1ccccc1,1.233757363
1313
+ Clc1snnc1CN1CCCN(c2nc3ccccc3[nH]2)CC1,1.44963265
1314
+ CC(C)(CO)NCCCCn1c2ccccc2c2ccccc21,1.501880494
1315
+ COc1ccc2nc(NCc3cnn(C)c3)ccc2c1,1.541329578
1316
+ CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CCN(C)C(=O)C3)c12,1.557988148
1317
+ Cn1cncc1CCNC(=O)[C@H]1CC1(C)C,1.459693976
1318
+ Cc1ccccc1-n1c(CC2CCN(C(=O)C3CC3)CC2)n[nH]c1=O,1.681060244
1319
+ Cc1ccc(C(=O)C(=O)Nc2c(C)nn(C)c2C)cc1,1.5132176
1320
+ COc1ccc(-c2cn3c4ccccc4nc3n2CCO)cc1,1.672282625
1321
+ Fc1cccc(N[C@H]2CCCN[C@H]2Cc2ccccc2)c1,1.62930764
1322
+ Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,0.95616843
1323
+ CCOc1ncccc1-c1nc(C)cc(NC)n1,1.560504415
1324
+ COC(=O)N1CCCN(C(=O)C(=O)Nc2cccc(C(C)C)c2)CC1,1.766189693
1325
+ Cc1nccn1-c1cncc(N2CCN(CC3CCCC3)C(=O)C2)n1,1.696356389
1326
+ COC(=O)Nc1nc2ccccc2[nH]1,0.90579588
1327
+ Nc1n[nH]cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,1.475235223
1328
+ O=C(Nc1ccc(Cl)cc1)C(=O)N(C1CCCC1)C1CC1,1.46834733
1329
+ CN1C(=O)COc2ccc(NC(=O)CCN3C(=O)COc4ccc(Cl)cc43)cc21,0.176091259
1330
+ COc1ccc(CCNCc2ccc(-c3ccccc3)o2)cc1OC,1.870813424
1331
+ O=C(c1ccccn1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,1.476396827
1332
+ Cc1cnc(CNCc2cccc3c2OCO3)s1,1.542202782
1333
+ Cc1ccc(C)c(S(=O)(=O)N2CCCN(CCn3cccn3)CC2)c1,1.483872454
1334
+ O=C(CNc1ccc(C(=O)N2CCCC2)cc1)N1CCCCC1,1.734399743
1335
+ O=C(NCc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1,0.481442629
1336
+ COc1ccccc1-c1csc(-n2ncc(C#N)c2N)n1,-0.886056648
1337
+ O=C(CCOc1ccccc1)N1CCCC1,1.589949601
1338
+ CNC(=O)Cc1csc(-c2ccc(C)cc2)n1,0.608526034
1339
+ COc1ccc2nc(C)c(C(=O)Nc3ccccc3N3CCCC3)cc2c1,0.924279286
1340
+ Cc1ccc(C(N)=O)c(OCc2c(Cl)ccc3cccnc23)c1,-0.214670165
1341
+ Cc1cccc(C(=O)NCC#Cc2ccccc2)n1,1.472463897
1342
+ C#CCNC(=O)c1cc(C(C)C)nn1CC,1.454082271
1343
+ CC(=O)N1CCCN(C(=O)Cc2csc(C(C)C)n2)CC1,1.740993932
1344
+ CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,0.785329835
1345
+ c1cc(CC2CCNCC2)c2cccnc2c1,1.717920026
1346
+ Cc1cc2occ(CC(=O)NC3CCN(C)CC3)c2cc1C(C)C,1.536810866
1347
+ O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1ccco1,1.801815169
1348
+ CCCCNC(=O)c1ccc2c(c1)nnn2C,1.41564098
1349
+ Cc1cncc(C2CCN(Cc3cnccn3)CC2)n1,1.831229694
1350
+ c1ccc2c(c1)nnn2Cc1ccc2c(c1)OCO2,-0.017728767
1351
+ COc1cc(CC(=O)Nc2ccccc2F)ccc1C,1.414639147
1352
+ CCOC(=O)c1cccnc1-c1cccc2ccnn12,1.660675788
1353
+ CCc1nc2ccc(C(=O)NCc3ccccc3)cc2nc1CC,0.33243846
1354
+ O=C(NCCN1C(=O)CSC1=O)c1cc(Cl)c2c(c1)OCO2,1.597695186
1355
+ N#CC1(NC(=O)CN2CCOCC2)CCCCCC1,1.653791187
1356
+ COc1ccc(CNC(=O)CCCOc2ccc(C(C)=O)cc2)cc1,1.305566314
1357
+ Cc1cc(C)c(-n2cccn2)c(-c2cn(C[C@@H]3CCCO3)nn2)c1,1.421932813
1358
+ CNC(=O)C1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1,1.29666519
1359
+ Cc1cccc(O[C@H]2CN(Cc3ccc(OCCCO)cc3)C[C@@H]2O)c1,1.79239169
1360
+ CN(C)C(=O)Cc1nc(-c2cc3cc(Cl)ccc3o2)cs1,0.382017043
1361
+ CN(C)CCN(Cc1ccccc1)Cc1ccccc1O,1.622628426
1362
+ CC(=O)Nc1cccc(CN2CCCN(C(C)=O)c3ccccc32)c1,1.471585054
1363
+ CC(C)c1cc(N2CCc3[nH]nc(C4CC4)c3C2)n2nccc2n1,1.375663614
1364
+ Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCCCC3)cccc2c1=O,1.68735057
1365
+ O=C(CCCc1nc2ccccc2[nH]1)N1CCCC1,1.553761698
1366
+ COc1ccc(-c2csc3ncnc(Oc4ccc(C)nc4)c23)cc1,0.892651034
1367
+ Brc1ccc(-c2nnc(Cn3cnc4ccccc43)o2)o1,1.797475288
1368
+ Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12,1.64738297
1369
+ Cc1nn(C)c2nc(C(C)C)cc(C(=O)O)c12,1.511883361
1370
+ CCN1CCc2ncnc(N3CCNc4ccccc4C3)c2C1,1.716587578
1371
+ CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,1.729002709
1372
+ NCCn1cc(NC(=O)c2ccccc2)cn1,1.89795681
1373
+ Cc1cc(-c2nccs2)nc(CC2CCNCC2)n1,1.562887381
1374
+ CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,0.288919606
1375
+ Cc1ccc(-c2cc(NC(=O)CN3CCOCC3)on2)cc1,1.717004407
1376
+ Cc1nc(-c2ccc(C)c(O)c2)n(C(C)(C)C)n1,1.08278537
1377
+ Cc1cc(C)c(NC(=O)c2ccnc(OC3CCC3)c2)c(C)n1,1.557867962
1378
+ COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,1.193124598
1379
+ Cc1cc(C)n(CCNC(=O)NC2CCOCC2)n1,1.67678503
1380
+ Cc1cc(C(=O)NC2CCN(C(=O)c3cc(C)sc3C)CC2)no1,1.786680453
1381
+ O=C(NC[C@H]1COCc2nc3ccccc3n21)c1ccncc1,1.716837723
1382
+ CN1CCC(OC(=O)Nc2ccc(Cl)c(Cl)c2)CC1,1.941461739
1383
+ CC1(C)CN(C(=O)C2(C(=O)N3CC(C)(C)C3(C)C)CCC2)C1(C)C,1.875061263
1384
+ Clc1ccc(COc2cccc(N3CCNCC3)c2)cc1,1.365487985
1385
+ CN(C)c1ncn(-c2cccc(N)c2)n1,1.343605508
1386
+ Cc1ccc(CCNC(=O)c2ccncc2)o1,1.466422722
1387
+ Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1,0.11058971
1388
+ CC(=O)N1CCC(Nc2ncnc3cc(-c4ccc(Br)cc4)sc23)CC1,1.008174184
1389
+ Cc1nc(C)c(CNc2cnn(-c3ccccc3)c2)s1,1.560862695
1390
+ COC(=O)c1ccc(NC(=O)N(C)Cc2ccccc2CN2CCCC2)cc1,1.610660163
1391
+ Cn1ccnc1COc1ccc(CO)cc1,1.758760544
1392
+ O=C(Cc1ccccc1F)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1,1.749117662
1393
+ Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc4nc(C)cc(O)c4c3)CC1)O2,1.305351369
1394
+ O=C(CN1CCC(c2ccccc2)CC1)N1CCNC1=O,1.690727544
1395
+ N#Cc1ccc2nc([C@H]3CCN(C4CCC4)C3)[nH]c2c1,1.700703717
1396
+ Cc1nn(C)cc1CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3,1.704322141
1397
+ Cc1nccc(C2(C)CCN(CC(N)=O)CC2)n1,1.77633791
1398
+ COc1cccc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)OCO3)c1,1.255754787
1399
+ CCn1ncnc1-c1[nH]cnc1-c1ccccc1,1.362293938
1400
+ CN1CCC(n2ncc3[nH]c(-c4ccc5ccccc5c4)nc32)CC1,1.624282096
1401
+ Cc1c(Nc2ccc3nccnc3n2)cnn1C,1.501333179
1402
+ CC(C)c1ccc(NC(=O)c2ccc3nccnc3c2)cc1,0.695481676
1403
+ CC(C)(C)c1nc(Cn2nnc3ccccc3c2=O)no1,1.5402043
1404
+ CCN(CC)CC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.688864568
1405
+ CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1,0.439332694
1406
+ O=C(Cc1cccc(I)c1)N1CC(CO)C1,1.624282096
1407
+ O=c1[nH]c2cc3ccccc3c(=O)n2c2sc3c(c12)CCCC3,1.180699201
1408
+ Cc1cc(C(=O)NCCC2=CSC3=NCCCN23)c2cccc(C)c2n1,1.66407759
1409
+ c1cncc(-c2ccnn2CN2CCOCC2)c1,1.239049093
1410
+ Cc1cccc(N(C)C(=O)COC2CCCC2)n1,1.775391972
1411
+ Cc1nc(C(=O)NC2CC2)ccc1C#N,1.558348509
1412
+ N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1,1.60498163
1413
+ CCC(=O)N1CCCc2cc(C(O)CN3CCN(c4ccc(OC)cc4)CC3)ccc21,1.84540814
1414
+ Cc1cn2c3c(=O)n(Cc4ccccc4Cl)c(=O)n(C)c3nc2n1-c1ccccc1O,-0.721246399
1415
+ COc1ccccc1C(=O)NCc1nc(C)cc(N2CCCCC2)n1,1.825945143
1416
+ Cc1nc2cc(NC(=O)CCc3c(C)nc4c(c(C)nn4C)c3C)ccc2o1,0.968482949
1417
+ N#CCN(C(=O)c1cn(-c2ccc(Br)cc2)cn1)C1CC1,1.814913181
1418
+ Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1,1.710963119
1419
+ COc1ccc(CNc2c(-c3ccc(OC)c(OC)c3)nc3cnccn23)cc1,1.670802284
1420
+ Cc1cc(NC(=O)C2CCOCC2)sn1,1.751817788
1421
+ CN1C(=O)[C@@H](NC(=O)c2nnc(Cc3ccccc3)[nH]2)COc2ccccc21,1.618048097
1422
+ CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,1.9364132
1423
+ O=C1CCCN1C(=O)COc1cccc(-c2nnco2)c1,1.739572344
1424
+ COc1cc(NC(=O)c2ccc(F)cc2C)ncn1,1.197556213
1425
+ CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)cc1,-0.397940009
1426
+ Clc1ccc(Cc2nc(-c3ccccc3)n[nH]2)cn1,1.302763708
1427
+ Cc1ncsc1CN1CCCN(c2nc3ccccc3[nH]2)CC1,1.714916248
1428
+ O=C(CC(=O)N1CCCC1)N1CCCC1,1.486572151
1429
+ Cc1nc(CC(=O)NCc2ccccc2)cs1,1.414973348
1430
+ O=C(NCCCn1ccnc1)N1CC2(CCCC2)c2ccccc21,1.799891685
1431
+ Cc1ccc(-c2nc3ccccc3[nH]2)cc1NS(=O)(=O)c1ccc(Cl)cc1,-0.552841969
1432
+ CNC(=O)C1(Cc2ccc(-c3ccncc3)cc2)CCN(Cc2cccc(F)c2)C1,1.759667845
1433
+ CCc1nnc(Nc2cccc(C3CCCN(CC(=O)N4CCCC4)C3)n2)s1,1.728150793
1434
+ Cc1cnc(NC(=O)Cc2coc3cc(C)c(C)cc23)s1,-0.494850022
1435
+ CN(CCC#N)Cc1cc(C#N)ccc1F,1.496929648
1436
+ Cc1ccccc1COC1CN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1,1.654946227
1437
+ CC1(C)OCCn2c1nc1c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,0.808885867
1438
+ N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4cccs4)C2)C3)c1,1.689308859
1439
+ CC(=O)N1CCN(c2ncc(-c3cc(C)no3)c([C@H]3CCCO3)n2)CC1,1.836197481
1440
+ N#Cc1cccnc1NCCc1ccc(F)cc1,0.42975228
1441
+ COc1ccccc1NC(=O)CSc1nc(C(C)(C)C)nc2ccccc12,-0.568636236
1442
+ Cc1ccnc(NC(=O)CN(C)C(=O)c2ccc(Cl)cc2)c1,1.80140371
1443
+ Cc1cc(-c2nnc3ccc4ccccc4n23)n(C)n1,1.23299611
1444
+ Nc1ncc(-c2cccc(C(F)(F)F)c2)c(C2CCCCN2C(=O)c2ccccc2)n1,1.399673721
1445
+ CCOc1ncccc1-c1cc(Cl)ccc1O,1.356025857
1446
+ CCOc1ccccc1N/C=C1\C(=O)Oc2ccccc2C1=O,-0.180456064
1447
+ O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1,1.2955671
1448
+ COc1cc(OC)cc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)c1,-0.408935393
1449
+ CN(CC(=O)NC1(C#N)CCCCC1)c1cccc(C#N)c1,1.306853749
1450
+ Cc1ccncc1-c1ccc(-c2ccn[nH]2)cc1,1.310905629
1451
+ CCN(C(C)=O)c1ccc(C)cc1C(=O)O,1.542825427
1452
+ O=C(NCCc1nnc2n1CCC2)c1ccc2c(c1)CCC2,1.373831145
1453
+ CN(C)C(=O)COc1ccc(N)c(F)c1,1.641474111
1454
+ CCC(=O)N(C)c1ccccc1C(=O)O,1.561339941
1455
+ Cc1cc(C)n(-c2ccc(CNC(=O)C3CCC3)cn2)n1,1.598899887
1456
+ CC(=O)N(c1ccc(C)cc1)c1nc(Cn2ccnc2)cs1,1.639984248
1457
+ CC(=O)N1CCc2cc(Nc3nccc(C(F)(F)F)n3)ccc21,0.079181246
1458
+ CS(=O)(=O)CCc1nc(C2(c3ccccc3)CC2)nn1-c1ccccc1,1.486005186
1459
+ Cc1noc([C@@H]2C[C@H](NC(=O)c3ccc(F)cc3)CN2C)n1,1.209515015
1460
+ Cc1ccc(F)c(N(C#N)Cc2nnc(C)o2)c1,1.649140064
1461
+ COc1cccc(CN2Cc3ccccc3OC3(CCOCC3)C2)c1,1.205745541
1462
+ N#CN1CCC[C@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1,1.555094449
1463
+ Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCOCC3)C2)cc1,1.733598461
1464
+ Cc1nc2ccccc2n1Cc1ccc(C(=O)O)cc1,1.549493713
1465
+ CC(C)NC(=O)Cn1nnnc1C(C)(C)C,1.366982976
1466
+ CC(=O)Nc1cccc(OCC(=O)N2CCCCC2)c1,1.627160952
1467
+ O=C(O)c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(O)c(O)c2)n1,1.762378429
1468
+ CCCCn1nc(-c2ccc(C)o2)nc1CNC,1.467015818
1469
+ Cc1nn(C)c2nc(N3CCN(C)C[C@@H]3c3ccccc3)sc12,1.652826303
1470
+ CC(=O)Nc1ccc2nc(N3CCOCC3)sc2c1,1.643945913
1471
+ CO[C@H]1CC[C@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4nccc5ccccc45)o3)CC2)CC1,1.326540669
1472
+ Cc1noc(C)c1CCC(=O)Nc1cccnc1,1.745933158
1473
+ Clc1ccc2oc(/C=C/c3csnn3)nc2c1,-0.721246399
1474
+ Cc1cccc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)c1C,1.776846409
1475
+ O=C(c1cccs1)N1CCCC(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)C1,1.392696953
1476
+ Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1,0.492760389
1477
+ CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,0.278753601
1478
+ Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1,1.581494542
1479
+ CC1(C)COCCN1Cc1cnn(-c2ccccc2)n1,1.168497484
1480
+ CN1C(=O)CCc2cc(NC(=O)C(C)(C)c3ccccc3F)ccc21,1.907250083
1481
+ CC(=O)N1CCN(c2nc(C(F)(F)F)nc3sc(C)c(C)c23)CC1,1.710117365
1482
+ CCCC(=O)Nc1cnc(N2CCN(C)CC2)nc1,1.547774705
1483
+ CC(=O)N1CCC(C(=O)Nc2nccs2)(c2ccccc2)CC1,1.794278866
1484
+ CC(C)c1cc(CN(C)Cc2c[nH]nc2-c2ccc(F)cc2)no1,1.347330015
1485
+ CO[C@H]1COCCN(C(=O)c2cccnc2)C1,1.541579244
1486
+ O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1,1.603144373
1487
+ Cc1nn(C)c2ncc(C(=O)Nc3ccc4c(c3)CCO4)cc12,1.360214613
1488
+ CC(=O)N[C@H]1/C(=N\OC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O,1.822168079
1489
+ O=C(NCc1ccc(O)c(O)c1)c1ccc2ccccc2n1,1.743509765
1490
+ CCc1nnc(NC(=O)Cc2cccc(F)c2)s1,1.086359831
1491
+ CC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)Nc1ccc(S(N)(=O)=O)cc1,1.452859336
1492
+ Cc1ccccc1CSc1ccc(-c2ccccn2)nn1,0.243038049
1493
+ COc1cccc(-c2ccc(C(=O)N(C)Cc3c(C)nn(C(C)C)c3C)o2)c1,1.672005445
1494
+ COc1ccc2ccccc2c1CNC(=O)c1cnc(C2CC2)nc1,0.709269961
1495
+ CN(Cc1ccn(-c2ccccc2)n1)C(=O)c1ccc(O)nc1,1.59736605
1496
+ Cc1occc1C(=O)NCC(=O)Nc1nc2cc(Cl)ccc2n1C,1.434568904
1497
+ NCCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,2.154576117
1498
+ CCOc1cc2nn(CCC(C)(C)O)cc2cc1NC(=O)c1cccc(C(F)F)n1,0.550228353
1499
+ C=C(C)COc1ccc(C(=O)NCCc2cn3ccccc3n2)cc1,1.437909036
1500
+ Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2)o1,1.550228353
1501
+ CC(C)c1noc(-c2ccc(N(C)Cc3cccnc3)nc2)n1,1.563006187
1502
+ CCNC(=O)c1ccnc(-c2ccc(F)c(C)c2)c1,1.452706227
1503
+ CN(C)c1ccc2c(c1)OCCN2C(=O)NCc1cccnc1,1.682325619
1504
+ c1ccc(-c2n[nH]c(C3CCN(c4ccccn4)CC3)n2)cc1,1.536558443
1505
+ CCCN(C)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1,1.59505509
1506
+ c1ccc(-n2cnc3cc(NCc4ccccn4)ccc32)cc1,1.265053789
1507
+ O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCOCC1,1.567144045
1508
+ Cc1noc(C2CCN(C(=O)C3(c4cccc(F)c4)CCC3)CC2)n1,1.882524538
1509
+ COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)Nc3ccccc3)C1)CC2,1.8162413
1510
+ COc1cc2c(cc1OC)CN(CN1C(=O)c3cccc4cccc1c34)CC2,1.727703884
1511
+ O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1,0.041392685
1512
+ CSCC(=O)N1CCc2[nH]nc(-c3cccc(F)c3)c2C1,1.695043659
1513
+ CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1,-0.045757491
1514
+ CCn1nccc1-c1cc(CC2CCNCC2)ncn1,1.571359393
1515
+ O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1,0.380211242
1516
+ COc1ccccc1-c1nn(-c2ccccc2)cc1CO,1.295127085
1517
+ Cc1noc(-c2ccccc2C(=O)O)n1,1.54740546
1518
+ O=c1cc(CN2CCCCc3ccccc32)[nH]c2ccnn12,1.154423973
1519
+ CCNC(=O)c1ccc(-c2cc(C)cc(OC)c2OC)nc1,1.541204691
1520
+ O=C(Nc1nc2ccccc2[nH]1)c1cc(Cl)ccc1Cl,-0.259637311
1521
+ O=C(O)c1cnc(/C=C/c2csc(-c3ccsc3)n2)s1,1.889357737
1522
+ c1nc(NC2CCN(C3CC3)CC2)c2sccc2n1,1.749890841
1523
+ O=C(O)c1c(O)c(Cc2ccc(Cl)cc2)nc2c3c(ccc12)CCCC3,-0.102372909
1524
+ CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccccc1Cc1ccccc1,0.086359831
1525
+ COc1ccc(/C=C/C(=O)c2c(C)nc3ccccc3c2N)cc1,1.59747579
1526
+ Cc1ccn(-c2ccc3[nH]c4c(c3c2)CCCC4=O)n1,0.984527313
1527
+ Cn1ccc(CN2C(=O)c3ccccc3C2=O)cc1=O,1.699404082
1528
+ CCc1cc(NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)[nH]n1,1.199480915
1529
+ Cn1cncc1-c1ncccc1C(=O)N1CCCC1,1.733839001
1530
+ Cn1cc(CCNC(=O)N2CCc3sccc3C2)cn1,1.601516784
1531
+ NC(=O)CN1CCC(Oc2cccc(F)c2)CC1,1.783975003
1532
+ Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl,1.017033339
1533
+ CC(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1,1.283301229
1534
+ COCC(=O)N1CCN2C(=O)NC[C@H]2C1,1.584331224
1535
+ O=C(Nc1nccs1)c1c2c(nc3ccccc13)CCC2,0.831229694
1536
+ Nc1ccnn1Cc1ccc(Cl)c(F)c1,1.613524703
1537
+ Cc1ccc(F)cc1C(=O)N1CCc2c(nc(-c3ccccn3)nc2N(C)C)C1,1.410608543
1538
+ COC(=O)[C@@H]1C[C@H](O)CN1CCc1ccccc1F,1.753965866
1539
+ CC1(C)CCN(C(=O)NCCOc2cccnc2)C1,1.599446376
1540
+ CCOc1cc2c(cc1CCC(=O)N1CCC(Cc3ncncc3C(N)=O)CC1)CCC2,1.876275589
1541
+ Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1,-0.119186408
1542
+ Cc1ccc2[nH]c(C3CN(C(=O)Cc4cccc5ccccc45)C3)nc2c1,-0.522878745
1543
+ Cc1cccc(NC(=O)c2ccccc2-c2ccccc2)n1,1.520221436
1544
+ Cc1ccnc(NC(=O)CN2CCCC2=O)c1,1.741151599
1545
+ Cc1ccc(C2(O)CCN(Cc3cn(C)c4ccc(F)cc34)CC2)cc1,1.696181587
1546
+ Cc1cccc2cc(C(N)=S)/c(=N/Nc3ccccc3)oc12,-0.318758763
1547
+ Cc1nnsc1CN(C)c1ccc2cc[nH]c2n1,1.389520466
1548
+ N#Cc1ccc(COc2cnc3ccccc3n2)cc1,-0.721246399
1549
+ CC1(C)CN(C(=O)c2cscn2)CCS1(=O)=O,1.601081728
1550
+ O=C(O)c1ccc(N2CCCC2)c(F)c1,1.435844366
1551
+ COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1,1.528273777
1552
+ Cc1ccccc1OCCn1c(N)nc2ccccc21,1.608632989
1553
+ Cc1nc2ccc(C(=O)NCCCN3Cc4ccccc4C3)cc2[nH]1,1.719579858
1554
+ Cc1ccc(C)c(C(=O)Nc2cnc3c(c2)c(C)nn3C)c1,0.367355921
1555
+ CC(C)(C)N1CCCN(C(=O)CNc2ccc(C#N)cc2)CC1,1.698709349
1556
+ O=C(Nc1ccc2c3c(cccc13)CC2)c1ccnc(-n2cncn2)c1,1.030599722
1557
+ O=C(NC1CCCCC1)N1CCc2nc3ccccn3c(=O)c2C1,1.698535493
1558
+ O=c1ccc(C2CC2)nn1CC1CN(CC2(O)CCCC2)C1,1.720903171
1559
+ COc1ccc(C(=O)Cn2c(=O)n(-c3ccccc3F)c3nc(C)nc(C(N)=O)c32)cc1,0.567026366
1560
+ CN1[C@@H]2CC[C@H]1C[C@H](OC(c1ccccc1)c1ccccc1)C2,1.716837723
1561
+ CSc1ccccc1NC(=O)CN1CCCC(c2nc3ccccc3o2)C1,0.929418926
1562
+ CC(C)(C)c1nccc(NCc2ccncc2)n1,1.48301642
1563
+ Fc1ccc(F)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,1.42975228
1564
+ COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,1.863857962
1565
+ Cc1csc(NC(=O)c2cccc(C)c2C)n1,1.052693942
1566
+ C[C@@H]1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,1.548389418
1567
+ N#Cc1ccccc1-c1ccc(-c2nccn2-c2cccnc2)o1,1.473048805
1568
+ CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1,1.764699064
1569
+ CC(Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(N)=O,0.33243846
1570
+ O[C@@H]1C[C@@H](c2nc(-c3ccccc3)no2)N(Cc2ccccc2)C1,1.619093331
1571
+ CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12,1.698535493
1572
+ O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2nc(Cl)ccc2Cl)CC1,1.790144365
1573
+ Cc1cc(C)n(-c2cccc(NC(=O)c3ccc(F)c(F)c3)c2)n1,0.206825876
1574
+ CC1(C)C(=O)N(Cc2ccc(CO)cc2)C(=O)c2ccccc21,1.438700533
1575
+ O=C(COc1ccc2ccc(=O)oc2c1)Nc1cccc(COCc2ccco2)c1,1.329397879
1576
+ CCCCOc1ccc(C(=O)NCc2cc(C)on2)cc1,0.62324929
1577
+ CCn1cc(CN2CCC(c3nc(N(C)C)ncc3-c3ccc(OC)cc3)CC2)c(C)n1,1.73239376
1578
+ CCOC(=O)CNC(=O)c1ccc(O)cc1O,1.559188189
1579
+ CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1cnn(C)c1,0.742725131
1580
+ COc1ccc(NC(=O)CN2CCC(c3cc(-c4cnc(N)nc4)cc(C)n3)CC2)cc1,1.628286731
1581
+ O=S(=O)(c1ccccc1Cl)N1CCCc2cnc(N3CCOCC3)nc21,0.0
1582
+ OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,1.632693441
1583
+ Cc1ccc(C(=O)N(C)C)cc1NS(C)(=O)=O,1.701395269
1584
+ O=C(CCc1cc2ccccc2o1)N1CCN(c2cnccn2)CC1,1.744684063
1585
+ Cc1ccc(Cn2ccn(-c3ccc(F)c(F)c3)c(=O)c2=O)cc1,-0.455931956
1586
+ CNC(=O)c1ccc(-c2nnc(-c3cccc(C)c3)o2)cc1,-0.677780705
1587
+ COC(=O)N1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,1.770115295
1588
+ O=C(Nc1ccc2c(c1)OCCCO2)c1cnn(Cc2ccccc2)c1,1.217483944
1589
+ CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,1.553276046
1590
+ O=C(NCCN1CCC(O)(c2cccc(F)c2)CC1)c1cccc(F)c1,1.728353782
1591
+ N#Cc1ccc(OCCn2cccn2)cc1,1.600210306
1592
+ Nc1nccc2ccc(-c3cccc(F)c3)cc12,0.477121255
1593
+ O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,1.736396502
1594
+ Clc1ccc(-c2ccc(CNCC3CCCO3)o2)c(Cl)c1,1.483587297
1595
+ Cc1cc(C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)n1,0.59439255
1596
+ O=C(Nc1cccnc1)c1ccccc1Cc1ccccc1,1.848435455
1597
+ CC1(C)CN(C(=O)c2cncc(Br)c2)CCO1,1.920540717
1598
+ CC1(C(=O)O)CCN(Cc2ccccc2)CC1,1.652633068
1599
+ COCC1(c2nc(-c3ccncc3)nn2Cc2cccc(Cl)c2)CC1,1.447623098
1600
+ Cc1c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)oc2c(F)cccc12,1.042181595
1601
+ O=c1[nH]c2cnccc2n1Cc1ccccc1,1.497896743
1602
+ CN1CCN(Cc2noc(Cc3ccccc3)n2)c2ccccc21,1.149219113
1603
+ CC(C)(C)C(=O)N1CCC(Cc2ccc(-c3cccs3)cc2)(C(=O)N2CCCC2)CC1,1.361727836
1604
+ COc1ccc(CN(C)C(=O)Nc2ccccc2)cc1F,1.66133934
1605
+ Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12,1.372175286
1606
+ CCc1nnc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)o1,1.640978057
1607
+ O=C(O)c1c2ccccc2nn1Cc1ccccc1,1.570192561
1608
+ NC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2cccc(Cl)c2)CC1,1.922984816
1609
+ CN(Cc1cccc(C#N)c1)c1cnc2ccccc2n1,1.07371835
1610
+ CN(Cc1ccccc1Br)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1,1.841296887
1611
+ O=C(NCC(=O)N1CCN(C2CC2)CC1)c1ccccc1,1.794488047
1612
+ CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O,-0.004364805
1613
+ Cn1cc(NC(=O)c2ccc(OCC3CCOCC3)nc2)cn1,1.699490845
1614
+ CC(C)CN1C(=O)C(=O)N(Cc2ccccn2)C1=O,1.593618308
1615
+ CCONC(=O)c1cncn1-c1ccc(F)cc1,1.681693392
1616
+ COc1ccccc1NC(=O)CN1CCCN(c2nc(C)cs2)CC1,1.74390155
1617
+ COc1ccccc1-n1cc2c(c1-c1ccccc1Br)c(=O)n(C)c(=O)n2C,-0.091514981
1618
+ COc1cccc(-c2ocnc2C(=O)Nc2ccc(-c3ccc(C)o3)cc2)c1,-0.397940009
1619
+ CN(Cc1ccccn1)c1nc2ccccc2o1,1.577951128
1620
+ O=C(CN1CCc2ccccc21)N1CCNC1=O,1.439332694
1621
+ CC(=O)N1CCCN(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1,1.830267801
1622
+ Cc1ccc(-c2ccnc(N3C[C@@H](C)NC[C@@H]3C)n2)c(C)n1,1.413634997
1623
+ COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1,1.729974286
1624
+ COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1,-0.045757491
1625
+ COc1ccccc1-c1nc(-c2ccc(NC(C)=O)cc2)c(C)s1,-0.13667714
1626
+ Cc1cccc2sc(NC(=O)C(C)(C)C)nc12,1.354684554
1627
+ c1ccc2[nH]c(SCc3cn4ccccc4n3)nc2c1,1.651762447
1628
+ CCNC(=O)C1CN(c2cccc(C#N)n2)C1,1.632558515
1629
+ O=C(CSc1ncn[nH]1)N(C1CCCCC1)C1CCCCC1,1.552424846
1630
+ NC(=O)COc1ccccc1-c1ccccc1,1.59117595
1631
+ Cc1ccc(F)cc1NC(=O)c1cnc2onc(C(C)C)c2c1,1.627570664
1632
+ CCCc1nnc(NCc2cn3ccc(C)cc3n2)o1,1.341236623
1633
+ CCc1nc2ccccc2n1CC(=O)Nc1ncc(C)s1,1.691965103
1634
+ CCN(CC)C(=O)N1CCCN(C(=O)N(CC)CC)CC1,1.686546899
1635
+ O=C(NCc1ccccn1)c1ccc(F)cc1Cl,1.593286067
1636
+ N#C/C(=C\c1cnn(Cc2ccccc2)c1)c1nc2cc(Cl)ccc2c(=O)[nH]1,-0.769551079
1637
+ CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc(C#N)c3)C3CCN(CCC4CCCC4)CC3)cc21,0.267171728
1638
+ COc1ccccc1CNc1n[nH]c2nc([C@H]3CCCN(CC(=O)N4CCCC4)C3)ccc12,1.739176632
1639
+ Cn1cc(CCNc2cncc(Br)c2)cn1,1.606381365
1640
+ COc1ccc2cc(-c3[nH]c(-c4ccc(S(C)=O)cc4)nc3-c3ccncc3)ccc2c1,0.531478917
1641
+ Cc1nccc(-c2cccc(NCC(=O)N3CCCCCCC3)c2)n1,1.745387121
1642
+ COc1ccc(-c2ccc(CNc3ccc(CN4CCC(C)CC4)cc3)cc2)cc1,1.167317335
1643
+ Oc1ccc(-c2noc(C3CC3)n2)cc1,1.689752696
1644
+ CS(=O)(=O)NC1CCN(C(=O)NCCc2ccc(F)cc2)CC1,1.83193373
1645
+ CNC(=O)c1cc(C2CCN(C)CC2)ncn1,1.511883361
1646
+ Cc1cc(N(C)C)nc(N(C)Cc2csc(C)n2)n1,1.675319983
1647
+ CCOC(C)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,1.810568529
1648
+ Cc1nc(C2(NCc3cccc(C#N)c3)CCCC2)no1,1.677971753
1649
+ CN1C(=O)N(CC(=O)Nc2ccccc2-c2ccccc2)C(=O)C1(C)C,1.271609301
1650
+ Cc1ccc(-c2ccc(-c3nccn3CCCn3cnnc3)o2)cc1,1.566201719
1651
+ CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2c1=O,1.716587578
1652
+ COCCc1nc(-c2ccccc2-c2ccccc2)n(CCO)n1,1.421603927
1653
+ Cc1nc(N)c2c(C(F)(F)F)cc(C3CCN(C(=O)Cc4ccc(F)cc4)CC3)nc2n1,1.775537635
1654
+ CC(C)[C@H](Nc1ncc(Cl)cn1)C(=O)N1CCCC1,1.559068334
1655
+ O=C(NCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccco1,1.575649615
1656
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1659
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1660
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1661
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1662
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1663
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1664
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1666
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1667
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1668
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1669
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1670
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1671
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1672
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1673
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1674
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1675
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1676
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1677
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1678
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1679
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1680
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1681
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1682
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1683
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1685
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1686
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1687
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1688
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1689
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1690
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1694
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1695
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1696
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1697
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1698
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1699
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1703
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1704
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+ Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1,1.077985291
26
+ COCCNC(=O)c1ccnc(C2CCNCC2)c1,2.0
27
+ O=C1NCCN(C(=O)c2ccncc2)C1c1ccccc1Cl,1.868168158
28
+ Cc1cccnc1Nc1cccc(C2CCCN(CC(=O)Nc3nccs3)C2)n1,0.637289548
29
+ CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cnn(C)c2)CC1,1.146840934
30
+ CC1CN(C(=O)c2cccnc2N2CCOCC2)CC(c2ccccc2)O1,1.555686814
31
+ Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(Cl)cc3)sc2n1,-0.185752404
32
+ Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,1.364100521
33
+ CC(C)NCC(O)COc1cccc2ccccc12,1.347759218
34
+ C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1,-0.139063379
35
+ C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1,-0.208309351
deployment/deployment_4/train.csv ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ SMILES,y
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3
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4
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7
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9
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11
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14
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15
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16
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17
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18
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19
+ CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,1.241969612
20
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21
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22
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23
+ OCC1CCCCN1Cc1ccc(-c2ccccc2)cc1,1.394924244
24
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25
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26
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27
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28
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29
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30
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31
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32
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33
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34
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35
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36
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37
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38
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39
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40
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41
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42
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43
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44
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45
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46
+ Cc1ncc(CN2CCC(Nc3ccc4nnnn4n3)C(C)C2)s1,1.579154557
47
+ COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(O)c5cccc(OC)c5nc34)cc1)CC2,-1.292429824
48
+ CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,-0.504455662
49
+ Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,0.640978057
50
+ CC(=O)Nc1ccc(O)cc1,1.916985305
51
+ C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1,0.901294817
52
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53
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54
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55
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56
+ COc1ccccc1-c1cc(NC(=O)c2cccc(N3CCNC3=O)c2)[nH]n1,-0.742321425
57
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58
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59
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60
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61
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62
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63
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64
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65
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66
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67
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68
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69
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70
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71
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72
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73
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74
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75
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76
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77
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79
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80
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81
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82
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84
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86
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88
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89
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90
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91
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92
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93
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94
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98
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99
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100
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+ SMILES,y
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+ Cc1nn(C)c(C)c1C(=O)NCc1ccccc1,1.027920136
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+ CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,2.199853869
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+ COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(C)=O)C1)CC2,1.298044843
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+ CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,2.98227259
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+ CN1CCN(Cc2noc(Cc3ccccc3)n2)c2ccccc21,3.300817574
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+ COc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)ccc1OCC(N)=O,2.442962399
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+ O=C(O)c1cnc(/C=C/c2csc(-c3ccsc3)n2)s1,1.772820272
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+ Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O,1.027920136
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+ N#CCCN(C(=O)c1sccc1C#N)C12CC3CC(CC(C3)C1)C2,3.203705577
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+ O=C(NCCc1cnn[nH]1)C1Cc2ccccc2C1,1.027920136
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+ Cc1sc2nc(CN3CCCC3)nc(N)c2c1C,3.440757997
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+ Cc1occc1C(=O)NCC(=O)Nc1nc2cc(Cl)ccc2n1C,2.290499837
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+ O=C(NCc1ccc(O)cc1)Nc1ccncc1F,1.027920136
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+ Cc1cc(C)c2c(N(C)CCC(C)C)ncnc2n1,3.084600226
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+ Cc1nn(C)c(C)c1CNc1ccc(N2CCN(C)CC2)nc1,1.027920136
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+ O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O,2.583587381
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+ CCOc1cccc(-c2cccc(N)n2)c1,2.745395707
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+ Cc1cc(-c2nnc3ccc4ccccc4n23)n(C)n1,1.307816827
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+ CC(=O)c1cc(Br)cc(F)c1OCc1ccccn1,2.499662344
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+ Nc1nc(-c2ccccc2)nc2nc(C3CCCN(CC(=O)N4CCCC4)C3)ccc12,2.270546082
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+ Clc1ccc2c(Oc3cccnc3)ncnc2c1,1.671839052
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+ CCCc1cc(N2CCc3c(nc(C4CC4)n3C)C2)n2ncnc2n1,2.25299858
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+ CCc1nnc(Sc2nc3cc(C)nn3c3ccccc23)[nH]1,2.142401982
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+ Cc1oc(C)c(C(=O)NCC#Cc2ccccc2)c1C,3.121231127
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+ Cc1nn(C)c2ncc(CNc3ccon3)cc12,1.152869054
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+ Cc1cc(OCC(=O)N(C)C2CCCCCCC2)no1,3.345284314
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+ CC(C)(C)c1csc(Cn2ccnc2-c2ccccn2)n1,3.417478502
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+ COc1ccccc1C(=O)Nc1cccc(C#N)c1,1.908168566
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+ CCOc1cc(-c2nnc(NC(=O)c3cccc(C(F)(F)F)c3)o2)cc(OCC)c1OCC,1.242429196
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+ CCN1CCC(N(C)c2ncnc3c2cnn3C)CC1,1.567955163
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+ CSc1nccc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)n1,3.412580487
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+ COc1cc(NC(=O)c2ccc(F)cc2C)ncn1,1.690718691
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+ COc1ccc(Cl)cc1NC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1,3.026313815
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+ CCN1CCc2ncnc(N(C)Cc3ccc4c(c3)OCCO4)c2C1,2.65121112
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+ CC(C)Cc1ccccc1CNCc1ccc2[nH]cnc2c1,2.883857249
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+ CN1CCc2ncnc(N3CCCN(c4nccs4)CC3)c2C1,2.117619255
38
+ O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1,1.660476525
39
+ Cc1ccc(NC(=O)c2cc(F)cc(F)c2)nc1,2.454623847
40
+ COc1ccc(-c2cccc(C3CCCN(CC(=O)Nc4ccccn4)C3)n2)cc1,3.345796839
41
+ O=C(Nc1nc2ccccc2[nH]1)C1CCCCC1,2.277306592
42
+ COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1,2.410868299
43
+ CN(C)Cc1csc(-c2nccn2-c2ccc3c(c2)n(C)c(=O)n3C)c1,1.582188404
44
+ CC(=O)c1ccc2c(c1)CCN(CC1CCC3(CC1)OCCO3)CC2,2.359412361
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+ COCc1ncc(CN2CCC(Oc3cccc(C)c3)CC2)cn1,2.116352006
46
+ CNC(=O)c1cc(C2CCN(C)CC2)ncn1,1.027920136
47
+ CCCn1nccc1NC(=O)c1c(C)noc1C,1.027920136
48
+ CN(C)[C@@H]1CN(C(=O)COc2ccccc2)C[C@H]1O,1.245315216
49
+ CCn1nccc1CNc1ncccn1,1.027920136
50
+ CC(=O)N1CCN(Cc2nc(O)cc(C(F)(F)F)n2)C(C)(C)C1,1.027920136
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+ CSc1ccc(CN(CCO)C(=O)CCc2cccc(F)c2)cc1,3.400589963
52
+ CCN(CCOC)C(=O)Nc1ccc2occc(=O)c2c1,1.514640711
53
+ CC(=O)N1CCC(CCNc2ccc3ccc(F)cc3n2)CC1,2.421768401
54
+ CC(C)c1nccn1Cc1nc2ccccc2[nH]1,2.377286212
55
+ COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)cc1,2.037928236
56
+ Cc1cccc(OCCCNc2cc(Cn3c(C)nc4ccccc43)nc(N)n2)c1,3.311419856
57
+ COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,1.312748421
58
+ Cc1nc(CN2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)co1,2.311897896
59
+ O=C(Cc1cccs1)NCc1ccccc1F,2.122713802
60
+ CCc1ccccc1NC(=O)CCn1ccnc1-c1ccc2c(c1)OCO2,2.949836759
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+ Cc1nccc(-c2cccc(NCc3cc(C)on3)c2)n1,2.543854567
62
+ O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1CCC1,3.217774167
63
+ CCc1cc(NCc2cccc(OCCOC)c2)ncn1,2.169906505
64
+ CCC(C)(C)c1ccc(Oc2ccc(NC3=NN(c4ccccc4)C(=O)C3)cc2)cc1,1.23299611
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+ CSc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)cc1,2.78597368
66
+ Cc1ccc(-c2nnc(SCCn3cccn3)[nH]2)cc1,2.480632049
67
+ O=C1CN(C(=O)c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCN1,1.820017453
68
+ Cc1nn(-c2ccc(C(=O)O)cc2C#Cc2ccccc2)c(C)c1C,2.774355626
69
+ CCNC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccn1,1.849259672
70
+ Cc1nn(C)cc1CNc1nc(-c2cnccn2)nc2sc3c(c12)CCCC3,3.382335889
71
+ Cc1nnc(CN(C)CC(C)Oc2ccc(Cl)c(Cl)c2)n1C,3.158486128
72
+ COc1ccc(Cc2cccc(C3CCN(C(=O)C4CCCC4)CC3)n2)cc1,2.945827395
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+ Cc1ccc(-c2nc(NCc3ccco3)ncc2-c2cc(C)no2)cn1,2.691941269
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+ c1ccc(OCc2cc(CC3(NCc4cnc5ccccc5c4)COC3)no2)cc1,3.102772502
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+ O=C(O)CCn1c2ccccc2c2ccccc21,1.056218581
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+ O=C(CN1CCCC(c2cncc(-c3cccc(Cl)c3)n2)C1)N1CCCC1,3.034963171
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+ Cc1ccccc1S(=O)(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O,1.247703282
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+ N#Cc1ccc2ncnc(N[C@H]3CC[C@H](N4CCOCC4)CC3)c2c1,1.692291584
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+ Cc1ccc(NC(=O)c2ccn(C(C)C)n2)cc1N1C(=O)CCC1=O,1.283255987
80
+ C[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H](C)O1,3.278679765
81
+ c1ccc(-c2noc(C3CCNCC3)n2)nc1,1.027920136
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+ CNC(=O)c1sc2ncccc2c1[C@H]1CC[C@H](CNC(=O)CCc2ccccc2)CC1,3.164344229
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+ COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc4ncccc34)C2)cc1,2.786234503
84
+ CCC1(CC)NC(=O)N(CC(=O)N2CCOCC3(CCCC3)C2)C1=O,2.336153418
85
+ NC(=O)C1CCN(C(=O)CCc2ccc(Cl)cc2)CC1,2.131159751
86
+ O=C(Nc1ccc2c(c1)N(CC(F)F)C(=O)CS2)C1CC=CC1,2.591758923
87
+ COCCN(Cc1cccs1)Cc1cccc(C)c1O,3.322859097
88
+ CC1(CNC(=O)c2cncc(C3CCNCC3)n2)CCCO1,1.32842038
89
+ Cc1cc(CO)nc(N2CCCCC2)n1,2.053754341
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+ COC(=O)CCCNC(=O)CN1CCC(C(=O)c2ccc(C)cc2C)CC1,3.280152289
91
+ COc1ccc(CC(=O)Nc2ccc(F)nc2)cc1,1.883434294
92
+ CNc1nc(C2CCNCC2)nc2c1CN(C)CC2,1.464370301
93
+ CC(C)(C)OC(=O)NCc1ccc(C(=N)NC(=O)OCc2ccccc2)cc1,3.115318554
94
+ O=c1n(CCc2ccncc2)nnn1-c1ccccc1,1.814254257
95
+ CCn1cc(NC(=O)c2ccccc2C)cn1,1.027920136
96
+ CC(C)N(C[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1,2.921467453
97
+ O=C(CC1CCNCC1)NCCc1ccccc1F,1.341157437
98
+ CN(CCOCCOc1ccccc1-c1ccccc1)Cc1ccccc1.O=C(O)C(=O)O,3.182121219
99
+ CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,1.539841088
100
+ Cc1nn(CCNS(=O)(=O)N2CCOCC2)c(C)c1C,2.422458514
101
+ CN(CC(N)=O)Cc1cc2c(cc1Br)OCO2,2.511115652
102
+ Cc1noc(-c2ccc(NC(=O)Cc3ccccc3)cc2)n1,1.757008635
103
+ c1ccc(CN2CCn3nccc3C2)cc1,1.490843033
104
+ N#Cc1nc(-c2ccccc2)oc1NCc1ccccc1,3.393340533
105
+ COc1ccc(Cl)cc1-c1cccc(C(=O)NCCN2CCCC2=O)c1,2.942241269
106
+ O=C(NCCc1ccc(F)cc1)n1ccnc1,1.980276141
107
+ COc1ccc(C)cc1-n1ccc(C(=O)Nc2c3c(nn2C)CCC3)n1,2.406255667
108
+ Cc1cc(C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)n1,3.312518816
109
+ Cn1ncc2c(Oc3cccc(C(C)(C)C)c3)ncnc21,2.667123137
110
+ COc1ccc(Br)c(-c2nnc(N)o2)c1,1.772439068
111
+ Cc1cccn(Cc2cccc(F)c2)c1=O,1.857248042
112
+ Cn1cnnc1CNc1ccccc1C#N,1.027920136
113
+ CC(C)C[C@@H](CO)n1cc(-c2ccccc2Cn2cccn2)nn1,2.709698107
114
+ COc1ccc(OC)c(C(=O)/C=C/c2ccccc2)c1,3.293024491
115
+ COC[C@@H](O)Cn1c(C)nc2ccccc21,1.027920136
116
+ Cc1ccc2c(C(=O)N(C)C)cc(-c3cnc(C(C)C)nc3)nc2c1C,2.921989596
117
+ O=C(CSc1nnc(-c2cccs2)[nH]1)N1CCCCCC1,2.567835354
118
+ CC(C)c1nc(CCn2ccnc2-c2ccoc2)cs1,3.333990256
119
+ COc1ccc2nc(C)nc(NCc3ncc(C)o3)c2c1,2.471197799
120
+ CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1,1.027920136
121
+ C#Cc1cccc(N(CCC(=O)NC(N)=O)Cc2cccs2)c1,3.030717892
122
+ Cc1cccc(NC(=O)c2noc3c2CCCC3)n1,3.029332228
123
+ O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1,2.390097489
124
+ CC(C)N(C)S(=O)(=O)N1CCC(CNC(=O)CCCn2cccn2)CC1,2.455434186
125
+ CN(C(=O)[C@@H](N)Cc1ccccc1)c1ccccc1,2.593793186
126
+ Cc1ncc(CN2CCC(Nc3ccc4nnnn4n3)C(C)C2)s1,2.088001348
127
+ CN(CCN1CCOC1=O)C(=O)c1cc2cc(Br)ccc2o1,2.031275125
128
+ CCOCC(=O)N1CCC2(CCc3ccccc3O2)CC1,2.912676313
129
+ c1ccc(-c2n[nH]c(C3CCN(c4ccccn4)CC3)n2)cc1,2.64325325
130
+ Cc1ccc(-c2cn(CC3CCN(Cc4c[nH]c(C)n4)CC3)nn2)cc1,1.510451171
131
+ CCOC(=S)SCC(=O)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1,3.144022817
132
+ NC(=O)c1csc(CN2CCc3cc(F)ccc3C2)c1,2.400698554
133
+ COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C(=O)C2,2.566113271
134
+ Cc1nc(Cn2nnnc2C(C)(C)C)nc2ccccc12,2.859732568
135
+ O=C(Nc1nccs1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1,2.697221494
136
+ CSc1cnc(N2CCCN(c3ncc(SC)cn3)CC2)nc1,3.267068424
137
+ CCN(CC)Cc1cccc(/C=C/c2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1,2.71229522
138
+ CC(=O)N1CCN([C@H]2CCN(C(=O)c3cc4cc(C)ccc4o3)CC[C@@H]2O)CC1,2.18355738
139
+ COc1ccc(CN[C@@H]2CCC[C@H]2Cc2cc(C)no2)cc1OC,3.04908306
140
+ Cc1cccnc1NC(=O)CCc1ccc(F)cc1,2.882886394
141
+ CCn1ncc(-c2cc(C(F)F)nc(NCCCOC)n2)c1C,2.614855049
142
+ c1ccc(-c2nsc(N3CCCN(c4nccs4)CC3)n2)cc1,3.16770153
143
+ COc1cccc(NC(=O)CNc2cccc(-c3ccnc(C)n3)c2)c1,2.398681151
144
+ C#CCN1CCC(c2nc(Cc3noc(C)n3)no2)CC1,1.10710817
145
+ COC(C)(C)CCNC(=O)CC1CC(C)(C)NC(C)(C)C1,1.613471827
146
+ Cc1nc(NCc2ccc(F)c(Cl)c2)n(C)n1,1.551913324
147
+ Cc1nc(Cl)cc(Nc2cnn(C(C)(C)C)c2)n1,1.329967073
148
+ Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)OC1CCCCC1,2.812344392
149
+ Cc1cnc(-c2nc(NCc3cccnc3)ncc2-c2cc(C)no2)cn1,2.417443459
150
+ Cc1nc([C@H]2CC[C@H](CNC(=O)CN3CCC(c4ccccc4)CC3)CC2)ccc1C(N)=O,2.590620063
151
+ Cc1ccc(C(=O)NCCc2ccc(F)cc2)o1,2.146078399
152
+ C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,3.2433
153
+ O=c1[nH]c2ccccc2n1C1CCN(Cc2nc(-c3cccs3)no2)CC1,2.368668004
154
+ CC(C)CCN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C,1.998734361
155
+ CCOC(=O)c1cccnc1-c1cccc2ccnn12,1.903442708
156
+ CC(C)c1nnc(NCc2ccn(C)c2)o1,1.799926107
157
+ Cc1ccnc(-n2nccc2NC(=O)N2CCCN(C)CC2)c1,2.229090267
158
+ O=C(NCC1CCC2(CC1)OCCO2)c1[nH]nc2c1CCCC2,3.104764944
159
+ CNC(=O)c1cccc(Oc2ncnc3c2CN(C)CC3)c1,1.027920136
160
+ C#CCNC(=O)N(Cc1ccccc1F)C1CCOCC1,1.549799964
161
+ Cn1cnnc1CCn1ccnc1-c1cc2ccccc2s1,1.403240665
162
+ Cc1ccc(-c2ccnc(N3C[C@@H](C)NC[C@@H]3C)n2)c(C)n1,1.895974732
163
+ Fc1ccc(-n2nc(C3CCOCC3)nc2-c2cn[nH]c2)c(F)c1,1.79698346
164
+ NC(=O)COc1ccccc1-c1ccccc1,1.878757262
165
+ O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1Cl,3.218672284
166
+ Cc1nc2cc(-c3nccn3C)nn2c(NCCCN(C)C)c1C,2.778638834
167
+ NCc1cccnc1OCc1ccccc1,2.873106018
168
+ Cc1ccc(C)c(-n2c(S)nnc2-c2ccc(O)cc2)c1,2.214541855
169
+ CC(C)C(=O)Nc1ccc2cnn(C(C)C)c2c1,1.746696459
170
+ CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12,2.26011911
171
+ N#CCCN(c1ncnc2sccc12)C1CC1,2.364156856
172
+ Cc1nc(CNC(=O)c2ccc(F)c(C)c2)no1,1.027920136
173
+ COc1ccc(-c2ccc(Cn3nc(C)cc3C)cn2)cc1,2.406013599
174
+ c1ccc(-c2n[nH]c(C3CCN(c4cnc5ccccc5n4)CC3)n2)cc1,2.056577102
175
+ CNCc1cc(NC)nc(C2CCCN2C(=O)C(C)(C)c2ccc(C)cc2)n1,2.184384762
176
+ COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,2.2125152
177
+ COc1cccc(C)c1C(=O)N(C)Cc1ncc[nH]1,2.628094532
178
+ Cc1ccnc(-n2nccc2NC(=O)NC2(C)CCC2)c1,2.969096132
179
+ CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21,2.048927103
180
+ O=C(NCC(=O)N1CCN(C2CC2)CC1)c1ccccc1,1.027920136
181
+ Cc1nc(-c2cccc(-c3ccc(C(=O)NC[C@@H]4CCCN4)cc3)c2)no1,1.479258507
182
+ Nc1cnc(Cc2ccc(F)cc2)nc1,1.188619167
183
+ Cc1cccc(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)c1C,2.756593513
184
+ O=C(O)c1ccccc1COc1cccc2cccnc12,1.093211492
185
+ Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,2.320665467
186
+ c1cnc(N2CC(c3nc4ccccc4[nH]3)C2)nc1,1.525446506
187
+ O=C1Nc2ccccc2O[C@H]2C[C@@H]1N(Cc1cccnc1)C2,2.448468243
188
+ Cc1csc(CN(C)c2ccnc(N(C)C)n2)n1,2.737356467
189
+ O=C(c1ccc(-c2ccncc2)cc1)N1CCC(F)(F)CC1,1.635664665
190
+ N#Cc1ccccc1N1CCC(N)CC1,3.345034986
191
+ c1cnc(NCc2cccc(-c3cccnc3)c2)nc1,2.169342269
192
+ CNC(=O)C1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1,1.05095946
193
+ CN(CCSc1ccc2nnnn2n1)Cc1ccccc1,1.027920136
194
+ FC(F)(F)COc1ccc(CN2CCc3c(cnn3-c3ccccc3)C2)nn1,1.899004751
195
+ CCNc1ccnc(-c2cccc(C(=O)NCCCc3cnn(C)c3)c2)n1,2.80180283
196
+ O=C(c1ccc(F)cc1)N1CCN(CC(=O)N2CCCC2=O)CC1,1.14928071
197
+ Cc1cc(F)ccc1CC(=O)N[C@@H]1CCOC[C@H]1OCCO,1.027920136
198
+ Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1,1.027920136
199
+ NC(=O)c1ccc(Oc2ccc(C(=O)N3CCCCCC3)cc2)cc1,1.915410389
200
+ COc1ccc(CCC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,2.938167844
201
+ O=c1n(CCn2ccnc2)nnn1-c1cccs1,1.745168514
202
+ Cn1ccnc1C1CCN(C(=O)COCc2nc3cc(F)ccc3[nH]2)CC1,1.788860992
203
+ Cc1cccc(N2CCN(C(=O)c3cncnc3C(C)C)CC2)c1,3.174717296
204
+ COCCc1noc(CN(C)C(=O)c2ccc3c(c2)CCC3)n1,2.419673283
205
+ Cc1cccc(N2CCN(CCCCNC(=O)c3c(F)cccc3F)CC2)c1,2.707985538
206
+ O=C(Nc1ccn(Cc2ccccn2)n1)c1c(F)cccc1I,2.120439016
207
+ CN(CCCC1CCCC1)Cc1cc(=O)[nH]c(=O)[nH]1,2.217210121
208
+ CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@H]1O,3.303912592
209
+ O=c1[nH]c2ccccc2n1C1CCN(Cc2coc(-c3cccs3)n2)CC1,2.677144128
210
+ Cc1c(C(=O)NCC2CCSCC2)nnn1-c1cccc2cnccc12,3.247574367
211
+ Nc1ccc2c(c1)ncn2CCc1ccccc1,1.449046204
212
+ CCCNC(=O)C1(NCc2csnn2)CCCCC1,2.180630442
213
+ NC(=O)c1cccc(Cn2cnc3c(oc4ccccc43)c2=O)c1,1.278639298
214
+ CC(C)(C)c1csc(CCNC(=O)N2CCSCC2)n1,2.980318405
215
+ Nc1nnc(SCCSC2CCCCC2)n1C1CC1,2.76529593
216
+ CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,2.771252261
217
+ O=C(NCc1ccc(F)cc1)c1ccccn1,1.3250228
218
+ COc1cc(-c2ccc(Cn3nc(C)cc3C)cn2)cc(OC)c1OC,2.537741041
219
+ N#Cc1cccc(CN2CCC=C(CNC(=O)c3cccs3)C2)c1,2.645033982
220
+ Nc1ccccc1-c1nc(C2CC2)no1,2.877153568
221
+ CN1CCc2nc(NC(=O)c3cncn3-c3ccccc3)sc2C1,1.803368336
222
+ Cc1ccc(C(=O)O)cc1NS(=O)(=O)c1csc(C(=O)Nc2ccccc2)c1,1.027920136
223
+ Cc1ccc2[nH]c(CNC(=O)c3cc(C(F)F)nn3C)nc2c1C,2.269449897
224
+ CC(=O)c1ccc(OCCCCN2CCCC2)cc1,2.656148052
225
+ COc1ccccc1C(=O)Nc1cccc(-c2ccnc(C)n2)c1,2.221990307
226
+ Cc1sc2ncn(Cc3c(F)cccc3Cl)c(=O)c2c1C,2.879027029
227
+ Cc1cncc(C2CCN(Cc3cnccn3)CC2)n1,1.782415288
228
+ Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1,1.610351364
229
+ Cc1cc(Nc2cnccn2)cc(C2CCCN(CC(=O)N3CCCC3)C2)n1,1.994000227
230
+ N#Cc1ccccc1NC(=O)CCc1ccccc1,2.658640906
231
+ Cn1cc(NC(=O)c2ccc(OCC3CCOCC3)nc2)cn1,1.614781248
232
+ Cc1cc(CN(C)Cc2cscn2)no1,1.397000918
233
+ Cn1cc(-c2nc(C(=O)Nc3ccc4c(c3)OCCCO4)cs2)cn1,2.354891768
234
+ CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,2.376374361
235
+ N#Cc1ccccc1OCc1csc(-c2ncccn2)n1,2.07612685
236
+ Cc1cc(N2CCC(C(=O)NC3CCCCC3)CC2)nc(-c2ccncc2)n1,2.285721545
237
+ Cc1cc(NC(=O)c2cc(F)cc(F)c2)sn1,1.888404168
238
+ Cc1ccsc1CN(C)C(=O)[C@@H]1CCCN1C(=O)NC(C)C,2.550428939
239
+ Cc1ccccc1C(=O)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O,2.967809036
240
+ COc1ccccc1CNC(=O)C(C)N1CCCN(c2ccccc2C#N)CC1,3.604436451
241
+ CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O,1.027920136
242
+ O=C(CCC1CCOCC1)Nc1ccc(C(=O)O)cc1,1.027920136
243
+ COc1cc2nc(-c3ccc(N4CCN(C)CC4)cc3)nc(NCCN3CCOCC3)c2cc1OC,1.958776856
244
+ O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,2.781178565
245
+ Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,1.637629802
246
+ O=C(Nc1ccccn1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O,2.89828573
247
+ O=C1CN(c2ccc(Nc3nccc(C(F)(F)F)n3)cn2)CCN1,1.387407625
248
+ COc1ccc(OCC(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1,3.525185185
249
+ Cc1cccc(C)c1OCC(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O,2.189970103
250
+ Oc1cccc(CN2CCN(c3ncc(Br)cn3)CC2)c1,2.480900497
251
+ CC(C)C[C@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@@H](O)C(=O)NO,2.776868188
252
+ O=C(Nc1c(F)cccc1Oc1ccccc1)c1cnccn1,3.035037696
253
+ CCc1cc(NS(C)(=O)=O)n(C)n1,1.027920136
254
+ O[C@@H]1C[C@@H](c2nc(-c3cccnc3)no2)N(CCCc2ccccc2)C1,3.279585506
255
+ Cc1nc2ccccn2c1CC(=O)NCCCSc1ccccc1,3.101632301
256
+ Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C)ccc43)CC2)cc1,3.179797018
257
+ COCC(=O)N1CC[C@H](c2nnc(-c3ccc(C)cc3)o2)C1,1.027920136
258
+ O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1,1.23299611
259
+ CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,1.17350677
260
+ CC1CCN(CCNC(=O)c2ccncc2)CC1,2.690079071
261
+ O=C(C1CCCCC1)N1CCC[C@H]1Cn1nnc(-c2cccs2)n1,3.709121835
262
+ CC(=O)N1CCN(C(=O)[C@H]2CCCCN2C(=O)OC(C)(C)C)CC1,1.027920136
263
+ CC(=O)N1c2ccc(S(=O)(=O)Nc3cccc(-c4cnco4)c3)cc2CC1C,2.438528109
264
+ C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,2.322653372
265
+ Cc1cccc(NC(=O)c2cccnc2N2CCCCC2)n1,3.221679168
266
+ CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O,2.165499544
267
+ Cc1ccc(OCC(=O)Nc2ccncc2)c(C)c1,2.705552413
268
+ O=c1[nH]c2ccccc2n1C1CCN(CCc2ccncc2)CC1,2.504750787
269
+ CN(CCN(C)C1CCCC1)C(=O)c1ccc(-c2nc[nH]n2)cc1,1.293030906
270
+ O=C1NCCN(C(=O)c2ccc3nccn3c2)C1c1ccccc1C(F)(F)F,1.573811169
271
+ CC(C)(CNc1cnn(CCO)c1)c1ccccc1,2.510217826
272
+ CCC(=O)N1CCCC(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2C)C1,3.17909284
273
+ Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,1.254523909
274
+ O=C(c1ccc(Cl)cc1)N1CCC(c2nnc3n2CCCC3)CC1,1.027920136
275
+ O=C(Nc1nc2c(s1)COc1ccccc1-2)c1cnc(Cl)c(Cl)c1,2.445191505
276
+ CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,1.249442961
277
+ Clc1ccccc1CNCc1ccc2c(c1)OCCO2,3.337312075
278
+ Cc1ccc(Cl)c(OC[C@@]2(O)CN(C3CCCC3)CC[C@@H]2O)c1,3.352061478
279
+ CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1,2.514890272
280
+ Cn1nc(C2CC2)c2[nH]c(-c3cccc(CN4CCOCC4)c3)nc21,2.38811364
281
+ C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,2.027019174
282
+ CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1,1.629093448
283
+ CCOC(=O)c1ccc(NC(=O)Cn2cnc3ccccc32)cc1,2.716877733
284
+ CCCCN1CCN(C(=O)c2cccc(-c3ccc(CO)cc3)c2)CC1,2.430244417
285
+ Cc1cccc(C(=O)NCC#Cc2ccccc2)n1,2.745873128
286
+ CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O,2.484587375
287
+ O=C1NC2(CCCCC2)C(=O)N1Cc1csc(-c2ccccc2)n1,2.935432694
288
+ CCC(CC)N1CC[C@H](O)[C@@](O)(COc2cc(C)ccc2Cl)C1,3.667870235
289
+ N#Cc1cc(F)ccc1Cn1ccnc1-c1ccccn1,2.617562252
290
+ Cc1ccc(NC(=O)c2cccc3cccnc23)cc1,2.379945155
291
+ CN1CCCn2c1cc(OCc1cc(F)c(Oc3ccc(C(F)(F)F)nc3)c(F)c1)nc2=O,2.100267129
292
+ Cc1c[nH]c(C(=O)NCC2(N3CCCCC3)CCCC2)n1,2.281137949
293
+ Cc1nnc2ncc(-c3cccc4ccnn34)cn12,1.598910824
294
+ CCOCCC(=O)N1CCC2(CCCN(C)CC2)CC1,1.485210191
295
+ CCc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1,1.539414867
296
+ O=c1n(Cc2ccncc2)nc2n1-c1cc(Cl)ccc1C1=NCCN12,2.156040056
297
+ Cc1ccc2oc([C@H]3CCN(Cc4cccs4)C3)nc2c1,3.301915487
298
+ COc1ccc2nc3c(cc2c1)CNCCO3,1.9159114
299
+ C[C@@H](NC(=O)N1CCC2(CCN(C)CC2)C1)c1ccc(F)cc1,1.027920136
300
+ Cc1ccc2nc(C)c(C(=O)N3CCC(C(=O)Nc4ccncc4)CC3)cc2c1,1.844868424
301
+ O=C(CCCCCCC(=O)Nc1ccccc1)NO,1.437417582
302
+ CC(C)c1ccc2c(c1)[C@H](NC(=O)Cn1ccnn1)CCC2,2.473101408
303
+ COCC1(c2nc(-c3ccncc3)nn2Cc2cccc(Cl)c2)CC1,3.153666112
304
+ CSCC[C@@H](CO)n1ccnc1-c1oc2ccccc2c1C,3.301043893
305
+ CCc1noc(-c2ccc(C)c(N)c2)n1,2.292397859
306
+ CN(C)c1cccc(C2CCN(c3ncccn3)CC2)n1,3.351413426
307
+ CC(C)CN1CC[C@H](c2nc3ccc(C#N)cc3[nH]2)C1,1.882735088
308
+ CN1CCC(CNC(=O)c2ncoc2-c2ccc(F)cc2)CC1,1.699941736
309
+ CN(C)c1cncc(-c2ccc(S(=O)(=O)N(C)C)cc2)n1,3.385993749
310
+ Cc1cc(Nc2ccccn2)cc(C2CCCN(CC(=O)Nc3ncc(C)s3)C2)n1,2.980412007
311
+ Cc1ccc(-n2cc[nH]c(=O)c2=O)cc1,1.027920136
312
+ Cc1ccc(C(=O)NC[C@H]2Cn3ccnc3CO2)cc1,1.027920136
313
+ CC1(c2nnc(-c3cc(-c4ccccc4)n[nH]3)o2)CCOCC1,2.252770531
314
+ COc1ccc(Cc2nnn[nH]2)cc1F,1.027920136
315
+ N#Cc1cccc(NCc2ccc(-c3cccnc3)o2)c1,2.619600407
316
+ Cc1c(Cl)cccc1NC(=O)C(C)N1CCCN(c2nccs2)CC1,3.642941685
317
+ CC(=O)N1CCc2c(sc(NC(=O)C(C)C)c2-c2nc3ccccc3s2)C1,2.357718578
318
+ Cc1cccc(C)c1OCC(=O)N(C)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O,2.017751002
319
+ CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(C)(C)C1,2.820328904
320
+ O=C(Nn1cnc2ccccc21)c1c2c(nc3ccccc13)CCC2,1.027920136
321
+ COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1,3.159346381
322
+ CC(C)c1csc(NC(=O)C2CCN(c3ncccn3)CC2)n1,2.427534794
323
+ O=C(NCc1cccc(F)c1)c1[nH]nnc1-c1ccccc1,1.241397042
324
+ CC(=O)NCc1ncc(-c2ccccc2C(=O)O)cn1,1.027920136
325
+ Cc1nc(Cc2ccccc2)sc1C(=O)Nc1cccc(-c2ccn[nH]2)c1,2.608807271
326
+ O=c1cc2c(n[nH]1)-c1cnc(N3CCCC3)nc1CC2,2.012630569
327
+ CC(C)(C)CCCNC(=O)N1CCN(Cc2ccon2)CC1,2.794642079
328
+ COCC(=O)Nc1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1,1.94899457
329
+ Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1,1.6658623
330
+ COc1ccc2nc(NCc3cnn(C)c3)ccc2c1,1.947551348
331
+ O=C(CSC1CCCC1)N1CCC(Cn2cccn2)CC1,2.873401407
332
+ CC(C)CNc1nnc(SCc2ccncc2)s1,2.800070653
333
+ Cc1cc(NC(=O)c2cccs2)no1,2.899488912
334
+ CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,2.177972019
335
+ Cc1nccn1-c1ccc(F)cc1CNC(=O)C(C)C,1.757069426
336
+ COc1ccc(C)nc1-c1ccc(OC)c(OC)c1OC,2.554897217
337
+ Cc1nn(Cc2cccc(Br)c2)c(C)c1C(=O)O,1.027920136
338
+ O=C(c1ccc2[nH]ccc2c1)N1CCCC(c2cccc(-c3ccc(F)cc3)n2)C1,2.756505268
339
+ CNc1nc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C(F)(F)F,1.784560239
340
+ CCCc1nnc2sc(-c3cc(C(C)C)nn3C)nn12,2.772900136
341
+ CN(C)c1cc(CNc2ccc(C#N)cn2)ccn1,1.975257136
342
+ O=C(c1noc2c1CCCC2)N1CCN(c2ncccn2)CC1,3.464581643
343
+ COc1ccccc1/C=C/CN1C[C@H]2CCCN2C[C@@H]1C,3.161578509
344
+ CNc1nc(-c2cc(OC)cc(OC)c2)ncc1F,2.07021155
345
+ COc1cc(OC)c(OC)cc1CNC(C)(C)C,2.042862847
346
+ Cc1noc(NCc2cccc(-c3cccnc3)c2)n1,2.194960894
347
+ CC(C)OCCS(=O)(=O)N1CCc2ccccc2CC1,3.496730851
348
+ Cc1cccnc1NC(=O)Cc1coc2c(C)c(C)ccc12,3.634550721
349
+ COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CNCC[C@H]3O[C@@H]21,1.711992713
350
+ Cc1cccn(Cc2cccc(C#N)c2)c1=O,1.459844642
351
+ CCNC(=O)c1ccc(CS(C)(=O)=O)cc1,1.314920056
352
+ CS(=O)(=O)NCCN1CCc2c(Cl)cc(Cl)cc2C1,2.601777608
353
+ Cc1nn(C)c2sc(C(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)cc12,1.027920136
354
+ O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,1.956370158
355
+ O=C1CCCN1C(=O)COc1cccc(-c2nnco2)c1,1.43858981
356
+ COCc1nc(-c2cc(F)ccc2F)c(C)s1,2.628320459
357
+ Fc1ccc2[nH]c(CO[C@H]3CN(Cc4ccccc4)C[C@H]3F)nc2c1,2.987411064
358
+ Cc1oc(C)c(C(=O)N2CCNC(=O)C2)c1Br,1.027920136
359
+ Cc1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)cc(C(C)C)n1,3.348896114
360
+ O=C(Nc1cccc2ncccc12)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1,2.843579701
361
+ O=C(NCCNc1ncccc1C(F)(F)F)c1cnc2ccccn2c1=O,2.767166259
362
+ CCc1ccccc1S(=O)(=O)NCCc1cn[nH]c1,2.726353865
363
+ N#CCN(C(=O)c1cn(-c2ccc(Br)cc2)cn1)C1CC1,1.758025755
364
+ C=CCNC1=C2C[C@@H](C)C[C@@H](OC)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,3.005442641
365
+ Cc1nc(C2CCN(c3ccc(F)cc3C#N)CC2)no1,2.72156909
366
+ CC1=C(Br)CN(CCc2nc3ccccc3c(=O)[nH]2)CC1,3.311621646
367
+ CCN(C(=O)CN1CCNC(=O)C1)c1ccc(F)cc1,1.027920136
368
+ COc1nn(C)cc1C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,1.848847759
369
+ CCCc1cc(C(=O)Nc2ccc(-c3nnc(C)[nH]3)cc2)no1,2.462724345
370
+ CCC(=O)NCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12,1.904785849
371
+ Cc1ccc2oc([C@H]3CCN(Cc4ccc(C#N)cc4)C3)nc2c1,2.544928336
372
+ O=C(c1ccccc1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,2.647924522
373
+ CN1C(=O)c2ccc(C(=O)N(CC3CCCCC3)C3CC3)cc2C1=O,3.414878461
374
+ O=C(c1ccccc1F)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O,3.094085578
375
+ O=c1[nH]c2ccccc2n1C1CCN(c2ncnc3sccc23)CC1,2.530508335
376
+ CC#CCCNC(=O)c1cccnc1C,1.333245699
377
+ Oc1c(C(c2ccc(F)cc2)N2CCCCC2)ccc2cccnc12,2.581841835
378
+ Nc1nc(N)c2c(Cl)c(Br)ccc2n1,1.927796235
379
+ CC(C)c1ccc2occ(CC(=O)O)c2c1,1.027920136
380
+ CN(CC1CCCC1)C(=O)Nc1ccccc1N1CCOC1=O,2.73292906
381
+ O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccc3ccccc3c2O)CC1,2.220212725
382
+ O=C(c1ccccn1)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,3.113778957
383
+ CNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(Cc2ccc(F)cc2)C1,2.878798599
384
+ c1csc(-c2csc3nc(CN4CCOCC4)nc(N4CCc5[nH]ncc5C4)c23)c1,3.118970006
385
+ O=C(CN1CCOC(c2ccc(F)cc2)C1)Nc1ccccc1OC(F)F,2.753110976
386
+ COc1ccc(F)cc1-c1ccc(-c2nnco2)cc1,2.521983611
387
+ O=C(Nc1nnc2n1CCCC2)c1cscn1,1.027920136
388
+ CCc1ccccc1NC(=O)c1cc(C)nc2onc(C)c12,1.724873637
389
+ Cc1ccnc(Oc2cc(N)ccc2C)c1,2.362325995
390
+ Cc1cc(N2CCCC2)nc(C2CCCN(C)C2)n1,2.519927699
391
+ CCN(C(=O)N1CCC(CC(=O)N2CCN(C)CC2)CC1)C(C)C,1.737653736
392
+ CN(Cc1cccc(C#N)c1)c1cnc2ccccc2n1,2.678327138
393
+ Cn1ccc(C(=O)N2CCCC(c3cccc(-c4cccc(Cl)c4)n3)C2)n1,2.825639642
394
+ C[C@H]1CN2C[C@H](O)C[C@@H]2CN1Cc1cccc2ccccc12,3.280922392
395
+ CO[C@@H]1CC[C@@H](N(C)C(=O)COc2c(C)cccc2C)[C@H]1O,2.209780336
396
+ O=c1[nH]c2ccccc2n1C1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1,3.038644002
397
+ Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3CCCCC3)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12,1.027920136
398
+ CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,2.338270185
399
+ O=C(NCCN1CCC(c2ccccc2)CC1)c1ccc2ncsc2c1,2.034443953
400
+ CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1,1.230448921
401
+ C/C=C/CC(=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1,2.887008186
402
+ Cc1nc2cc(-c3nccn3C)nn2c(NCc2cccnc2)c1C,2.578647231
403
+ CCN(Cc1nc(C)no1)C(=O)c1cc(C)c(C)n(C)c1=O,1.027920136
404
+ CN(C)[C@@H]1CN(C(=O)CCn2cnc3ccccc32)C[C@H]1O,1.487166667
405
+ O=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)N1CCC1,1.422409257
406
+ Cc1nc(C)c(CNc2ncnn2C)s1,1.352143912
407
+ CCN(Cc1ccccc1)C(=O)c1ccc(O)cc1O,2.860846881
408
+ CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(F)cc1,3.0467651
409
+ CCCNC(=O)C1(NCc2cncnc2)CCCCC1,2.104049865
410
+ CCc1c(N)cnn1-c1ccccc1C,2.217907504
411
+ CO[C@H]1COCCN(C(=O)c2cccnc2)C1,1.027920136
412
+ CN(C)Cc1ccnc(NC(=O)c2ccsc2)c1,2.598863795
413
+ Cc1ccc(C)c(OCCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1,3.810497451
414
+ O=S(=O)(NCCC(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1,3.969621762
415
+ COc1cc2c(cc1OC)CN(C(=O)C1CCCN(C(=O)OC(C)(C)C)C1)CC2,2.808478357
416
+ CNC(=O)CN(C)c1cccc(F)c1C#N,1.181957861
417
+ CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccncc3)C2)cc1,2.553197076
418
+ CC(=O)N1CCC(c2ccccn2)CC1,1.027920136
419
+ Cc1cccc(NC(=O)CN(C)Cc2nc3ccc(Cl)cc3c(=O)[nH]2)c1C,3.102586334
420
+ CC(=O)N1CCN(c2ncc(-c3cc(C)no3)c([C@H]3CCCO3)n2)CC1,1.35987341
421
+ COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1,2.709212277
422
+ O=C(NC1CCCCCC1)c1ccc(-c2cnco2)cc1,1.956379761
423
+ COc1cc(CN2C[C@H]3CCc4c(nc(C)[nH]c4=O)[C@H]3C2)cc(OC)c1OC,1.027920136
424
+ CCc1nc2ccccc2n1CC(=O)Nc1cnc2ccccc2c1,2.274342616
425
+ COc1ccc(-c2csc3ncnc(Oc4ccc(C)nc4)c23)cc1,2.504792896
426
+ Cc1csc(Nc2ccc(C#N)cc2)n1,2.79255697
427
+ Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1,1.788882177
428
+ Cc1ccccc1-c1cc(N)n(Cc2ccccc2)n1,2.480241284
429
+ COc1ccc2cc(-c3[nH]c(-c4ccc(S(C)=O)cc4)nc3-c3ccncc3)ccc2c1,2.082534053
430
+ CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cc(C)ccc2-n2cccc23)cc1OCC,2.980428817
431
+ COCCNC(=O)c1nnc2n(c1=O)CCN2c1ccccc1,1.027920136
432
+ Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1,3.490840789
433
+ Cc1ccc(NC(=O)OC(C)(C)C)c2c1N(C(=O)[C@H]1CCCO1)CCC2,2.575941431
434
+ Cc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1,2.356763722
435
+ COC(=O)N1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1,3.685872813
436
+ O=C1NC2(CCC2)C(=O)N1Cc1ccon1,1.027920136
437
+ Clc1ccc(CSc2nc(-c3ccccc3)cs2)cn1,3.354011769
438
+ NC(=O)COc1ncnc2ccccc12,1.027920136
439
+ CC(C)c1nc(NCc2cccnc2)n(C)n1,1.027920136
440
+ Cc1cnc(CNCc2cccc3c2OCO3)s1,2.310266241
441
+ Nc1ncc(-c2cc(C3C4CN(C5COC5)CC43)n(CC3CC3)n2)cc1C(F)(F)F,1.861122024
442
+ O=C(N[C@H](CO)CC1CCCCC1)c1cccc(-c2cnccn2)c1,3.629710646
443
+ CC(=O)NCc1cc2n(n1)CCN(C1Cc3ccccc3C1)C2,1.027920136
444
+ COc1ccccc1-c1nnc([C@H]2CCN(Cc3ccccc3C)C2)o1,3.503921088
445
+ Cc1ncc(C)n2nc([C@@H]3C[C@H]3c3nc4c5cccnc5ccn4c3C)nc12,1.914433075
446
+ Cc1nc(O)c(Cl)c(N(C)CC2CCN(C)CC2)n1,1.027920136
447
+ O=C(CCc1cnn(-c2ccccc2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,3.576211388
448
+ Cn1cc(CCNC(=O)N2CCc3sccc3C2)cn1,1.834827466
449
+ COc1cccc(CC(=O)Nc2ccc3nc(C)sc3c2)c1,2.533486077
450
+ Cc1cccc(Oc2ncccc2N)c1C,2.488247451
451
+ CC(=O)n1c(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc2ccccc21,2.158657953
452
+ CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(Cc3ccccc3)CN2)cc1,1.027920136
453
+ CNCc1cc(N(C)C)nc(C2CCCN2C(=O)COC)n1,1.027920136
454
+ Cn1ccc(CN2CCC(c3cnccn3)CC2)n1,1.428167203
455
+ CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1,2.376649942
456
+ CC(C(=O)Nc1ccc(C(N)=O)cc1)N1CCCC(c2nc3ccccc3o2)C1,3.338218563
457
+ Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1,1.921967246
458
+ COc1ccc(C2(NCc3cccc4ncccc34)CC2)cc1,3.12682501
459
+ O=C(Nc1cnc2ccccc2n1)c1ccncc1,2.103451355
460
+ Cc1cc(N(C)CC(C)(C)O)ncc1Br,2.986764123
461
+ O=C(CCc1ccc(-c2ccccc2)o1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,3.246697956
462
+ C=C(C)COc1ccc(C(=O)NCCc2cn3ccccc3n2)cc1,3.339503514
463
+ CCCc1cnc(C)nc1N(C)CCC(C)(C)O,2.190014968
464
+ Cc1nc(-c2ccccc2)ccc1C(=O)N1CCCS1(=O)=O,1.982488326
465
+ C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1,2.53699252
466
+ OCCN1CCN(c2ccnc3ccc(Br)cc23)CC1,2.055611473
467
+ Cc1ccccc1NC(=O)CN1C(=O)CCC1=O,1.027920136
468
+ O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc(F)c1,2.985315978
469
+ CN(Cc1ccccc1)C(=O)c1ccc(-n2cccn2)nc1,3.697944903
470
+ CCOC(=O)CNC(=O)c1ccc(O)cc1O,2.05592086
471
+ CCN1CCc2nc(NC(=O)Cc3ccc(Cl)cc3)sc2C1,1.027920136
472
+ Cc1ccc(C(=O)N(C)C)cc1NS(C)(=O)=O,1.027920136
473
+ Cc1cccc(OCCn2c(N)nc3ccccc32)c1,3.341612954
474
+ CC(C)CCN1CCC(CNC(=O)C2CC=CC2)CC1,2.15012372
475
+ C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1,3.161600362
476
+ O=c1c2cnccc2ncn1Cc1ccc2c(c1)CCCO2,2.449104884
477
+ C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1,2.493792531
478
+ NCCOc1cccc(CC(=O)N2CCCN(C(=O)C3CCC3)CC2)c1,1.027920136
479
+ CCCn1ncc2[nH]c(-c3cc(Cn4cncn4)c(C)cc3C)nc21,2.298595479
480
+ COc1ccc(CC(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1OC,2.829490319
481
+ COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,2.187091855
482
+ Cc1nccc(NC(=O)c2ccncc2Cl)c1Cl,1.892762235
483
+ CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCOCC1,1.027920136
484
+ Cn1c(-c2ccc(F)cc2)cnc1NC(=O)CCC(=O)N1CC(=O)Nc2ccccc21,2.508423321
485
+ CCOC(=O)c1cccnc1-c1ccc2[nH]ccc2c1,2.842059159
486
+ c1ccc(Oc2cccc(CN(CCN3CCOCC3)Cc3cccnc3)c2)cc1,3.588207258
487
+ C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N,2.268123784
488
+ Clc1cccc(CNc2nc(C3CC3)no2)c1,2.218144096
489
+ O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCc2ccccc21,2.594451115
490
+ N#Cc1c(F)cccc1Oc1cccnc1,1.479056784
491
+ N#Cc1ccc(CNc2cnc3ccccc3c2)o1,2.376326892
492
+ CCN(CC(N)=O)CC(=O)N1c2ccccc2CCc2ccccc21,2.828490398
493
+ Cc1cnc(NCc2ccccc2-n2ccnc2)nc1N(C)C,2.686881049
494
+ CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,3.271781916
495
+ CCc1nc2cc(-c3c(OC)cccc3OC)ccc2o1,3.575702918
496
+ CNCc1cc(N(C)C)nc(C2CCCN2C(=O)c2ccccc2-c2ccccc2)n1,2.358298512
497
+ COc1cc(Br)c2c(=O)[nH]c(C)nc2c1,2.170801314
498
+ COc1ccc(C(=O)c2ccc(Cl)cc2)c(OC)c1,3.241915623
499
+ CSc1ccc(-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)cc1,1.284769013
500
+ C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,2.077589539
501
+ CC(=O)Nc1cccc(OC(=O)N2CCOCC2)c1,1.027920136
502
+ c1ccc(C2(c3ccccc3)CCCN(Cc3nnc(C4CC4)o3)C2)cc1,3.079395445
503
+ COCc1ncc(CN2CCC(Oc3ccccc3C)CC2)cn1,2.255308695
504
+ Cc1cc(CSCc2ccc(C#N)cc2)no1,3.002342769
505
+ O=C(O)c1ccc(=O)n(CCc2c[nH]c3ccccc23)c1,1.027920136
506
+ Cc1ccc2c(CC(=O)N(C)Cc3nnc4n3CCC4)coc2c1C,2.813301376
507
+ CC(C)c1nnc(CN2CCN(c3ccccc3Cl)CC2)o1,2.938850824
508
+ CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,2.365560985
509
+ CN1CCC[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1,2.498719839
510
+ Cc1ccccc1OC1CCN(C(=O)Nc2ccc3c(c2)ncn3C)CC1,1.736531949
511
+ CCCN1CCCN(C(=O)c2nc3ccccc3[nH]2)CC1,2.227326129
512
+ Cc1ccsc1-c1nc(CN(C)CCc2cn[nH]c2)c(C)o1,3.084477612
513
+ CC(C)c1noc(CNC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1,1.867455702
514
+ CNc1ncc(CN(C)CCN2CCCCC2)cn1,1.757213769
515
+ O=C(Nc1ccc(F)cc1F)N1CCn2c1nc1ccccc12,1.954719971
516
+ Cc1nnc(N2CCCSCC2)c(C#N)c1C,3.1844268
517
+ CCNC(=O)c1cc(N2CCC(N3CCCC3=O)CC2)ccn1,1.027920136
518
+ COc1ccc(-c2nc3cc(C)ccc3cc2CN(C)Cc2nccn2C)cc1,3.397295037
519
+ CC(=O)N(C)[C@H]1CC2(CCN(C(=O)COc3cc(C)c(Cl)c(C)c3)CC2)OC[C@]1(C)O,2.645137231
520
+ Cc1ccc(Oc2ccc(N)cc2)nn1,1.027920136
521
+ COc1cc2c(cc1OC)CN(C(=O)C1CCCN(S(=O)(=O)c3ccc(F)cc3)C1)CC2,3.085767077
522
+ NC1(c2noc(-c3cccnc3)n2)CCCCCC1,2.647138366
523
+ Cc1oc(C)c(C(=O)N(C)Cc2ccccc2N2CCOCC2)c1C,3.763435781
524
+ Cc1ccc(-c2ccnc(O)c2C#N)cc1,1.275909969
525
+ c1ccc(-c2cn(C3CNC3)nn2)cc1,1.455773409
526
+ C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccnc2)CC1,2.746224617
527
+ CCc1c(-c2ccccc2)[n+]([O-])c2c([n+]1[O-])CCCCC2,1.637209449
528
+ COc1cc(CN2CCC(C(=O)N3CCOCC3)CC2)ccc1C,2.358239508
529
+ CN(C)c1cccc(Cn2ccnc2-c2ccc(O)cc2)c1,3.015474183
530
+ CC1(C)CN(C(=O)c2cncc(Br)c2)CCO1,1.027920136
531
+ CCCn1cc(C(=O)N2CCC(c3n[nH]cc3C(=O)N(C)Cc3ccccc3)CC2)cn1,2.74931418
532
+ Cc1nc2c(c(N(C)Cc3ccccc3)n1)CCN(Cc1ccccc1)C2,3.619866751
533
+ O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCCC1,2.802245411
534
+ N=C(N)N/N=C/c1c(Cl)cccc1Cl,1.886518925
535
+ c1ccc(Cc2nnc(NC3CCOCC3)s2)cc1,1.313846138
536
+ Cc1nc(NCc2cn(C)nc2-c2cccs2)n(C)n1,1.445370649
537
+ Cc1cc(CN2CC(O)(CC#N)C2)ccc1F,2.846716799
538
+ Cc1c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)oc2c(F)cccc12,2.736383752
539
+ CCCN1CCCN(c2ncccc2C#N)CC1,3.224870371
540
+ COc1ccccc1CNc1cn[nH]c(=O)c1Cl,2.018221845
541
+ Clc1cccc(Cl)c1Cc1n[nH]c(CCCn2cccn2)n1,2.764486232
542
+ CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,2.561770861
543
+ C[C@]1(O)CN(C(=O)Cn2cnc3ccccc3c2=O)CC[C@@H]1Oc1ccccc1,1.650365814
544
+ Cc1ccc2c(c1)cc(C(=O)N1CCOC(C(=O)N3CCc4ccccc4C3)C1)n2C,3.399656073
545
+ CCCN(CCC1=CCCCC1)C(=O)Cc1n[nH]c(=O)[nH]1,3.10539538
546
+ CCn1c(=O)n(CC)c2cc(N)ccc21,1.300921408
547
+ CC(C)(C)NC(=O)Cn1nc(C(c2ccccc2)c2ccccc2)oc1=O,2.873526944
548
+ CCc1cc(CN(C)c2nccc(-c3ccc(C)nc3C)n2)on1,3.227190505
549
+ COc1ccc(C(=O)N2CCCC2)cc1NC(C)C,1.938339566
550
+ CC(=O)c1ccc2c(c1)CCN(CCC1OCCO1)CC2,1.750060756
551
+ Cc1nn(C(C)C)c(C)c1S(=O)(=O)NCC1CCN(C(=O)C2CC2)CC1,2.648008529
552
+ Cc1cc(C(F)(F)F)nc(N(C)Cc2c(C)noc2C)n1,2.769927232
553
+ O=C(C1CCC1)N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1,3.438004091
554
+ CCc1nnc(Nc2cccc(C3CCCN(CC(=O)N4CCCC4)C3)n2)s1,2.268868029
555
+ CC(=O)N1CCc2cc(Nc3nccc(C(F)(F)F)n3)ccc21,2.433196795
556
+ O=C(COc1ccc2oc3c(c2c1)CCCC3)N1CCOCC1,3.474290146
557
+ O=C(NCc1cnn(-c2ccccc2)c1)C1CCC1,2.066966643
558
+ Cc1cc(N2CCCCC2)nc(CNC(=O)c2ccccc2Cl)n1,3.001873841
559
+ O=C(C1CC1)N1CCC(CNS(=O)(=O)N2CCCCCC2)CC1,3.121809582
560
+ CCc1nnc(Nc2cc(C)nc(C3CN(C(=O)C(C)C)CCO3)c2)s1,2.117218249
561
+ CN(CCc1ccccn1)C(=O)Nc1nncs1,1.027920136
562
+ CN1CCc2nc(C(=O)N[C@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,1.027920136
563
+ Cc1cnccc1NC(=O)COc1ccccc1C#N,2.480025637
564
+ CC(=O)N1CCCN(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1,2.965628728
565
+ Cc1cccc(NC2CCN(Cc3ccncc3)CC2)n1,2.375886647
566
+ Cc1ccc([C@@H]2N[C@@H](Cc3ccccc3)C(=O)N2C)o1,2.179913553
567
+ Cc1ncsc1CN1CCCN(c2nc3ccccc3[nH]2)CC1,2.714158691
568
+ Cc1cccc(-c2nc(CN(Cc3cnn(C)c3)C(C)C)c(C)o2)c1,3.65905931
569
+ O=C(NCC1(c2ccccc2)CC1)c1cccnc1,2.363504803
570
+ Cn1cncc1-c1ncccc1C(=O)N1CCCC1,1.027920136
571
+ Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1,3.329049083
572
+ O=C(COCc1nc2ccccc2s1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,3.010513658
573
+ C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,1.798878435
574
+ Cc1ccc(F)cc1CNc1cc(C(=O)N(C)C)ccn1,2.600480634
575
+ Cn1cc(NC(=O)c2csc(Cc3ccccc3)n2)cn1,1.811286721
576
+ CCOC(=O)c1ccc(N2CCSCC2)nc1,3.474911453
577
+ c1cnc2c(Oc3ncnc4sccc34)cccc2c1,2.387852353
578
+ c1ccc(-c2noc(Cn3ccnc3)n2)nc1,1.027920136
579
+ COc1c(C)cnc(CN(C)S(N)(=O)=O)c1C,1.913729104
580
+ CCN1CCc2ncnc(N3CCNc4ccccc4C3)c2C1,2.022622173
581
+ CC1CCC(NC(=O)c2oc3ccccc3c2CS(C)=O)CC1,2.188841335
582
+ CN(C)C(=O)C1(Cc2ccccc2-c2ccccc2)CCN(C(=O)c2cnn(C)c2)CC1,3.097606757
583
+ O=C1CC2(CCN(C(=O)NCc3ccccc3)CC2)Oc2ccccc21,2.79148152
584
+ CC(=O)NC[C@H]1C[C@]2(C)[C@@H](CCCC[C@]2(C)O)N1CC1(O)CCOCC1,1.614433159
585
+ O=C(NCC1=CCCN(Cc2cc(F)ccc2Cl)C1)c1ccco1,3.214697381
586
+ Oc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1,1.954305236
587
+ OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,1.027920136
588
+ Cc1ccc(Cn2nccc2NC(=O)c2ccncc2)o1,2.330279811
589
+ N#Cc1cccc(-c2ccc3[nH]ccc3c2)n1,2.817485378
590
+ CN(Cc1ccccn1)c1nc2ccccc2o1,2.557217174
591
+ COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,1.932113394
592
+ Fc1cc(Br)ccc1CNCc1ccccn1,2.648480035
593
+ N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,1.413165598
594
+ Cc1ccc(F)cc1NC(=O)c1cnc2onc(C(C)C)c2c1,2.336083316
595
+ Cc1cc(CN(C)C(=O)C(=O)Nc2ccc(F)c(C)c2)no1,2.43065867
596
+ N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1,1.746688677
597
+ CCOCC(=O)Nc1cccc(CN2CCCC2)c1,2.700245823
598
+ COc1ccc(F)c(CN2CCC(Cc3noc(C)n3)CC2)c1,2.420097738
599
+ O=C(Nc1ccccc1)c1scnc1-c1ccccc1,3.016727973
600
+ Cc1nccc(C2(C)CCN(CC(N)=O)CC2)n1,1.027920136
601
+ C=CCn1cc(CNCc2csc3ccc(Cl)cc23)c(C)n1,3.505014919
602
+ O=C(CCc1ccccc1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1,3.630252291
603
+ Cc1ncc(C(=O)Nc2ncnc3oc(C)c(C)c23)s1,2.203019281
604
+ O=C(NCc1ccc(F)cc1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1,2.024633418
605
+ COc1ccc(-n2cc3c(c2-c2ccccc2Br)c(=O)n(C)c(=O)n3C)cc1,2.717138541
606
+ CC1(c2ccn[nH]2)CCN(Cc2ccco2)CC1,1.883030825
607
+ COCCNc1c(C)c(C)nc2cc(-c3nccn3C)nn12,1.901093077
608
+ OCCOc1ccccc1OCc1ncc(Cl)cc1Cl,2.503203512
609
+ CN(Cc1ccn(-c2ccccc2)n1)C(=O)c1ccc(O)nc1,1.027920136
610
+ O=C1NCCSc2c1sc1ccc(O)cc21,1.978326627
611
+ CC(C)(C)C(=O)N1CCC(NS(C)(=O)=O)CC1,1.027920136
612
+ NC(=O)CC1CCN(c2ncccn2)CC1,1.027920136
deployment/deployment_5/train.csv ADDED
The diff for this file is too large to render. See raw diff
 
deployment/deployment_5/versions.json CHANGED
@@ -1 +1 @@
1
- {"concrete-python": "2.5.0rc1", "concrete-ml": "1.3.0", "python": "3.10.13"}
 
1
+ {"concrete-python": "2.5", "concrete-ml": "1.4.0", "python": "3.10.13"}
requirements.txt CHANGED
@@ -1,4 +1,4 @@
1
- concrete-ml==1.3.0
2
  pandas==1.4.3
3
  streamlit==1.29.0
4
  streamlit-camera-input-live==0.2.0
 
1
+ concrete-ml==1.4.0
2
  pandas==1.4.3
3
  streamlit==1.29.0
4
  streamlit-camera-input-live==0.2.0