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RouteHunter-1.0 application data

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+ app_data/static/candidate_static_data.csv filter=lfs diff=lfs merge=lfs -text
app_data/build/abstract_training_data.csv ADDED
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app_data/build/processed.csv ADDED
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app_data/config.csv ADDED
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+ key,path,comment
2
+ TargetStaticData,static/target_static_data.csv,Digitalized collection of targets
3
+ AizynthfinderStaticData,static/aizynthfinder_static_data.csv,AiZynthFinder solved-by-tool table
4
+ SynplannerStaticData,static/synplanner_static_data.csv,SynPlanner solved-by-tool table
5
+ MonitorStaticData,static/monitor_static_data.csv,High-confidence paper with route candidates
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+ CandidateStaticData,static/candidate_static_data.csv,Medium-confidence paper with route candidates
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+ AbstractTrainingData,build/abstract_training_data.csv,Training data for paper classifier
8
+ AizynthfinderPredictModel,model/aizynthfinder_predict_model.pickle,AiZynthFinder solvability model
9
+ SynplannerPredictModel,model/synplanner_predict_model.pickle,SynPlanner solvability model
10
+ PaperPredictModel,model/paper_predict_model.pickle,Paper-with-route classifier model
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+ Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1,True
145
+ Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1C,True
146
+ COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,True
147
+ CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12,True
148
+ CC(C)[C@]1(C)SC(=N[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O,False
149
+ O=C(O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1,False
150
+ CC(C)(C)OC(=O)N1CCCC1COc1ccc(Oc2ccc(Cl)cc2)cc1,True
151
+ O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1,True
152
+ CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)C[C@@H](C)C(=NC(C)=O)[C@H](C)[C@@H](OC/C(=N\OCc3ccc(-n4cccn4)nc3)CO2)[C@]1(C)O,False
153
+ N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,False
154
+ CCCC(C)CO,True
155
+ O=S(=O)(NC(CO)C(c1cc(F)cc(F)c1)C(F)(F)F)c1ccc(Cl)s1,False
156
+ CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O,False
157
+ COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1,True
158
+ Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1,True
159
+ CC(=O)c1cc(C(=O)Nc2cc(Cl)c3c(c2Cl)CNCC3)ccc1OC(C)C,True
160
+ Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,False
161
+ Nc1ccc(CCNc2nc(Nc3ccc(CCNc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)nc(Nc3cccc(N)c3)n2)cc1,True
162
+ C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2cc(C(=O)O)ccn2)CC1,False
163
+ CC(C)(C)OC(=O)NC1CCC(C(=O)O)CC1,True
164
+ C#CCOc1cc(NC(=O)Cl)c(Cl)cc1C(=O)OC,False
165
+ O=C(O)C1C/C(=C2/CCN(c3ccccc3)C2=O)c2ccc(Cl)cc2N1,False
166
+ CC(=O)Nc1ccc(O)cc1OCC(C)(O)CNC1CCN(Cc2ccc(Cl)cc2)CC1,True
167
+ C[C@H]1C[C@@](O)(c2csc(Sc3ccc4c(c3)CC(=O)N4C)c2)CCO1,False
168
+ Cc1ccsc1-c1nc(-c2c(F)cccc2Cl)nn1C,True
169
+ Cc1c(Br)csc1-c1nc(-c2c(F)cccc2Cl)nn1C,True
170
+ C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@@H]1CC3,False
171
+ COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C,True
172
+ CNCC(O)C(c1cccc(F)c1)N1C(=O)C(C)(C)c2cccc(F)c21,False
173
+ CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,True
174
+ NC(=O)N1c2ccccc2CC(=O)c2ccccc21,True
175
+ O=c1[nH]cnc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c12,False
176
+ O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)cc1,True
177
+ Cc1cc(Oc2c(C3CC3)nn(CS(C)(=O)=O)c2C)cc(C)c1C#N,False
178
+ CC1(C)C2CC(CCO)C(N)C1C2,True
179
+ CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,False
180
+ Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCOCC3)nncc2c1,True
181
+ CNC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1,True
182
+ CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,False
183
+ CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,True
184
+ NS(=O)(=O)c1ccc(-c2ccc(OCC(O)CCc3cccnc3)cc2)s1,True
185
+ CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)c(CO)n23)CC1,False
186
+ C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,True
187
+ CC(C)C[C@H](CN)CC(=O)O,True
188
+ O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)OCc3ccccc3)=C(CO)CSC12,True
189
+ Cc1c(-c2ccc3c(c2)CN(C(C)C)C3=O)nnn1-c1ccc(F)cc1F,True
190
+ Nc1nc(OC2CCNCC2)ncc1F,True
191
+ CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,True
192
+ C=CC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1,False
193
+ N#Cc1cc(N)c(N)cc1C(F)(F)F,True
194
+ O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,True
195
+ CN(C/C=C(/c1ccc(-c2ccco2)cc1)c1ccsc1)CC(=O)O,True
196
+ C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC(=O)CC[C@@H](C(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,False
197
+ Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc(C(C)NC(=O)C(C)(O)C(F)(F)F)c(F)c2)no1,True
198
+ COC(=O)C(CNC(=O)c1ccccc1)C(C)=O,True
199
+ Cc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1,False
200
+ O=C1NCCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)nc2N1,True
201
+ NC(Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CS(=O)(=O)N1CCOCC1,True
202
+ CC(C)(C)OC(=O)N1CC=CC1,True
203
+ CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)O)C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1,False
204
+ C=Cc1ccc(S(=O)(=O)CCO)cc1,True
205
+ C1Cc2[nH]nc(-c3nnn[nH]3)c2C1,True
206
+ CNCC[C@H](Oc1cccc2ccccc12)c1cccs1,True
207
+ CCC(Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O,True
208
+ COc1ccc2c(OC)cccc2c1,True
209
+ CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,False
210
+ CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1,False
211
+ Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,False
212
+ CC(=N)NC/C=C\CCC(C)(N)C(=O)O,True
213
+ C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1,False
214
+ CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,True
215
+ CCC(CO)Nc1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C(=O)OC,True
216
+ FC(F)(F)c1cc(CCl)cc(C(F)(F)F)c1,True
217
+ C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,True
218
+ CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,False
219
+ CCC(C)C(CC)C(=O)O,True
220
+ CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O,True
221
+ CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,True
222
+ Nc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12,True
223
+ Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(OC(C)C(F)(F)F)nncc2c1,True
224
+ Cc1ccc(C(=O)O)cc1B(O)O,True
225
+ CC(Oc1nncc2cc(Cl)ccc12)C(F)(F)F,True
226
+ Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1,True
227
+ O=C(C1CCOCC1)C1CN(Cc2ccccc2)CCO1,True
228
+ NC(CCO)CCO,True
229
+ C/C(=N\c1ccc2c(c1)C(NC(=O)c1ccc(-c3ccccc3)cc1)C(O)C2)N(C)Cc1ccc(F)cc1,False
230
+ Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(NCC(O)COC4CN(c5c(F)cc6c(=O)c(C(=O)O)cn(-c7nc(N)c(F)cc7F)c6c5Cl)C4)c(Cl)c32)c(F)cc1F,True
231
+ C/C(=C1\c2ccc(Br)cc2COc2ccccc21)c1cccc(N)c1,False
232
+ Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3F)nc2C)ccc1OC(C)(C)C(=O)O,True
233
+ Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,False
234
+ CCOc1ccc(CCNC(=O)COc2ccc(CC(OC)C(=O)O)cc2)cc1,True
235
+ COCCOc1cc(Cn2c(C(=O)O)c(-c3ccc(C(C)(C)C)cc3)c3ccccc32)cc(OCCOC)c1,True
236
+ O=C([N-]S(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl,False
237
+ Cc1ccc2c3c(ccc2n1)OCC(CNCC(C)Cc1c[nH]c2ccc(F)cc12)O3,False
238
+ CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,False
239
+ NC(=O)CN1C(=O)Cc2cc(Cl)ccc21,True
240
+ COc1ccc2ncc(F)cc2c1,True
241
+ COCc1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2C2CCCN2C(C)=O)cn1.O.[He],False
242
+ Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,False
243
+ Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1,True
244
+ COc1cc(C(=O)N2C(c3nccs3)C(CC(=O)O)CC2(CC(C)C)C(=O)O)ccc1C(C)(C)C,False
245
+ Cc1ccccc1C(=O)CCc1c(C(=O)N(C)C)cc2c(nc(C)n2C)c1O,False
246
+ Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1C,True
247
+ Cc1ccccc1C(=O)C1COc2c(c(C(=O)N(C)C)cc3c2nc(C)n3C)C1,False
248
+ CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1,True
249
+ CCOc1cccc(-n2cc(C(=O)O)nc2-c2ccc(C)cc2)c1,True
250
+ COC(=O)c1cc(N2CCNCC2)cc2ccccc12,True
251
+ COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1,True
252
+ CC1(C)OB(c2cc(Cl)ccc2OCc2ccc(Cl)cc2F)OC1(C)C,True
253
+ Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,True
254
+ CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,False
255
+ CN(C)C(=O)C(=O)N(C)C1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O,False
256
+ Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,False
257
+ CCCOc1ccc2cc(CCC(C)(N)CO)ccc2c1,True
258
+ CCN1c2ccc(C(C)=O)cc2N=C(c2ccc(C(=O)O)cc2F)c2cc3c(cc21)C(C)(C)CCC3(C)C,True
259
+ COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,True
260
+ COC(=O)NCC1CN(c2cc(F)c3c(c2)CC(=O)N3C)C(=O)O1,True
261
+ Fc1ccc2c(c1)c(OCC1CCCNC1)nn2-c1ccccc1F,True
262
+ O=S1(=O)CCC(O)CC1,True
263
+ O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,True
264
+ Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,False
265
+ NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21,False
266
+ Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1,True
267
+ CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,True
268
+ Cc1cc(COc2ccc(S(=O)(=O)NC3CCCC3C(=O)NO)cc2)c2ccccc2n1,True
269
+ O=C(O)C[C@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)[C@H]1CNc2ccccc2C1,False
270
+ CC(C)(N)c1ccc(-c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2C#N)cc1,True
271
+ CC(C)(CO)NCC(=O)N1CC(F)CC1C(=O)c1nnc(C(C)(C)C)o1,False
272
+ CCN1c2ncc(CCOc3cc[n+](O)c4ccccc34)cc2C(=O)N(C)c2cccnc21,False
273
+ COc1cc(C(=O)NCC(NS(=O)(=O)c2ccccc2)C(=O)O)ccc1N1CCC(NC2=NCCCN2)CC1,True
274
+ C[C@@H](c1ccccn1)c1c(CCN(C)C)sc2ccccc12,False
275
+ Cc1cc2cc(N/C(=N/C(=O)c3ccc(C(=O)N(C)C)nc3)NC3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,False
276
+ COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,True
277
+ CC(C)(C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,True
278
+ Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,False
279
+ Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,False
280
+ COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1,True
281
+ O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O,False
282
+ COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,True
283
+ CCS(=O)(=O)c1ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c1N1CCN(C)CC1,True
284
+ CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1,False
285
+ COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,True
286
+ Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,False
287
+ COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,True
288
+ N#CC(NCCC1=CCCC=C1)c1ccc(Br)cc1,True
289
+ COc1ccc(C(OC2C(OC(=O)CCC(=O)O)C3OC2C2C(=O)N(c4ccccc4)C(=O)C32)(c2ccccc2)c2cccc(OC)c2)cc1,False
290
+ Cc1ccc(N2CCN(C)CC2)c2c1CC[C@@H](NC(=O)c1ccc(N3CCOCC3)cc1)C2,True
291
+ CCN1CCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O,False
292
+ OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C(O)N1CCCCCOCC12CC3CC(CC(C3)C1)C2,False
293
+ CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccccn2)CC1=O,False
294
+ CC(C)C(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,True
295
+ CC(C)(C)P(c1ccnn1-c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1)C(C)(C)C,False
296
+ COc1cc(OC)n2nc(NS(=O)(=O)c3c(C(F)(F)F)ccnc3OC)nc2n1,True
297
+ [H][C@]12CCN(CCC3(C(=O)O)CCCCC3)C[C@]1([H])[C@@H](C)c1c([nH]c3ccc(C(F)(F)F)cc13)C2,True
298
+ COc1ccc(-n2nc(CC(C(=O)O)c3cccc(C)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1,True
299
+ CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O,True
300
+ Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,True
301
+ NC(=CC(=O)CC1CCC1)[C@@H](COCc1ccccc1)NO,False
302
+ COC(=O)C(N)C(CC(F)(F)F)CC(F)(F)F,False
303
+ CC(C(=O)O)N(C)CCCC1(c2ccc(Cl)cc2)CCc2cc(Cl)ccc21,False
304
+ O=C(NCCN1CCCCC1)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn(C3OC(CO)C(O)C3O)c2n1,False
305
+ CC1CCN(CCC(c2ccccc2)c2cc(F)cc(F)c2)CC1,True
306
+ CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1,False
307
+ CC(C)(C)NC(=O)c1ccc(C(F)(F)F)nc1CC(O)C(N)Cc1cc(F)ccc1F,True
308
+ Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,False
309
+ CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,True
310
+ CC(C)C[C@H](CN)CC(=O)O,True
311
+ CC(=O)Nc1nc(C)c(-c2ccc(S(C)(=O)=O)c(-n3ccnc3)c2)s1,True
312
+ CSCC[C@H](NC(=O)c1cc(NC[C@@H]2C[C@H](SC(=O)c3cccnc3)CN2)ccc1CCc1ccc(F)cc1)C(=O)OC(C)C,False
313
+ COC(=O)c1coc(C)n1,True
314
+ Cn1c(Br)cnc1C1CC1,True
315
+ CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC,False
316
+ COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)[C@](C)(C(F)(F)F)OCC2,False
317
+ CN(C)C(=O)Sc1ccccc1,True
318
+ CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1,True
319
+ Cc1ccc2c3c(ccc2n1)OCC(CNCC1CCc2[nH]c4ccc(F)cc4c2C1)O3,True
320
+ O=C1C(Cl)=C2c3ccc(O)c(Cl)c3CC23CCC1C3,False
321
+ CC(=O)Nc1ccc(/C=C/c2ccccc2)cc1[N+](=O)O,False
322
+ Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O,True
323
+ COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C,False
324
+ OC1COC2OCCC12,True
325
+ COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,False
326
+ Fc1cccc2cccc(N3CCNCC3)c12,True
327
+ CCCCCC1c2ccccc2-c2ccccc21,True
328
+ N#Cc1ccc(OC2CCCCC2C#N)cc1C(F)(F)F,True
329
+ CCCCCC12CCC(=O)C(Br)=C1c1cc(F)c(O)c(Cl)c1C2,True
330
+ OCc1nc(-c2ccc(C(F)(F)F)cc2)ns1,True
331
+ COC(=O)c1ncc(Cc2ccc(F)cc2)cc1N,True
332
+ CN(C)CC1CC1c1c[nH]c2ccc(C#N)cc12,True
333
+ O=C1C=CC(=O)N1c1ccccc1SCCSc1ccccc1N1C(=O)C=CC1=O,True
334
+ CC(C)Oc1ccc(-c2cc3c4c(c2)C2CNCCC2N4CCCO3)c(C(F)(F)F)c1,False
335
+ CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,False
336
+ O=C(/C=C(\O)c1ncn[nH]1)c1ccc(Cc2ccc(F)cc2)o1,False
337
+ O=C(/C=C(\O)c1ncn[nH]1)c1ccc(Cc2ccc(F)cc2)o1,False
338
+ Cc1c(Br)cnc(N)c1[N+](=O)O,False
339
+ Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,False
340
+ CC(C)(C)OC(=O)N1CC(F)(F)C(C)(C)C1C(=O)O,False
341
+ Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,True
342
+ Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12,True
343
+ COC(=O)/C=C/c1cc(F)cc2c(C)c[nH]c12,True
344
+ CC1CCCN1CCc1ccc2cc(-n3ncccc3=O)ccc2c1,True
345
+ COC(=O)C(Cc1cccc(O)c1)NC(C)=O,True
346
+ CC.CC.NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(C3CCCO3)CSC12,False
347
+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,False
348
+ *c1cc(C)cc(C)c1NC(=O)CN1CCN(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccccc3)C2)CC1,False
349
+ CCCc1c(Cl)ncnc1Cn1ccnc1-c1ncccc1F,True
350
+ CCOc1ccc(-c2nn3ncccc3c2-c2ccc(S(C)(=O)=O)cc2)cc1,True
351
+ COc1ccc2c(Oc3ccc(C)cc3)csc2c1,True
352
+ COc1ccc(N2CCOCC2)cc1[N+](=O)[O-],True
353
+ c1ccc(CCN2CCC3CCNC3C2)cc1,False
354
+ C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12,False
355
+ COc1c(N2CCC(C(C)N)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12,True
356
+ CC(=O)NCC1CN(c2ccc(I)cc2)C(=O)O1,True
357
+ Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C1=C2CCOc2cc(O)ccc21,False
358
+ NC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,True
359
+ COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,True
360
+ C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,True
361
+ Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCC2)C1,True
362
+ Nc1ncnc2[nH]cc(-c3cccc(OCc4ccccc4)c3)c12,True
363
+ COC(=O)C1CC(OS(C)(=O)=O)C1,True
364
+ Cc1[nH]c2ccccc2c1CCN,True
365
+ COc1ccc2c(c1)CCNC2,True
366
+ O=C1CCC2CC12,True
367
+ COC(=O)c1cccc(N)c1NCc1ccc(-c2ccccc2C#N)cc1,True
368
+ Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1,True
369
+ CC1CN(C(=O)COc2ccc(Cl)cc2CS(=O)(=O)O)C(C)CN1Cc1ccc(F)cc1,False
370
+ C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1,False
371
+ COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,True
372
+ CC(C)(C)C(=O)Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C1=C2COc2cc(OC(=O)C(C)(C)C)ccc21,False
373
+ CCCN1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1,True
374
+ COc1c(-c2ccnc(C)c2)c(F)cc2c(=O)c3c(=O)[nH]sc3n(C3CC3)c12,False
375
+ COc1ccc(F)cc1C(C)(C)CC(O)(CS(=O)c1ccc(C)cc1)C(F)(F)F,True
376
+ COc1cc2ncc3c(N)nc4c(C)c(N)ccc4c3c2cc1OC,False
377
+ CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1,False
378
+ CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,False
379
+ CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1,True
380
+ Cc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)cc3)n3ccccc23)sn1,True
381
+ CNC(=O)c1cccc(Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1,True
382
+ CC(C)(C)N1CCC(c2cc3c(ccc(=O)n3-c3c(Cl)cccc3Cl)c(-c3ccc(F)cc3F)n2)CC1,False
383
+ COc1ccc(N2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)sc3CSc3ccc(C(C)(C)C(=O)O)cc3)CC2)cc1,True
384
+ C=Cc1cn(CCC(=O)OCC)nn1,True
385
+ CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1,False
386
+ Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1,True
387
+ NCc1ccc(C(=O)O)cc1,True
388
+ C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,False
389
+ CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,False
390
+ COC(=O)C1CNC2Cc3c[nH]c4cccc(c34)C2C1,False
391
+ COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C,True
392
+ CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,False
393
+ CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](N2C=NC3C(=O)NC(N)=NC32)[C@](C)(O)[C@@H]1O,False
394
+ CC(C)(NC(=O)OC1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1,True
395
+ CCc1c(-c2ccc(C(C)(C)O)cc2)[nH]c2nccnc12,True
396
+ O=C(CO)N1CCc2nc(Nc3ncc4c5ccncc5n(C5CCCCC5)c4n3)ccc2C1,False
397
+ Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,True
398
+ CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1,True
399
+ NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1,False
400
+ CN1CCCCC1CCc1ccccc1NC(=O)/C=C/c1ccccc1,True
401
+ Nc1ccc2c(c1)c(=O)oc1cc(O)ccc12,True
402
+ COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O,True
403
+ NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1,False
404
+ CCOC(=O)C1(COC(=O)Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C,False
405
+ CC1=CCC[C@@]2(C)CCC3=C(C)CC[C@@H](C(=O)[C@H]12)C3(C)C,False
406
+ C=C1c2[nH]c3ccccc3c2CN2CC[C@H]1/C(=C\C)C2,False
407
+ COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CCCN(CCNC(=O)c3ccc(F)cc3)C1)CC2,False
408
+ COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(C)cc(C)c2)cc1,True
409
+ C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,False
410
+ CC1CC(=O)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21,False
411
+ CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1,False
412
+ COC1COCCC1NC1CC2OCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1,False
413
+ CC(C)(C)OC(=O)NC1CC2CCCC2(C(=O)O)C1,False
414
+ OC(c1ccccc1)C1CCCCN1,True
415
+ O=C(N[C@@H](c1ccccc1)[C@@H]1CCCCN1)c1cccc(C(F)(F)F)c1Cl,False
416
+ CCOC(=O)C1C2C(=O)N(Cc3ccccc3)C(=O)C12,True
417
+ CN1CC(C(=O)Nc2ccc(Cl)cc2)C(c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1,True
418
+ Nc1ccc(S(N)(=O)=O)cc1,True
419
+ N#Cc1ccccc1-c1ccc(C=O)cc1,True
420
+ N[C@@H](Cc1cc(I)c(Oc2ccc(OS(=O)(=O)[O-])c(I)c2)c(I)c1)C(=O)[O-],False
421
+ CCCC(NC(=O)C1CC2(CC(c3cc(C)c(OC)c(C)c3)=NO2)CN1C(=O)C(NC(=O)CC1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,True
422
+ NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1,False
423
+ CC(C)(C)C[C@H]1C[C@@H](c2cc(=O)[nH]o2)CCN1,False
424
+ CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,False
425
+ COc1ccc(N(C(=O)N(C)c2ccccc2)C2C=CCCC2)cc1,True
426
+ NC(=O)c1cn(Cc2c(F)cccc2F)nn1,True
427
+ O=C(O)C1CNCCCO1,True
428
+ COC(=O)C1CNC(=O)CCO1,True
429
+ C#CCN[C@@H]1CCc2ccccc21,True
430
+ CCC(N)c1ccnc(S(C)(=O)=O)c1,True
431
+ Cc1ccc(C)c2[nH]c(C(C)N)nc12,True
432
+ CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1,True
433
+ NC1C(O)C(N)C(O)C(N)C1O,False
434
+ CC1CC(=O)C=CO1,True
435
+ C=CC(=O)CC(C)O[Si](C)(C)C(C)(C)C,True
436
+ O=C(NCc1cc(Cl)ccc1-n1cnnn1)C1CC=NN1C(=O)C(O)c1ccc(F)cc1,False
437
+ Cn1cc(C(=O)O)c(C(F)F)n1,True
438
+ CCOC(=O)c1cn(C)nc1C(F)F,True
439
+ CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,False
440
+ CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1Cl,False
441
+ CCOCC(CC(C)C)NC(=O)C1CNCC(C(=O)N(c2ccc(C(C)C)cn2)C2CC2)C1O,False
442
+ Cn1nc(C=O)c(Cl)c1C(=O)NCc1ccc(C(C)(C)C)cc1,True
443
+ Cc1noc(C)c1-c1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(O[C@H]2CCNC2)c1,False
444
+ Cc1noc(C)c1-c1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(OC2CCN(C(=O)OC(C)(C)C)C2)c1,True
445
+ CCOC(=O)c1cn(C)nc1C(F)F,True
446
+ C#CC(OCC)(OCC)C(OCC)OCC,True
447
+ C=CC1COC(=O)C1,True
448
+ CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,True
449
+ O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,True
450
+ O=c1[nH]c2sccc2c2ccccc12,True
451
+ CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O,False
452
+ N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,True
453
+ CC(C)(C)OP(=O)(OCCl)OC(C)(C)C,False
454
+ CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C,False
455
+ O=C1NCC(COc2ccon2)O1,True
456
+ CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,False
457
+ O=C1C(C(F)(F)F)=C2c3ccc4[nH]nnc4c3CC23CCC1C3,False
458
+ CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1,False
459
+ CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1OC(n2ccc(N)nc2=O)C(C)(O)C1O,False
460
+ CS(=O)(=O)c1ccc(C(OP(=O)(O)O)C(CF)NC(=O)C(Cl)Cl)cc1,True
461
+ O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,False
462
+ C1CC1NC1CC1,True
463
+ CC(=O)NCC1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1,True
464
+ c1ccc(-c2cn[nH]c2)nc1,True
465
+ Nc1n[nH]cc1-c1ccccn1,True
466
+ O=[N+]([O-])c1ccc(-n2cc(-c3ccccn3)cn2)c(F)c1,True
467
+ Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2CC1CCC(C(=O)O)CC1,False
468
+ Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12,False
469
+ COc1ccc(-c2cc(=O)c3c(O)c(O)c(OC)cc3o2)cc1,True
470
+ COc1cc(O)c(C(C)=O)c(OC)c1O,True
471
+ COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1,False
472
+ O=C(Nc1cnccn1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1,True
473
+ CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,False
474
+ CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,False
475
+ COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)c2c1C(C)(C)CO2,True
476
+ COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,True
477
+ C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCc1cc3c(nccc3cc1OC)O2)C(=O)NS(=O)(=O)C1CC1,False
478
+ COc1cc2ccnc(Cl)c2cc1Br,True
479
+ CC(C)(C)OC(=O)NNCc1ccc(-c2ccccn2)cc1,True
480
+ CN1CCC(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C(F)C1,False
481
+ O=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1,True
482
+ Cn1ncc2cc(Oc3ccc([N+](=O)[O-])cc3F)c(Br)cc21,True
483
+ Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1,True
484
+ C[C@@H](Cc1ccccc1)N(C)Cc1ccccc1,True
485
+ COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,False
486
+ NC(=O)c1cnc(-c2cnc3c(Nc4ccc(C(F)(F)F)cn4)ccnc3n2)c(C(F)(F)F)c1,True
487
+ CCOC(OCC)C(=O)c1ncc(C(N)=O)cc1C(F)(F)F,True
488
+ Nc1nccc(Nc2ccc(C(F)(F)F)cn2)c1N,True
489
+ CC(C)c1cccc(C(C)C)c1O,True
490
+ CC(C)N(/C=C(/C(=O)O)c1ccc(Cl)cc1)C(=O)OC(C)(C)C,False
491
+ COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,False
492
+ CCCNC(c1ccccn1)C(NCCC)c1ccccn1,True
493
+ CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1,False
494
+ CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C,True
495
+ CC(C)(C)C(NC(=O)OC1CCCC1)C(=O)N1CC(O)CC1C(=O)O,True
496
+ Cc1cc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2F)n(C)n1,True
497
+ Nc1cc(O)ccc1F,True
498
+ CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1,False
499
+ CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,True
500
+ CC(C)C[C@H](CN)CC(=O)O,True
501
+ COc1ccc(OC)c2[nH]c(CCCN(C)CC[C@]3(OC(=O)C(C)C)C[C@H]4CC[C@@H]3C=C4c3ccccc3)nc12,False
502
+ COc1cc2c(cc1OC)C(CCc1ccc(C(F)(F)F)cc1)=NCC2,True
503
+ CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1,True
504
+ O=C1C=C[C@@H](O)C1,True
505
+ CC(C)OC(=O)C(O)Cc1ccc(O)c(O)c1,True
506
+ Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1,True
507
+ Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1,False
508
+ CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1,False
509
+ CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1,False
510
+ CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1,False
511
+ NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,False
512
+ CC(C)C(=O)CCC(C=O)c1ccc(Br)cc1,True
513
+ CC(C)(C)OC(=O)N1CCCC(c2ccc(Br)cc2)C1,True
514
+ CN(C)CCOc1ccc(CC(NC(=O)c2ccccc2)C(=O)NC(CO)Cc2ccccc2)cc1,True
515
+ CC1CC2(C=CC(=O)N2c2cccc(F)c2)CCN1,False
516
+ COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,True
517
+ CN(C)c1ccc2c(c1)CCN(c1cccc(-c3cc(Nc4ccc(C(=O)N5CCOCC5)cn4)c(=O)n(C)c3)c1CO)C2=O,True
518
+ CC1CNC(c2ccccc2)CO1,True
519
+ CC1CN(c2ccc3c(n2)NC(=O)CO3)C(c2ccccc2)CO1,True
520
+ COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cc2)nc(-c2ncccn2)nc1OCCO,True
521
+ COc1cc2ncnc(Cl)c2cc1OCCCCl,True
522
+ O=[N+]([O-])c1c[nH]c(Br)n1,True
523
+ CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,True
524
+ COC(=O)c1cnc(Cl)c(I)c1,True
525
+ O=C(O)CC(O)CC(O)/C=C/c1cnc2c(F)c(F)c(F)cc2c1Sc1ccc(F)cc1,True
526
+ CC(C)(CN1CCC1)Oc1ccc(N)nc1,True
527
+ CC1(C)CC(c2ccc3c(c2)COC2(CCN(C4CCC4)CC2)O3)=NNC1=O,False
528
+ CC[C@@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O,False
529
+ Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,True
530
+ CCCN(CCC)CCc1cccc2c1CC(=O)N2,True
531
+ CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1,True
532
+ CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12,False
533
+ ClCC(Cl)c1ccc(Cl)cc1Cl,True
534
+ Cc1ccnn1-c1cc(Br)ccc1O,True
535
+ NC(=O)C(CCC(F)(F)F)NS(=O)(=O)c1ccc(Cl)cc1,True
536
+ COc1cnc(-c2cnccn2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12,True
537
+ CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O,False
538
+ CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,True
539
+ COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,True
540
+ CN1CC2C=C(c3cccnc3)CC(C2)C1,False
541
+ CO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-],False
542
+ CN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cnc(C(F)(F)F)n4C4CCOCC4)n3)cc2)CC1,True
543
+ FC(F)(F)c1nccn1C1CCOCC1,True
544
+ O=C=Nc1ccccc1,True
545
+ Oc1ccccc1,True
546
+ CC(C)Oc1ncc(-c2nc(-c3ccc(NC4CCC(C(=O)O)C4)cc3)no2)cc1Cl,True
547
+ CC(C)Oc1ncc(-c2nc(-c3ccc(OC4CC(C(=O)O)C4)cc3Cl)no2)cc1Cl,True
548
+ Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1,True
549
+ Cc1nc2c(CN3CCOCC3)cc(Cl)nn2c1Cc1ccc(Cl)cc1F,True
550
+ O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,True
551
+ CC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1,False
552
+ COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,False
553
+ CC(=O)OC1C(CO)OC(n2c(=O)sc3cnc(N)nc32)C1OC(C)=O,True
554
+ CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1,True
555
+ CC(F)(F)CN1C(=O)C2(C)COCCN2c2nc(-c3ccc(NC(=O)NC4CC4)cc3)ncc21,True
556
+ CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,True
557
+ Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,True
558
+ CN1CCC(COCc2cc(C(F)(F)F)cc(C3CC3)n2)(c2ccc(F)cc2)CC1,True
559
+ COc1cc(C(N)=O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)C1c1cccc(Cl)c1F,False
560
+ CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,True
561
+ COc1cc(-c2ccccn2)nc(/C=N/O)c1SC,True
562
+ COC(=O)C(N)Cc1cc(C)c2[nH]ncc2c1,True
563
+ Cc1cc(/C=C(\O)C(=O)O)cc2cn[nH]c12,True
564
+ Cc1cc(CC(NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc2cn[nH]c12,True
565
+ O=C(O)COc1cccc2c1CCC(O)(COC(=O)N(c1ccccc1)c1ccccc1)C2,False
566
+ OCC1(O)CCc2c(cccc2OCc2ccccc2)C1,True
567
+ Cc1c(CC(=O)O)cc2ccc(F)cc2c1Cc1ccc(S(C)(=O)=O)cc1,False
568
+ Cc1c(CC(=O)OCC(C)C)cc2ccc(F)cc2c1O,False
569
+ COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3O)[nH]c2c1,True
570
+ Oc1cc(-c2ccsc2)cc(-c2ccc3c(c2)OCO3)c1,True
571
+ CCOC(=O)CCCOc1cccc(CCCCCCBr)c1CCC(=O)OCC,True
572
+ NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1,True
573
+ CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,True
574
+ Clc1nc(N2CCOCC2)c2sccc2n1,True
575
+ CC.CC.CS(=O)(=O)N1CCN(Cc2cc3nc(Cl)nc(N4CCOCC4)c3s2)CC1,True
576
+ COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCN(C)C(=O)N4C3)cc(-c3nc(C(F)(F)F)cs3)nc2c1C,False
577
+ CCOc1cc(C(C)(C)C)ncc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(CC(N)=O)CC1,False
578
+ O=c1cccnn1-c1ccc2nc(C3CC(N4CCCCC4)C3)sc2c1,True
579
+ CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1,True
580
+ Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1,True
581
+ O=C(c1ccc(OC(F)F)c(C#Cc2ccccn2)c1)N1Cc2cccnc2C1,True
582
+ c1cnc2c(c1)CNC2,True
583
+ CN1CCn2nc(Nc3cc(Cl)nn(C)c3=O)cc2C1,True
584
+ CN1CCn2nc(N)cc2C1,True
585
+ Cc1ccc(-c2ncccn2)c(C(=O)N2CC(COc3ccc(F)cn3)CCC2C)c1,True
586
+ SC12CCN(CC1)CC2,False
587
+ CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)CN)CC4)c3)c2C1,True
588
+ CCOc1cc2ncc(C#N)c(Cl)c2cc1NC(C)=O,True
589
+ CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,True
590
+ CCCCC(C(O)c1ccc2c(Cl)c(OC)ccc2c1)N1CCN(Cc2ccccc2)CC1,True
591
+ ClCCCCc1ccc(OCCCN2CCCCCC2)cc1,True
592
+ COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1,False
593
+ COc1cccc(Nc2ncnn3ccc(CO)c23)c1,True
594
+ CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12,False
595
+ Cc1ccccc1-n1nc(-c2c(-c3ccc(F)cc3)nn3c2NCC(CO)C3)ccc1=O,False
596
+ Cc1ccccc1-n1nc(C(Br)C(=O)c2ccc(F)cc2)ccc1=O,True
597
+ CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C(=O)C(C)C)C3)n(C)c2n1,True
598
+ CNCc1cc(F)c(Cl)cc1Oc1cccc(OC)c1C,True
599
+ Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,True
600
+ Cc1ccnn1-c1cc(Br)ccc1O,True
601
+ Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21,True
602
+ Cn1cnc2c(c(Cl)c(F)c(=O)n2C)c1=O,False
603
+ O=C(O)c1ccc(NC(=O)C(CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1,True
604
+ CC(C)(C)COC(=O)C(CC1CCCC1)n1cnc(C(F)(F)F)c1,True
605
+ Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,False
606
+ Cc1cnc(CNC=O)c(N)n1,True
607
+ CC(C)(C)[Si](C)(C)OC(CC=O)c1ccco1,True
608
+ CC(C)C(=O)CCC/C=C/C(O)c1ccco1,True
609
+ CC(C)C(=O)CCC/C=C\CC1=CC(O[Si](C)(C)C(C)(C)C)CC1=O,False
610
+ O=c1ccoc(CC(O)c2ccccc2)c1OCc1ccccc1,True
611
+ Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1,True
612
+ O=C1COc2ccc(Br)cc2N1,True
613
+ O=C1COc2ccc(CC3CCNCC3)cc2N1,True
614
+ CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NOC)ccc3C)c2c1C,False
615
+ CCOC(=O)c1c[nH]c(C(=O)OCC)c1C,True
616
+ CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,True
617
+ OC1CN(Cc2ccccc2)CCC1NCc1ccccc1,True
618
+ CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,True
619
+ N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,True
620
+ Cc1ccc(-c2cc(N3CCC(C(=O)N4CCN(C)CC4)CC3)ccc2Cl)nc1,True
621
+ COC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O,True
622
+ CC(NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,True
623
+ CC#CCOc1ccc(C(=O)NC(C(=O)NO)C(C)(C)N)cc1,True
624
+ C=CCN(CC=C)C(=O)C1(c2cccs2)CC1CN,False
625
+ O=C(O)CCCOc1cccc(CCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1,True
626
+ S=P(S)(c1ccccc1)c1ccccc1,False
627
+ O=C(Nc1cnccn1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1,True
628
+ CC(C)(C)[Si](OCC(CN)CO)(c1ccccc1)c1ccccc1,True
629
+ OCC1OC(n2cc(Cc3ccc(C4CC4)cc3)c3c(F)cccc32)C(O)C(O)C1O,False
630
+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CC[S@@](=O)C3)S[C@H]12,False
631
+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CC[S@@](=O)C3)S[C@H]12,False
632
+ Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)no1,False
633
+ Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1,True
634
+ COc1cc(Nc2cc(C)n[nH]2)nc(N2CCCC2c2cc(-c3ncccn3)no2)n1,True
635
+ NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,False
636
+ C/C=C/c1cc([N+](=O)[O-])ccc1OC(C)C,True
637
+ NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1,False
638
+ NC1(C(=O)O)C2CC3CC(C2)CC1C3,True
639
+ Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,True
640
+ C=C1OC2(CCCCC2)OC1=O,False
641
+ NC(CC(=O)O)C1CCCCC1,True
642
+ CC(C)(C)CC(N)CC(=O)O,True
643
+ CC(C)(O)Cc1ccc(CC(=O)O)cc1,True
644
+ CC(NC(=O)OC(C)(C)C)C(=O)NC1(c2ccccn2)CC1,True
645
+ COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,True
646
+ O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,True
647
+ O=C(Nc1cnccn1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1,True
648
+ CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,True
649
+ CN(C)C(CCOc1cccc2ccccc12)c1ccccc1,True
650
+ CC1(O)CC(N)(c2ccc(-c3nc4ccc5nnc(C(F)F)n5c4cc3-c3ccccc3)cc2)C1,True
651
+ CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,False
652
+ COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,True
653
+ [H]N([H])Cc1cnc(-c2ccc(C(=O)Nc3ccccc3N)cc2)c(C#N)c1,True
654
+ CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,True
655
+ O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,True
656
+ O=[N+]([O-])c1oc2ccccc2c1C1C=CCCC1,False
657
+ NCCc1c[nH]c(=S)n1[C@H]1COc2c(F)cc(F)cc2C1,False
658
+ NC1COc2c(F)cc(F)cc2C1,True
659
+ O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,True
660
+ CN1Cc2cc(N3CCOCC3)ccc2C(c2ccc3sccc3c2)C1,True
661
+ c1cc2ccc3ccc4ccc5ccc1c1c2c3c4c51,False
662
+ Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,False
663
+ NC(N)=NC(=O)c1ccc2c(c1)C1(CCCO1)c1ccccc1-2,True
664
+ O=C(NC(c1ccccc1)C1CC2CCN1CC2)c1c(Cl)ccc(C(F)(F)F)c1Cl,True
665
+ O=C1OCC(CO)O1,True
666
+ CCOC(=O)c1cc(C#N)c(Cl)nc1C,True
667
+ CCOC(=O)c1cc(C#N)c(=O)[nH]c1C,True
668
+ CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O,False
669
+ O=c1[nH]c2ncccc2n1C1CCNCC1,True
670
+ Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1,False
671
+ C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,False
672
+ O=C1CCOc2ccc(CCOS(=O)(=O)C(F)(F)F)cc21,True
673
+ COCC(N)C1CC1,True
674
+ OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,True
675
+ Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCNCC1,True
676
+ FC(F)(F)c1cccc(-c2c[nH]c(C3CCNCC3)n2)c1,True
677
+ C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,False
678
+ O=C(NS(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl,True
679
+ CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1,False
680
+ NCC(=O)C[PH](=O)O,False
681
+ N#Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2cnn3Cc2[nH]nc3ncccc23)c1,True
682
+ CNC(=O)c1ccc2c(c1)CC(=O)N2C1CCN(CC(=O)N2CC3CCCC3C2)CC1,True
683
+ Cc1ccc(C(=O)OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1,True
684
+ CCc1cc(-c2noc(-c3cc(C)nc(N(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO,True
685
+ CCN(CC)c1cc(C(=O)O)cc(C)n1,True
686
+ CCc1cc(/C(N)=N/O)cc(C)c1O,True
687
+ CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,True
688
+ C[C@@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c1=O,False
689
+ O=C(COc1ccc(C2C(SCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)NCC(=O)NC(CC1CCCCC1)C(=O)[O-],False
690
+ COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,False
691
+ CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21,True
692
+ OCC(CN1Cc2ccccc2C1)N1CCN(c2n[nH]c3cc(F)ccc23)CC1,True
693
+ [H]C(CO)(CN1Cc2ccc(F)cc2C1)N1CCC(c2noc3cc(F)ccc23)CC1,True
694
+ O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC(F)(F)C1,False
695
+ CCc1ccc(Cc2cccc(C3OC(O)C(O)C(O)C3O)c2)cc1,False
696
+ O=C1CC2CCC1C=C2c1ccccc1,False
697
+ Cc1c(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(C(F)(F)F)c2)ccc(C(=O)O)c1F,True
698
+ CCC(O)(c1cn(Cc2ccc3c(-c4cccc(F)c4)cc(=O)oc3c2)nn1)C(F)(F)F,True
699
+ CN(C)CCc1cc2cc(Cn3cncn3)ccc2[nH]1,True
700
+ C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](C)(O)C(F)(F)F)c1,False
701
+ C/C=C1/CN(C=O)[C@H]2C[C@H]1C(C(=O)OC)[C@@]13CCO[C@@]21Nc1ccccc13,False
702
+ CS(=O)(=O)c1ccccc1S(=O)(=O)Cl,True
703
+ CCOc1nc(F)cc2nc(S(=O)(=O)Cl)nn12,False
704
+ CC(C)C[C@@H](/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NC1CC(C)(C)N([O])C(C)(C)C1)C(C)C)NC(=O)OC(C)(C)C,False
705
+ CONC(=O)N(Cc1ccsc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1,True
706
+ CC(CC#N)N1CCC(=O)CC1,True
707
+ Cc1cc(Cl)nc(C)c1C(=O)O,True
708
+ CONC(=O)Oc1ccc([N+](=O)[O-])cc1,True
709
+ CSc1cccc(Sc2ccc(C3OC4CC5C6CC(F)C7=CC(=O)C=CC7(C)C6(F)C(O)CC5(C)C4(C(=O)CO)O3)cc2)c1,False
710
+ [H]C(=O)c1ccc(Sc2cccc(SC)c2)cc1,True
711
+ O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1,True
712
+ C#CCCCC1CC1O,True
713
+ CCCc1c(OCc2ccc(C(O)c3cccc(C#N)c3)cc2)ccc(C(C)=O)c1O,True
714
+ CC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1,False
715
+ CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,True
716
+ CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1,False
717
+ CCC[C@@H](C)C[C@H](N)CC(=O)O,False
718
+ Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1,True
719
+ Cc1nc2ccc(Cl)nn2c1C(=O)c1ccc(Cl)cc1F,True
720
+ COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,True
721
+ COC(=O)c1ccc(O)c(C2CCCC2(C)C)c1,True
722
+ NC[C@H](O)C[C@@H]1NC(=O)[C@@H](N)Cc2cc(ccc2O)-c2ccc(O)c(c2)C[C@@H](C(=O)O)NC1=O,False
723
+ Cc1ncc(CN)c(N)n1,True
724
+ CCc1noc(C2CN=CNC2)n1,True
725
+ COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,True
726
+ CC(C)(Cc1cccc(CC(=O)NCc2cccc(-c3ccc(O)cc3)c2)c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1,False
727
+ O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1,True
728
+ c1ccc(OCC2CCC3CN(c4noc5ccccc45)CCN3C2)cc1,True
729
+ CCC[C@@H](C)C[C@H](CN)CC(=O)O,False
730
+ CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1,False
731
+ CC1(C)OB(CC#C[Si](C)(C)C)OC1(C)C,False
732
+ CC(NC(=O)C1CC1(C)c1ccc(C(F)(F)F)nc1)c1ccc(NS(C)(=O)=O)c(F)c1,True
733
+ Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,True
734
+ C[C@H](NS(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(OC(F)(F)F)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1)C(N)=O,False
735
+ CN1C[C@@H]2C(CN(Cc3ccc(F)c(Cl)c3)C(=O)c3cn(C)cn3)[C@@H]2C1,True
736
+ Cn1nccc1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1,True
737
+ O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCC3)CCN(C3=NC4C=CC(C(F)(F)F)=NC4S3)CC2)c1,False
738
+ [H]n1c(C(N)=O)c(Sc2cccc(F)c2)c2ncccc21,True
739
+ COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC,False
740
+ CCC[C@@H](C)C[C@H](N)CC(=O)O,False
741
+ CC(C)[C@H](N)C(=O)O[C@@H](C)C(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@@H]1F,False
742
+ CC(C)NCC(O)COc1cccc2ccccc12,True
743
+ COCCc1ccc(OCC(O)CNC(C)C)cc1,True
744
+ Cc1cc(Oc2c(C3CC3)nn(CS(C)(=O)=O)c2C)cc(C)c1C#N,False
745
+ Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1,True
746
+ O=C1CC2CCC1C=C2c1ccccc1,False
747
+ C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,True
748
+ CC1CCCC(C)N1Cc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1,True
749
+ OCC1C(O)C(O)C(O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2,True
750
+ CC(C)n1nc2c(c1-c1ccc(F)cc1)CCNCC2,True
751
+ CC1(C)C=Cc2c(ccc3c2OC[C@@]2(O)c4ccc(O)cc4O[C@@H]32)O1,False
752
+ COC(=O)Cc1cccc(CC(C)(C)N)c1,True
753
+ CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1,False
754
+ COCCCc1cc(CN(C(=O)C2CNCCC2c2ccn(C)c(=O)c2)C2CC2)cc(Br)c1C,False
755
+ CC(=O)CCc1ccccc1,True
756
+ CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1,True
757
+ C=CCC(N)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1,False
758
+ CCOC(=O)C(NC(=O)OC(C)(C)C)C(O)c1ccccc1,True
759
+ CCOC(=O)[C@H](Cc1ccc(OC)cc1)OCC,True
760
+ NC(CC(=O)O)c1ccccc1,True
761
+ c1ccc(CNC2CCCCC2NCc2ccccn2)cc1,True
762
+ Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)C3=CN(C)C=CC3)O2)c(=O)[nH]c1=O,False
763
+ CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,True
764
+ NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12,True
765
+ CC1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12,True
766
+ C1CC1NC1CC1,True
767
+ CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1.CS(=O)(=O)O,True
768
+ Cc1cc(O)cc(C)c1CC(N)C(=O)O,True
769
+ COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,True
770
+ COC[C@]12CNCC[C@@]1(c1ccc(Cl)c(Cl)c1)C2,False
771
+ C=CC1CC1(N)C(=O)O,True
772
+ Nc1ccn(C2COC(CO)S2)c(=O)n1,False
773
+ CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,False
774
+ Nc1ccsc1-c1ccc(Cl)cc1,True
775
+ CC(O)C1(c2cc(F)ccc2F)CO1,True
776
+ Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccccc1,True
777
+ COc1cc2c(cc1OC)[C@@H]1C[C@H](N)[C@@H](N3C[C@@H](CF)CC3=O)CN1CC2,False
778
+ O=C1CC(CF)CO1,True
779
+ C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,True
780
+ CCCCCCCCOc1ccc(-c2nnc([C@@](C)(N)CO)s2)cc1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F,True
781
+ CN(C)CCN(C)C1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1,False
782
+ Cc1nc(C#Cc2ccccc2)c(C)n1-c1ccc(F)cc1,True
783
+ COC(=O)C1C2C1S(=O)(=O)CC2(N)C(=O)OC,False
784
+ Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)ns1,True
785
+ O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2,True
786
+ FC(F)OC(Cl)C(F)(F)F,False
787
+ C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1[NH2+]2,False
788
+ CCc1cccc2c(CCO)c[nH]c12,True
789
+ CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1,True
790
+ CC#CC(CC(=O)O)c1ccc(O)cc1,True
791
+ FC(F)(F)c1ccc(-c2cccc(CBr)c2)cc1,True
792
+ CC(C)(C)OC(=O)N1C(C)(C)OCC1(C)C(=O)O,True
793
+ FC(F)(F)c1ccc(Nc2ncnc3sc(Cc4c(Cl)cccc4Cl)nc23)cc1,True
794
+ COC12C(COC(=O)N3CC3)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C,False
795
+ COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c2c1OC1(CCCC1)O2,True
796
+ N#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl,False
797
+ CCOC(=O)c1sc(N2CCOCC2)c(C#N)c1I,True
798
+ Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1,False
799
+ COCC(N)CCO,True
800
+ CCC(C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12,False
801
+ Cc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1,False
802
+ O=C(c1ccc(B(O)O)c(F)c1)N1CCCC1,True
803
+ CC1(C)CCCN(CCCOc2ccc(C3CCN(C(=O)c4ccc(CCC(=O)O)c5ccccc45)CC3)cc2)C1,True
804
+ CC1(C)CCCNC1,True
805
+ O=C(/C=C/C1CC=C(C(=O)O)c2ccccc21)OCc1ccccc1,False
806
+ NC(CCCC1OCCO1)C(=O)O,True
807
+ Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1,False
808
+ CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,False
809
+ CN1CCCC1Cc1c[nH]c2ccc(Br)cc12,True
810
+ CN1CCCC1CCC1OCCCO1,True
811
+ CN1CCCC1CCC1OCC(C)(C)CO1,True
812
+ CS(=O)(=O)OC1CN(Cc2ccccc2)C1,True
813
+ NCC1Cc2cc(F)cc(-c3c(Cl)cccc3Cl)c2O1,True
814
+ CC(=O)N1CC(Oc2cccc(F)c2)CC1C(=O)N1CCCN(C2CCC2)CC1,True
815
+ Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1,True
816
+ COC(=O)c1ccc(C2(N=C=O)CC2)cc1,True
817
+ CCC(O)(C(=O)NN)C(F)(F)F,True
818
+ CC[C@](O)(c1nnc(NCc2ccc3c(-c4ccc(F)cc4)cc(=O)oc3c2)o1)C(F)(F)F,False
819
+ c1ccc(CN2CCOC3CNCC32)cc1,True
820
+ COc1cc(OC)cc(-c2nc(-c3ccc(C(F)(F)F)cc3)n(C)c2-c2ccc3ccccc3c2)c1,True
821
+ Cc1csc(-c2n[nH]c(=O)c3ccccc23)c1,True
822
+ CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1ccc(C(=O)O)cn1)C[C@H]2c1ccc(C#N)cc1,False
823
+ Cc1cn(-c2ccc(C3=NC4(CCCC4)N(CC(=O)Nc4ccc(C(F)(F)F)cc4)C3=O)cc2)cn1,True
824
+ Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O,True
825
+ Cn1c(=O)c(Br)cc2cnn(-c3c(F)cccc3F)c21,True
826
+ N#Cc1cnn(-c2c(F)cccc2F)c1N,True
827
+ CC1(C)Cc2ccc3ccccc3c2O1,True
828
+ Oc1cccc2cc[nH]c12,True
829
+ CC(N)Cc1c[nH]c2c(OCc3ccccc3)cccc12,True
830
+ Cc1cccc(O)c1[N+](=O)[O-],True
831
+ C=C(N)Cc1c[nH]c2c(OCC(=O)N(CC)CC)cccc12,False
832
+ COc1ccc2cc(C(O)(c3c[nH]cn3)C(C)C)ccc2c1,True
833
+ CC(C)C(NC(=O)C1(NC(=O)NCCc2ccccc2)CCc2[nH]c3ccccc3c2C1)C(N)=O,True
834
+ CC(=O)C1C(C)CCCC1(C)C,True
835
+ COc1cc2[nH]c(N3CCc4c(ncnc4N4CCOCC4)C3)nc(=O)c2cc1OC,True
836
+ CC(C)C1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1,True
837
+ CC1(C)OC2CNCC2O1,True
838
+ CCCCCCCCCCOc1cc(C(=O)O)cc(OCCCCCCCCCC)c1OCCCCCCCCCC,True
839
+ CC(C)(C)OC(=O)NC(Cc1cncn1COCc1ccc2ccccc2c1)C(=O)O,True
840
+ CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,False
841
+ CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,True
842
+ Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,True
843
+ CCCC(NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1,True
844
+ O/N=C(Cl)/C(Cl)=N/O,True
845
+ O=C(OC1C(=O)OC(=O)C1OC(=O)c1ccccc1)c1ccccc1,True
846
+ CC(=O)NC1CCCC(C(=O)O)C1,True
847
+ CC(C)(N)c1ncon1,True
848
+ CC(=O)NC(C)c1ncc(F)cn1,True
849
+ CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(Br)cc12,True
850
+ O=C(O)C1CCc2nc(-n3cnnn3)ncc21,True
851
+ CCC[C@@H]1CC(=O)N([C@@H](CC)C(N)=O)C1,False
852
+ COc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC,True
853
+ CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O,False
854
+ O=C1CCC(N2Cc3cc(C4CCN(Cc5ccccc5)CC4)ccc3C2=O)C(=O)N1,True
855
+ c1c[nH]nn1,True
856
+ CC12CC3CC(C(=O)NC4CCC(N)CC4)(C1)CC(c1ccccc1)(C3)C2,True
857
+ CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,False
858
+ O=C(c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2cc(Cl)cc(Cl)c2O)cc1)N1CCCCC1,True
859
+ CCN(C(=O)CCSCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl,True
860
+ C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C4CCC4)cccc3S(C)(=O)=O)c3nc(-c4c(O)cccc4F)c(F)cc23)C[C@H]1C,False
861
+ Cc1cccc(C(C)c2cnc[nH]2)c1C,True
862
+ Cc1c(Br)ccc(C(C)c2c[nH]cn2)c1C,True
863
+ Cc1cccc(C(C)C(=O)CBr)c1C,True
864
+ Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1,True
865
+ OCC1CC1c1cccnc1,True
866
+ Cc1nc2cccnc2n2c(-c3cc(C4(O)CCCOC4)ccc3Cl)nnc12,True
867
+ O=[N+]([O-])c1nonc1-c1no[n+]([O-])c1-c1nonc1[N+](=O)[O-],False
868
+ C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,False
869
+ COC(=O)c1cc(Cl)c(Cl)c(Cl)n1,True
870
+ COc1ccc(C2CCC2)c2c1C(C(=O)NS(=O)(=O)c1cccc3nc(C)ccc13)CCO2,False
871
+ CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(N=C(N)N)cc2)NC(=O)OCc2ccccc2)cc1,False
872
+ COc1ccc(C[C@H]2NCCc3cc(OC)c(OC)cc32)cc1OC,True
873
+ CC(C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CCC(C)(O)CC5)c4n3)cc(OC(F)F)c2C1=O,True
874
+ CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,False
875
+ Cc1cc2c(CCc3sc(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)noc2cc1OCC(=O)O,True
876
+ CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,False
877
+ CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnn2ccnc12,False
878
+ CC(C)(C)OC(=O)NC(CC1CCNC1=O)C(N)=O,False
879
+ O=C(O)c1cnc2c(c1)OCCC1(CC1)N2,True
880
+ Clc1ccc2[nH]ccc2c1Cl,True
881
+ Brc1cc(N(c2ccccc2)c2ccccc2)ccc1N(c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1Br,True
882
+ N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,True
883
+ COC1C(OP(=O)([S-])OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2OP(=O)([O-])OCC2OC(n3cc(C)c(=O)[nH]c3=O)CC2O)C(CO)OC1n1ccc(N)nc1=O,False
884
+ OCC12CCCN1CC(F)C2,False
885
+ O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1,True
886
+ O=C(O)c1ccc2c3n(nc2c1)[C@@H]1[C@H](CO3)N(CC2CC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,False
887
+ O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,False
888
+ CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1,False
889
+ Cn1cc[nH]c1=S,True
890
+ O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,False
891
+ C1CNC2CNCC2C1,True
892
+ CC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(N[C@@H]3CCOC3)nc2C1,False
893
+ Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,True
894
+ Clc1nc(Cl)c2cccnc2n1,True
895
+ CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,False
896
+ CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,False
897
+ C[C@H](O)[C@H](O)[C@H]1CNc2nc(N)[nH]c(=O)c2N1,False
898
+ CNc1cc(OC)c(C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@@H]2C)cc1Cl,False
899
+ C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,False
900
+ COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1,False
901
+ c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1,False
902
+ N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1O)[C@@H]2C(=O)O,False
903
+ O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,True
904
+ NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,False
905
+ N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,True
906
+ O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,True
907
+ COc1ccc2cccc(CCNC(C)=O)c2c1,True
908
+ CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O,True
909
+ CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N,True
910
+ CC1(F)C(=O)OC(CO)C1O,True
911
+ CC(C)NCC(O)COc1cccc2ccccc12,True
912
+ CC[C@@H](C(N)=O)N1CCCC1=O,False
913
+ Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,False
914
+ Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,True
915
+ CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2,False
916
+ CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,False
917
+ Cn1c(O)c(N=NC(N)=S)c2ccccc21,False
918
+ C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,False
919
+ CC(C)(CC1(c2ccc(-c3cnn(C4CC4)n3)cc2)NC(=N)N(C(COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O)C(F)(F)F,False
920
+ CC(C)(C)S(=O)(=O)NCC1CCC(Nc2nc3ccc(F)cc3o2)CC1,True
921
+ CC1OC(O)C(F)C(O)C1O,True
922
+ CC(=O)OC1C=COC(C)C1OC(C)=O,False
923
+ CC(C)(C)OC(=O)N1CCc2cc([N+](=O)[O-])c(=O)[nH]c2CC1,True
924
+ CNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1cc(Br)nn1-c1ncc(Cl)cc1Cl,True
925
+ C=C1CC2C(O)Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)CC4C(O)C5C(=O)OCC(C)SSc4ccc([N+](=O)[O-])cn4)c(OC)cc3C(=O)N2C1,False
926
+ COc1ccc(C(O)c2ccc(Br)cc2)cc1,True
927
+ OC1CNCCC12Cc1ccccc1CN2,False
928
+ CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,True
929
+ CS(=O)(=O)c1ccc(C(O)C(N)CO)cc1,True
930
+ O=S(=O)(Cc1ccccc1)S1(C(F)(F)F)c2ccccc2-c2ccccc21,False
931
+ CCc1cc(C)cc(CC)c1-c1cc(C)c2c(n1)C(O)CC2,True
932
+ NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21,False
933
+ CC[C@H](C)[C@@H](C(=O)NC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)N(C)C(=O)c1ccccc1)C(C)C,False
934
+ COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1C[C@@H]2OCCO[C@@H]2C1,False
935
+ Cn1cc(-c2cn(C)c(=O)c3ccccc23)c2ccccc2c1=O,True
936
+ CC(C)(C)n1cnc2c(N)nc3ccccc3c21,True
937
+ C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12,False
938
+ COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC,True
939
+ CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,False
940
+ Cc1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1,False
941
+ c1ccc(-c2nnn[nH]2)cc1,True
942
+ O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,True
943
+ OC1COC2OCCC12,True
944
+ CCCN(C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)C(CC(=O)c1nc(C(=O)OC)cs1)C(C)C,True
945
+ CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,True
946
+ NC(CO)c1ccccc1,True
947
+ CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1,True
948
+ CC(O)Cc1ccc2oc(=O)[nH]c2c1,True
949
+ C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O,False
950
+ C[C@@H](Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO,False
951
+ Br.COC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2F)CC1,True
952
+ [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC,True
953
+ O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1,True
954
+ CNCCC(Oc1cccc2ccccc12)c1cccs1,True
955
+ Cc1ccc(-c2ncccn2)c(C(=O)N2[C@H]3CC[C@@H](COc4ccc(F)cn4)[C@@H]2CC3)c1,False
956
+ CC(=O)Nc1cc2c(cn1)COc1cc(OCC(C)(N)CC(C)C)ccc1-2,False
957
+ CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,False
958
+ Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1,True
959
+ Cc1ccc(S(=O)(=O)N=S(=O)(F)c2ccc(Cl)cc2)cc1,False
960
+ O=C(O)C1CC=CCC1,True
961
+ CNC(=O)c1cc(C(=O)NC2C3COCC32)cc2c1OC(C)C2c1ccccc1,False
962
+ Cc1ccc2c(c1)C(=O)CC(C)C2,True
963
+ CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,False
964
+ CC(C)c1cccc(C(C)C)c1O,True
965
+ COc1ccc2ncc(F)cc2c1,True
966
+ Cc1ccc(NCc2c[nH]c3ccccc23)cc1,True
967
+ CNC1(c2ccccc2Cl)CCCCC1=O,False
968
+ CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,False
969
+ CC(C)C[C@H](CN)CC(=O)O,True
970
+ COc1ccc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)[nH]c4c3)CC2)cn1,True
971
+ Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F,False
972
+ COc1cc(OC)nc(Sc2cccc3c2C(=O)OC3C)n1,True
973
+ CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O,False
974
+ NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1,False
975
+ CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1,True
976
+ O=C(CCc1ccc(CCC(=O)NCC(O)CO)c2ccccc12)NCC(O)CO,True
977
+ COCc1nn2c(CN3CC(CCC(F)(F)F)=CC3=O)c(C)nc2s1,False
978
+ CC1CC(C(=O)O)CCC1C(=O)c1ccccc1,False
979
+ CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1,False
980
+ Cn1cc(Nc2nccc(Cl)n2)cn1,True
981
+ CC1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(C4CC4C(=O)O)cc3F)cc2n1,True
982
+ CC(C)c1cccc([C@H](C)C2CC2)c1O,False
983
+ CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1,True
984
+ N#Cc1ccc2c(c1)C1CCCN(C(=O)c3ccc4[nH]cnc4c3)C1C2,False
985
+ CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12,False
986
+ O=C(O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21,False
987
+ CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O,True
988
+ CNCCOc1ccccc1C1(Nc2nccn(-c3cc(C(=O)NC4CC4)cc(F)c3C)c2=O)CC1,False
989
+ COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1,False
990
+ COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1,False
991
+ CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,True
992
+ Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12,True
993
+ Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1,True
994
+ Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12,True
995
+ Cc1cc(O)cc(N(C)C)n1,True
996
+ C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO,False
997
+ CC(Cc1c[nH]c2ccccc12)NCC(F)(F)CO,True
998
+ COC(=O)c1cc(F)cc2c1C(=O)C(c1ncnn1C)C(c1ccc(F)cc1)N2,True
999
+ CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)C2O,False
1000
+ CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21,False
1001
+ Cc1ncc(CN)c(N)n1,True
1002
+ COc1ccccc1C(O)C(=O)O,True
1003
+ CC(C)(C)OC(=O)N1CC12COC(C)(C)OC2,False
1004
+ COc1ccc(-n2nc(C)cc(C(=O)C3C(=O)CCCC3=O)c2=O)cc1OC,True
1005
+ [H][C@@]12CCCC[C@]1([H])N(C(=O)[C@@H](NC(=O)OC)C(C)C)[C@H](c1nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@]9([H])CCCC[C@]9([H])N8C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c7c6)c4)CC5)cc3[nH]1)C2,False
1006
+ CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F,False
1007
+ O=c1c2nc(Br)n(C3OC4COP([O-])(=S)OC4C3O)c2nc2[nH]c(-c3ccccc3)cn12,False
1008
+ O=C(O)c1c(Cl)cc2c(c1Cl)CCNC2,True
1009
+ [H][C@]1(c2ccc(C#Cc3ccccc3)cc2)[C@@H](CN(C)C)N2C[C@H](O)[C@H](O)CN(C(=O)Nc3ccc(OC)cc3)C[C@]21[H],False
1010
+ [H][C@]12CSC(N)=N[C@@]1(c1cc(NC(=O)c3cnc(C(F)F)cn3)ccc1F)CO[C@@H]2C,False
1011
+ CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O,False
1012
+ O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,True
1013
+ Fc1ccccc1Cc1nc(-c2nc(C(F)(F)F)n[nH]2)cn2ccnc12,True
1014
+ CC(c1ccccc1)N1C(=O)C2C(C1=O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1,True
1015
+ O=C(O)c1cnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cc(F)cc5Cl)noc4C4CC4)cc3Cl)C2)c(F)c1,True
1016
+ COc1cc(C(C)[Hg])c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O,False
1017
+ CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1,True
1018
+ CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1,False
1019
+ O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,False
1020
+ CCC(NC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc(OC)c2C(F)F)CC1,False
1021
+ O=c1ccn2nc3n(c(=O)c2c1OCc1ccccc1)CCOC3,False
1022
+ CC1CCOC2Cn3c([S])c(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,False
1023
+ CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,False
1024
+ Cn1cncc1C(N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,True
1025
+ COCCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1,True
1026
+ O=C(O)Cc1c2n(c3c(F)cccc13)CC(n1nncc1Cc1ccc(F)cc1)CC2,False
1027
+ CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,False
1028
+ CC1CC2CSC(NC(=O)c3ccccc3)=NC2(c2nc(N)cs2)CO1,False
1029
+ CC1CC(C(=O)O)CCC1C(=O)N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12,False
1030
+ CCOC(=O)C(Br)CCC(Br)C(=O)OCC,True
1031
+ CCOC(=O)/C(=C\NC1CC1)C(=O)c1cc(F)c(F)cc1F,False
1032
+ CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,True
1033
+ COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl,True
1034
+ C1CC2CNC1CO2,True
1035
+ CCOCc1[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)cn3)o2)c(O)c1-c1c(OC)cccc1OC,False
1036
+ CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,True
1037
+ O=C1c2ccc(Cl)cc2CCc2ccc(O)cc21,True
1038
+ CCC(C)C(C(CC(=O)N1CCCC1C(=O)NC(CS[Tl])C(N)=O)OC)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)CCl,False
1039
+ CNC1CCN(c2cc(NCC3CC3)nc(N)n2)C1,True
1040
+ CCCCCCCC(CCCCCCC)OC(=O)CCCN(CCCC(=O)OC(CCCCCCC)CCCCCCC)C(=O)SCCCN(C)C,False
1041
+ CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)CO2,True
1042
+ N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,True
1043
+ Cn1cc(N)cn1,True
1044
+ CC(=O)OCCC(Cl)C(C)=O,True
1045
+ CCOC(=O)C(C)NP(=O)(COC1C=C(F)C(n2cnc3c(N)ncnc32)O1)Oc1ccccc1.[K],False
1046
+ CC(C)C(=O)OCC1OC(n2ccc(NO)nc2=O)C(O)C1O,False
1047
+ Nc1ncnc2c1ncn2C1OC(C(=O)O)C(O)C1F,True
1048
+ CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1,True
1049
+ CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1,False
1050
+ CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)OC(C)(C)C,True
1051
+ CC1CC(C(=O)O)CCC1C(=O)N1CCC2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12,False
1052
+ CC(C)(O)Cc1ccc(Br)cn1,True
1053
+ NC(=O)c1[nH]cnc1N,True
1054
+ C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](O)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,False
1055
+ O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O,True
1056
+ NCCCCCCOCC(F)(F)c1ccccc1,True
1057
+ CCCCCCCC(=O)CCc1ccc(O)c(OC)c1,True
1058
+ Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O,True
1059
+ CNCCc1ccccn1,True
1060
+ Nc1cnn2c1C(=O)NCC2,True
1061
+ Nc1c([N+](=O)[O-])nc([N+](=O)[O-])c(N)[n+]1[O-],True
1062
+ CN1CCC(N)C(F)C1,True
1063
+ COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc5[nH]c(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)nc5c4)c4c3C3CCC4C3)cc2)[nH]1)C(C)C,False
1064
+ CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1,True
1065
+ Cc1coc2ccc(O)cc12,True
1066
+ CC(C)C(=O)OC(OC(=O)NCC(CC(=O)O)c1ccc(Cl)cc1)C(C)C,False
1067
+ CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(Cl)C1O)Oc1ccccc1,False
1068
+ CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1,False
1069
+ N#Cc1cccc2c(OC3CCC(NC(=O)c4cccc(F)c4)CC3)ccnc12,True
1070
+ CC1COCCN1c1cc(C2(S(C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1,True
1071
+ CC1COCCN1c1cc(C2(S(C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1,True
1072
+ C#CC1(CO)OC(n2cnc3c(N)nc(F)nc32)CC1O,False
1073
+ CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,True
1074
+ CN1C(=O)N=NC1=O,True
1075
+ ClC1=CC(Cl)Nc2[nH]ncc21,False
1076
+ CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,True
1077
+ NC1CCC(F)CC1,True
1078
+ C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,False
1079
+ CCOC(=O)C(C)NP(=O)(COC1C=C(F)C(n2cnc3c(N)ncnc32)O1)Oc1ccccc1,False
1080
+ NC(=O)C1CCC(c2ccc(OCc3ccccc3F)cc2)N1,True
1081
+ Cc1cc(CC(C)C)ccc1CCC=O,True
1082
+ Nc1cc(-c2ccnn2C2CCCCO2)ccc1Cl,True
1083
+ CC(C)c1cc(-c2ccc3c(c2)C(N)CO3)cc(C(O)Cn2ccc3cccc(C(=O)O)c32)c1,True
1084
+ CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,False
1085
+ CC1(C)C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(Br)C2S1=O,True
1086
+ CC1(O)CCCC1N,True
1087
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1088
+ CC(C(=O)O)c1ccccc1,True
1089
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1090
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1091
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1092
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1093
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1094
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1095
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1096
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1097
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1098
+ CC(C)(C)OC(=O)CC1CC(CO)OC(C)(C)O1,True
1099
+ Cc1c(C(O)CN2CCN(CC(O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O,True
1100
+ Nc1ncnn2c(C3(O)OC(COCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)ccc12,False
1101
+ Nc1nc(F)nc2[nH]cnc12,True
1102
+ CC(Oc1cc(-c2ccn(C3CCNCC3)n2)cnc1N)c1c(Cl)ccc(F)c1Cl,True
1103
+ O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,True
1104
+ CCOc1cc(CN2CCN(C)CC2)cc(CNc2ccc(Cl)cc2C(=O)Nc2ccc(C(=N)N)cc2)c1OCC(=O)O,True
1105
+ CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1,True
1106
+ CCOC(=O)COc1cc(C)c(CCNC(C)C(O)c2ccc(O)cc2)cc1C,True
1107
+ C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5,False
1108
+ O=[N+]([O-])OCC1(CO[N+](=O)[O-])CCC1(CO[N+](=O)[O-])CO[N+](=O)[O-],False
1109
+ COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1,True
1110
+ CC(C)(C)C1NC(=O)OC2CCCC2OC/C=C/C(F)(F)c2nc3ccccc3nc2OC2CC(C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C(F)F)N(C2)C1=O,False
1111
+ CC(C)(C)C1NC(=O)OC2CCCC2OC/C=C/C(F)(F)c2nc3ccccc3nc2OC2CC(C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C(F)F)N(C2)C1=O,False
1112
+ COc1ccc(C(C)(C)c2cnc(SCCOc3ccc(-n4ccnc4)cc3)n2-c2ccc(F)cc2)cc1OC,False
1113
+ NC(=O)c1nc(F)cn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)c1=O,False
1114
+ N#Cc1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3CCO)nn12,True
1115
+ CC1c2cccc(CCC(C)(C)O)c2CC(CO)N1C(=O)Cc1c(Cl)cccc1Cl,False
1116
+ COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2,True
1117
+ O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C2O)c(=O)[nH]1,False
1118
+ CC1N=C(c2ccccc2F)c2cc(Br)ccc2-n2cnc(C(=O)O)c21,True
1119
+ CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)ccc3C)c(F)c12,True
1120
+ CC(=O)CCCCCC/C=C/C=C\CCC(C)(C)C,True
1121
+ C=C(C)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C,True
1122
+ CC(C)CC(NC(=O)OC(C)(C)C)C(=O)C1(C)CO1,True
1123
+ Ic1cnc2c(c(C3CCCCC3)nn2Cc2ccccc2)c1-c1ccccc1,True
1124
+ O=C(Nc1cnc(OCCO)cn1)/C(=C\C1CC(F)C(F)C1)c1ccc(S(=O)(=O)C2CC2)cc1,False
1125
+ CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1,False
1126
+ O=C(O)C1NCCC1CCCB(O)O,False
1127
+ O=C=NCN=C=O,True
1128
+ Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,True
1129
+ Nc1nc(=O)n(C2CSC(CO)O2)cc1F,False
1130
+ Nc1ccn(C2CSC(CO)O2)c(=O)n1,False
1131
+ CC1c2cccc(CCC(C)(C)O)c2CC(CO)N1C(=O)Cc1c(Cl)cccc1Cl,False
1132
+ Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1,True
1133
+ Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1,True
1134
+ CCCCC/C=C\C/C=C\CCCCCCCCN(C)CCCCCCCC/C=C\C/C=C\CCCCC,True
1135
+ Nc1ccn(C2CSC(CO)O2)c(=O)n1,False
1136
+ CC(C)(C)OC(=O)N1CC(F)CC1C(=O)O,True
1137
+ CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,True
1138
+ CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1,True
1139
+ Nc1nonc1C(=O)O,True
1140
+ CC(C)(C)N/[N+]([O-])=N\OC1CCN(c2ccc(C#N)cn2)CC1,False
1141
+ CC(=O)OC1C=CC(O)C1,True
1142
+ CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1,True
1143
+ CNC(C)(F)C(C#N)N(C)P,False
1144
+ N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)C(F)C3)c2c1,True
1145
+ CN(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F,True
1146
+ CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2cccc(C(F)F)n2)ccn1,True
1147
+ CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(N2CC3C(C2)C3n2cnnc2)cc1F,False
1148
+ CC(=O)OC1CSC(COC(=O)c2ccccc2)O1,False
1149
+ C/C=C1\CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1,False
1150
+ CC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(C(C)O)[nH]n1,True
1151
+ CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F,True
1152
+ CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F,True
1153
+ NS(=O)(=O)C1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1,False
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1
+ smiles,is_solved
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3
+ C#CCOC1=C(C=C(C(=C1)N2C(=O)N3CCCCC3=N2)Cl)Cl,False
4
+ CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2C(=O)NCS2,True
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11
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12
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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
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20
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21
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22
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23
+ CN1N=NC2C=CC(C(O)C3C=CC(Cl)=CC=3)=CC1=2,True
24
+ CNC1C(N)=CC=C(C(O)=O)C=1,True
25
+ CC(N)C(NC(C(O)=O)CCC(N)=O)=O,True
26
+ CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C,True
27
+ C1=CSC(=C1)C(=O)C2=C(N(C3=C2C=C(C=C3)Cl)C(=O)N)O,True
28
+ C1CCC(=C(C1)CC(=O)O)N2C(=O)C=CC(=N2)C3=C4C=CC=CN4N=C3C5=CC=CC=C5,False
29
+ C1CCN([C@H](C1)CCO)C(=O)/C=C/C2=C3C=CC=CN3N=C2C4=CC=CC=C4,True
30
+ CC1(C(C(O)=O)C1/C=C(\Cl)/Cl)C,True
31
+ C1CCN([C@H](C1)CCO)C(=O)/C=C/C2=C3C=CC=CN3N=C2C4=CC=CC=C4,True
32
+ CCOC(/C=C/C1C(C2C=CC=CC=2)=NN2C=1C=CC=C2)=O,True
33
+ C1C=CC(OC2C=CC=C(C=O)C=2)=CC=1,True
34
+ CCCCOC(/C(/C)=C/C1C=CC(C)=CC=1)=O,True
35
+ C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F,True
36
+ COC(C(C1C=CC=CC=1)C1NCCCC1)=O,True
37
+ C1N=NNC=1,True
38
+ CN1CC[C@@]23C=CC(=O)C[C@@H]2OC4=C(C=CC(=C34)C1)OC,True
39
+ CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC,True
40
+ CCOC(C1CC(OS(C)(=O)=O)C2OC(OC2C=1)(CC)CC)=O,True
41
+ CC1C=CC(N(C2C=CC(C3C=CC(N(C4C=C(C)C=CC=4)C4C=CC=CC=4)=CC=3)=CC=2)C2C=CC(C3C=CC(N(C4C=C(C)C=CC=4)C4C=CC=CC=4)=CC=3)=CC=2)=CC=1,True
42
+ CC[C@@]1(CCC(=O)NC1=O)C2=CC=C(C=C2)N,False
43
+ CCN(CCCCOC(=O)C1=CC(=C(C=C1)OC)OC)C(C)CC2=CC=C(C=C2)OC,True
44
+ C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,True
45
+ CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O,False
46
+ CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC,True
47
+ C1CN(CCN1)C2=NSC3=CC=CC=C32,True
48
+ C1C[C@H](O[C@@H]1COC2=CC=C(C=C2)F)C#CCCN(C(=O)N)O,True
49
+ CC(C(O)CN1CCCCC1)(C)C,True
50
+ C1CCC(=O)CC(=O)C1,True
51
+ C1C=CC2C(N(C(=O)C=2C=1)C1C(=O)NC(=O)CC1)=O,True
52
+ CCCCC(N1C(=O)C(CC2C=CC=CC=2)NC(=O)C1C(C)C)C(NC1CCCCC1)=O,True
53
+ COC1C=CC(C/C(/O)=C2/C(=O)N(CC3C=CC(OC)=CC=3)C(CC3C=CC=CC=3)C/2=O)=CC=1,True
54
+ CC(C(N1C(=O)C(OC2C=CC=CC=2)C1C1C=CC=CC=1)C(O)=O)C,False
55
+ C1C=C(OCCNCC(C2C=CC=CC=2)O)C=CC=1CC(N)=O,True
56
+ CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC,True
57
+ CC1C(C2C=CC(C(O)=O)=CC=2)=CC=C(N2C(=O)CCC2)C=1,True
58
+ CC(NC(C1NCCN(C(OC(C)(C)C)=O)C1)=O)(C)C,True
59
+ CN1CC2=C(C=CC(=C2)C(=O)N3CCC(CC3)C4CCNCC4)N[C@H](C1=O)CC(=O)O,False
60
+ CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)OCOC(=O)C(C)(C)C,True
61
+ CC12CCC(=O)C1CC2,False
62
+ CC12CCC(O)(C)C1CC2,False
63
+ CC12CCC1(S(C1C=CC=CC=1)(=O)=O)C(O)(C)CC2,False
64
+ CC(=O)CCC1=CC2=C(C=C1)C=C(C=C2)OC,True
65
+ C1C=C2SC(N(CC(N3CCN(N)CC3)=O)C2=CC=1Cl)=O,True
66
+ C1C[C@@H](C2=C(C1)C3=C(C=C2)OCO3)CN4CC[C@H](C4)C5=CC=CC=C5,False
67
+ CC(C1C(C2C=CC=CC=2)=NN2C=1C=CC=C2)=O,True
68
+ CC1=C(C2=C3[C@@H](CN(C3=CC(=C2N1)OC(=O)N4CCN(CC4)C)C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)CBr)C(=O)OC,False
69
+ C1C=C(O)C=CC=1CC(N)=O,True
70
+ CC(C1C(C)2C(C3C(CC2)C(C)2C(CC(OC(C)=O)CC2)=CC3)CC1)CCCC(O)=O,False
71
+ CCC1C(OC)(OC)C=CC(=O)C1,False
72
+ COC1C=C2C=C(NC2=CC=1)C(O)=O,True
73
+ CCCC1N(CC2C=CC(N3C(C4NN=NN=4)=CC=C3C)=CC=2)C2C(=C(C=CN=2)C)N=1,False
74
+ CCOC(C1C=CC(N2C(C#N)=CC=C2C)=CC=1)=O,True
75
+ C1C(F)=C(F)C=C(F)C=1C(O)=O,True
76
+ CCOC(C(NC(C(NC(C(SC(C)=O)C(C)C)=O)1CCCC1)=O)CC1C=CC(OC)=CC=1)=O,True
77
+ C1C2=CC(OC)=C(OC)C3=C2C(CC2C=C(OC)C(OC)=CC=23)N(C)C1,True
78
+ C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl,True
79
+ C1=CC2=C(C3=C(C2(CC4=CC=NC=C4)CC5=CC=NC=C5)C=CC=N3)N=C1,False
80
+ CCC(=O)O[C@H](C(C)C)O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3,False
81
+ CC(NC(CN1C(=O)C(NC(NC2C=C(Cl)C=CC=2)=O)CC(C2C=CC=CC=2)C2C1=CC(C)=CC=2)=O)(C)C,False
82
+ CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)[O-])C3CCCCC3,False
83
+ CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO,True
84
+ C1C[C@H](C[C@H]1N2C=NC3=C(N=CN=C32)N)O,True
85
+ CCC(C(N1SC2C=CC=CC=2C1=O)C(O)=O)C,True
86
+ CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O,True
87
+ C(O)(C(O)=O)C(C1C=CC=CC=1)NC(C1C=CC=CC=1)=O,True
88
+ COC1C=CC2C(CCCC=2C=1OC)=O,True
89
+ C1=CC=C2C=C(C=CC2=C1)C3=NC4=CC=CC=C4C(=C3)Cl,True
90
+ CC1=CC2=C(C=C1)OC(=N2)N[C@@H](CC3CCCCC3)C4=CC=CC=N4,True
91
+ CC(C#CC1=CC(=CC=C1)OC2=CC=C(C=C2)F)N(C(=O)N)O,True
92
+ COC1=CC(=C(C=C1)OC)CCC2=CC(=C(C=C2)O)C(=O)OC,True
93
+ CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)C,True
94
+ C1C=C(F)C=CC=1CC1C=C(CCC(O)=O)C=C(CCN=S([O-])(C2C=CC(Cl)=CC=2)=O)C=1,False
95
+ CC(=O)C1=CC(=C(C=C1)NS(=O)(=O)C)OC2=C(C=C(C=C2)F)F,True
96
+ COC1=C(C=C(C=C1)C(=O)NC2=C(C=NC=C2Cl)Cl)OC3CCCC3,True
97
+ CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,True
98
+ CC1C(O)(C(COC(C)=O)=O)C(C)2C(C3C(CC2)C(C)2C(=CC(C=C2)=O)CC3)C1,False
99
+ CCNC(C1C2OC(OC2C(N)C1)(C)C)=O,False
100
+ C1C=C(C(F)(F)F)NC(=O)C=1,True
101
+ CC(CO)CC(OC(C)(C)C)=O,True
102
+ CCCC(C1C=NC2C(OC)=CC=CC=2C=1NC1C=CC=CC=1C)=O,True
103
+ CCCC(C1C=NC2C(OCCO)=CC=CC=2C=1NC1C=CC=CC=1C)=O,True
104
+ CCCC(C1C=NC2C(O)=CC=CC=2C=1NC1C=CC=CC=1C)=O,True
105
+ CC(C)NC[C@H](C1=CC=C(C=C1)NS(=O)(=O)C)O,True
106
+ CC(C1C=C(C(C)C)C(CC(NS(OC2C(C(C)C)=CC=CC=2C(C)C)(=O)=O)=O)=C(C(C)C)C=1)C,False
107
+ CC(CN(C(NC(C)(C)C)=O)CC(O)C(N(CC1C=CC=CC=1)CC1C=CC=CC=1)CC1C=CC=CC=1)C,True
108
+ C1CCN(C1)C2=NC(=NC3=C2C4=CC=CC=C4N3CCN5CCOCC5)N6CCCC6,False
109
+ CCCCCNC(=O)C1=COC(=N1)C2C3CCC(C2CC4=CC=CC=C4CCC(=O)O)O3,False
110
+ CC(C)C[C@@H](CC(=O)O)CN,True
111
+ CCNC1C(N2CCNCC2)=NC=CC=1,True
112
+ C[C@H]1C[C@](CCO1)(C2=CSC(=C2)SC3=CC4=C(C=C3)N(C(=O)C4)C)O,True
113
+ C1C=CC(C(O)CN)=CC=1,True
114
+ CCCCCCCCCCCO,True
115
+ CC(=O)NC1=C(NC(=O)N(C1=O)C)N,True
116
+ C[C@@H](C(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C)O,False
117
+ CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC,False
118
+ CC1C(COC(C)=O)=NC=CC=1OCC(F)(F)F,True
119
+ CCOC(=O)[C@H](CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC4=C(C(=O)C45CCCCC5)Br,False
120
+ CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N,True
121
+ C1C(C#N)=CC(Cl)=CC=1O,True
122
+ C1CN(CCN1)C2=C3CNC(=O)N(C3=CC=C2)CC4=CC(=CC=C4)F,True
123
+ CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2C3=CC=C(C=C3)C#N)CC4=CC(=CS4)C(=O)O)C5=CC(=CC(=C5)Cl)Cl,False
124
+ CC12C(O)CCC1C1C(C3C=CC(O)=CC=3CC1CCCCCCCCC[S+]([O-])CCC(F)(F)C(F)(F)F)CC2,False
125
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F,False
126
+ C1C=CC(NC(NC2C=CC(C3C=CC(C(C4C(C(O)=O)CCC4)=O)=CC=3)=CC=2)=O)=CC=1,True
127
+ C1C=C(S(NC(C(C(F)(F)F)C2C=C(F)C=C(F)C=2)CO)(=O)=O)SC=1Cl,True
128
+ COC1C=C2C(CCN(C(C(F)(F)F)=O)CC2)=CC=1,True
129
+ COC1C=CC(Br)=C(CCNCC(OC)OC)C=1,True
130
+ CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)NCC(=O)O,True
131
+ CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O,True
132
+ CCCCCCCCC1C=CC(C2CC(N)(CO)CC2)=CC=1,False
133
+ CC(OC(NC1C=CC(C2C3C(N)=NC=CC=3SC=2)=CC=1)=O)(C)C,True
134
+ C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N,True
135
+ C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)[O-])COC(=O)/C=C/C6=C(C=CC(=C6)[O-])NC(=O)/C=C/C(=O)O)C)(C)C,False
136
+ C1CC2CNCC1O2,True
137
+ CC1OC2C(=C(O)C=C(C(OC)=O)C=2)C=1,True
138
+ CC1C2C(=NC=CC=2OC2C(F)=CC(NC3C=C(Cl)N=C(N)N=3)=CC=2F)NC=1,True
139
+ CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F,True
140
+ CC1=NC2=CC=CC=C2C(=C1)COC3=CC=C(C=C3)[C@@]4(CCN(C4=O)[C@H](CC(C)C)C(=O)NO)N,False
141
+ CN1C(=O)CC2C(=CC(Br)=CC=2)C1,True
142
+ CC1=C(C2=C(C=C1)N=C(NC2=O)N)SC3=CC=NC=C3,False
143
+ CC1N(C)C2C(=C(O)C=C(C(N(C)C)=O)C=2)N=1,True
144
+ COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3,True
145
+ CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C,False
146
+ CC(C)[C@]1(C(=O)NC(=N[C@H]2C[C@@H]3CC[C@H]2C3)S1)C,False
147
+ C1C[C@H](N(C1)CCCC(=O)O)COC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl,True
148
+ CC(OC(N1C(COC2C=CC(OC3C=CC(Cl)=CC=3)=CC=2)CCC1)=O)(C)C,True
149
+ C1[C@@H]([C@H](CN1CC2=CC=CC=C2)C(=O)O)C3=CC=CC=C3,True
150
+ CC[C@@H]1[C@@]([C@H]2[C@H](C(=NC(=O)C)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=N/OCC4=CN=C(C=C4)N5C=CC=N5)/CO2)C)C)C)(C)O,False
151
+ C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N,True
152
+ CCCC(CO)C,True
153
+ C1C=C(S(NC(C(C(F)(F)F)C2C=C(F)C=C(F)C=2)CO)(=O)=O)SC=1Cl,True
154
+ C[C@@H]1CC[C@@H](C(=O)CN1S(=O)(=O)C2=CC=CC=N2)NC(=O)[C@H](CC(C)C)NC(=O)C3=CC4=CC=CC=C4O3,False
155
+ CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)CN(CC(=O)O)C(=O)OC4=CC=C(C=C4)OC,True
156
+ CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N,True
157
+ CC(C)OC1=C(C=C(C=C1)C(=O)NC2=CC(=C3CCNCC3=C2Cl)Cl)C(=O)C,True
158
+ CC1=C(C=CC(=C1)F)[C@H]2CNCCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F,True
159
+ C1C=C(NC2N=C(NC3C=CC(CCNC4N=C(NCCO)N=C(NC5C=C(N)C=CC=5)N=4)=CC=3)N=C(NCCC3C=CC(N)=CC=3)N=2)C=C(N)C=1,False
160
+ CC1(CCN(CC1)C2=NC=CC(=C2)C(=O)O)NCC(=O)N3[C@H](CC[C@H]3C#N)C#C,False
161
+ CC(OC(NC1CCC(C(O)=O)CC1)=O)(C)C,True
162
+ C#CCOC1C(C(OC)=O)=CC(Cl)=C(NC(Cl)=O)C=1,True
163
+ C1C=C2/C(/CC(NC2=CC=1Cl)C(O)=O)=C1/C(=O)N(C2C=CC=CC=2)CC/1,False
164
+ CC(NC1C(OCC(O)(CNC2CCN(CC3C=CC(Cl)=CC=3)CC2)C)=CC(O)=CC=1)=O,True
165
+ C[C@H]1C[C@](CCO1)(C2=CSC(=C2)SC3=CC4=C(C=C3)N(C(=O)C4)C)O,True
166
+ CC1C=CSC=1C1N(C)N=C(C2C(F)=CC=CC=2Cl)N=1,False
167
+ CC1C(Br)=CSC=1C1N(C)N=C(C2C(F)=CC=CC=2Cl)N=1,False
168
+ C[C@@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O,False
169
+ CC1C(CS(C2NC3C=CC=CC=3N=2)=O)=NC=CC=1OCCCOC,True
170
+ CC1(C(=O)N(C(C(O)CNC)C2C=C(F)C=CC=2)C2C(F)=CC=CC1=2)C,True
171
+ CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,True
172
+ C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N,True
173
+ C1[C@@H]([C@H](CN1CC2=CNC3=C2N=CNC3=O)O)CO,True
174
+ C1C=CC2S(N(C(=O)C=2C=1)CC(NC1C=CC(O)=CC=1)=O)(=O)=O,True
175
+ CC1C=C(OC2C(C3CC3)=NN(CS(C)(=O)=O)C=2C)C=C(C)C=1C#N,False
176
+ CC1(C2CC1CC(C2N)CCO)C,True
177
+ CC(C)(C[C@@H](C(=O)NC1(CC1)C#N)N[C@@H](C2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F)F,False
178
+ CC1C=CC(C(NC2CC2)=O)=CC=1C1C=CC2C(N3CCOCC3)=NN=CC=2C=1,True
179
+ CNC(C1C=CC(C2C(Cl)=C(Cl)C=C(Cl)C=2)=C(N)N=1)=O,True
180
+ CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O,True
181
+ CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN,True
182
+ C1C=C(CCC(O)COC2C=CC(C3SC(S(N)(=O)=O)=CC=3)=CC=2)C=NC=1,True
183
+ CN1CCN(CC1)C2=CC=CC3=NC(=C(N32)CO)CN(C)[C@H]4CCCC5=C4N=CC=C5,True
184
+ C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O,True
185
+ CC(C)C[C@@H](CC(=O)O)CN,True
186
+ C(O)C1CSC2N(C(C2NC(CC2C=CC=CC=2)=O)=O)C=1C(OCC1C=CC=CC=1)=O,True
187
+ CC(N1C(=O)C2C=CC(C3N=NN(C4C(F)=CC(F)=CC=4)C=3C)=CC=2C1)C,False
188
+ C1C(OC2N=CC(F)=C(N)N=2)CCNC1,True
189
+ CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C)C,True
190
+ C=CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O,False
191
+ C1C(N)=C(N)C=C(C(F)(F)F)C=1C#N,True
192
+ C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O,True
193
+ CN(CC(O)=O)C/C=C(\C1C=CSC=1)/C1C=CC(C2OC=CC=2)=CC=1,True
194
+ C[C@@H]([C@@H]1[C@@]2(C)[C@@H](O)C[C@@H]3[C@@]4(C)CC[C@H](NC(CC[C@H](N(CCN(CC([O-])=O)CC([O-])=O)CCN(CC([O-])=O)CC([O-])=O)C([O-])=O)=O)C[C@H]4CC[C@H]3[C@@H]2CC1)CCC([O-])=O,False
195
+ CC(NC(C(O)(C(F)(F)F)C)=O)C1C(F)=CC(C2C=C(Cl)C=C(F)C=2C2N=C(C)ON=2)=CN=1,True
196
+ CC(C(C(OC)=O)CNC(C1C=CC=CC=1)=O)=O,True
197
+ CC1=NC2=CC=CC=C2C(=C1)COC3=CC=C(C=C3)[C@@]4(CCN(C4=O)[C@H](CC(C)C)C(=O)NO)N,False
198
+ C(CN1CCN(C2C3C=C(F)C=CC=3C=CC=2)CC1)CCOC1N=C2C(CCNC(N2)=O)=CC=1,False
199
+ C1C2N(C(CS(N3CCOCC3)(=O)=O)=O)C(CC(C(N)CC3C=C(F)C(F)=CC=3F)C2)C1,True
200
+ CC(OC(N1CC=CC1)=O)(C)C,True
201
+ CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)[C@H](CCC(=O)O)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C,True
202
+ C=CC1C=CC(S(CCO)(=O)=O)=CC=1,True
203
+ C1CC2NN=C(C3NN=NN=3)C=2C1,True
204
+ CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32,True
205
+ CCC(OC1C=CC=C(CN2C3C=C(OC(F)(F)F)C=CC=3C(C(C3C=CC(Cl)=CC=3)=O)=C2C)C=1)C(O)=O,False
206
+ COC1=CC2=C(C=C1)C(=CC=C2)OC,True
207
+ CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3,True
208
+ CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=C(C=C3)C4=CC=CC=N4,True
209
+ CC1=C(C=CC(=C1)F)[C@H]2CNCCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F,True
210
+ CC(NC/C=C\CCC(N)(C(O)=O)C)=N,True
211
+ C[C@@H]([C@@H](CC1=CC=C(C=C1)Cl)C2=CC=CC(=C2)C#N)NC(=O)C(C)(C)OC3=NC=C(C=C3)C(F)(F)F,True
212
+ CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl,True
213
+ CC1C=C(Cl)C=C(C)C=1OC1C(C(OC)=O)=C(NC(CO)CC)C=C(C)N=1,True
214
+ C1C(CCl)=CC(C(F)(F)F)=CC=1C(F)(F)F,True
215
+ C[C@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F,True
216
+ CN1C[C@@H]2C[C@H]1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,True
217
+ CCC(C(C(O)=O)CC)C,True
218
+ CCCC1C(OC2C=CC=CC=2C(O)=O)=CC=CC=1OCCCOC1C=C(O)C(C2C=CC(F)=CC=2)=CC=1CC,True
219
+ CCNC1(CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl)C(=O)N,True
220
+ C1C(S(C2C=C(F)C=C(F)C=2)(=O)=O)=CC2C(N)=NN(C(C3C=CC=CC=3)(C3C=CC=CC=3)C3C=CC=CC=3)C=2C=1,False
221
+ CC1C=CC(C(NC2CC2)=O)=CC=1C1C=CC2C(OC(C(F)(F)F)C)=NN=CC=2C=1,True
222
+ CC1C=CC(C(O)=O)=CC=1B(O)O,True
223
+ CC(OC1C2C=CC(Cl)=CC=2C=NN=1)C(F)(F)F,True
224
+ CC1=CC=C(C=C1)CN2C(=O)NC(=N2)CCCC3=CC=C(C=C3)OC(C)(C)C(=O)O,False
225
+ C1C=CC(CN2CC(C(C3CCOCC3)=O)OCC2)=CC=1,True
226
+ C(C(N)CCO)CO,True
227
+ C/C(/N(CC1C=CC(F)=CC=1)C)=N\C1C=C2C(CC(O)C2NC(C2C=CC(C3C=CC=CC=3)=CC=2)=O)=CC=1,True
228
+ C1C2C(C(C(O)=O)=CN(C3C(F)=CC(F)=C(N)N=3)C=2C(Cl)=C(N2CC(OCC(O)CNC3C(Cl)=C4N(C5C(F)=CC(F)=C(N)N=5)C=C(C(O)=O)C(=O)C4=CC=3F)C2)C=1F)=O,False
229
+ C/C(/C1C=C(N)C=CC=1)=C1/C2C=CC=CC=2OCC2C=C(Br)C=CC/1=2,False
230
+ CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=C(C=C(C=C3)C(F)(F)F)F)C)OC(C)(C)C(=O)O,True
231
+ C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N,False
232
+ CCOC1C=CC(CCNC(COC2C=CC(CC(OC)C(O)=O)=CC=2)=O)=CC=1,True
233
+ CC(C)(C)C1=CC=C(C=C1)C2=C(N(C3=CC=CC=C32)CC4=CC(=CC(=C4)OCCOC)OCCOC)C(=O)O,False
234
+ C1=CC(=C(C=C1Cl)Cl)C(=O)[N-]S(=O)(=O)C2=CC=C(S2)Br,False
235
+ CC(CNCC1OC2C(=CC=C3N=C(C)C=CC3=2)OC1)CC1C2C=C(F)C=CC=2NC=1,False
236
+ CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,True
237
+ C1C=C2C(CC(N2CC(N)=O)=O)=CC=1Cl,True
238
+ COC1C=C2C=C(F)C=NC2=CC=1,True
239
+ C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)Cl)N,True
240
+ CC1=C(C2=C(C=C1)N=C(NC2=O)N)SC3=CC=NC=C3,False
241
+ CC(CC(C(O)=O)1N(C(C2C=CC(C(C)(C)C)=C(OC)C=2)=O)C(C2SC=CN=2)C(CC(O)=O)C1)C,False
242
+ CC1C(C(CCC2C(C(N(C)C)=O)=CC3N(C(C)=NC=3C=2O)C)=O)=CC=CC=1,False
243
+ CC1N(C)C2C(=C(O)C=C(C(N(C)C)=O)C=2)N=1,True
244
+ CC1C(C(C2COC3C4N=C(C)N(C)C=4C=C(C(N(C)C)=O)C=3C2)=O)=CC=CC=1,False
245
+ CCOC1C=C(N2C(C3C=CC(C)=CC=3)=NC(C(N3CCN(C4C=C(C(O)=O)C5C=CC=CC=5C=4)CC3)=O)=C2)C=CC=1,True
246
+ CCOC1C=C(N2C(C3C=CC(C)=CC=3)=NC(C(O)=O)=C2)C=CC=1,True
247
+ COC(C1C2C=CC=CC=2C=C(N2CCNCC2)C=1)=O,True
248
+ CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=CC(=N3)OC,False
249
+ CC1(OB(C2C=C(Cl)C=CC=2OCC2C=CC(Cl)=CC=2F)OC1(C)C)C,True
250
+ CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F,True
251
+ CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC,True
252
+ CN(C(C(N(C1C2=NC(C(NCC3C=CC(F)=CC=3)=O)=C(O)C(=O)N2CCCC1)C)=O)=O)C,False
253
+ CC1=C(C=CC(=C1)F)[C@H]2CNCCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F,True
254
+ CCCOC1C=CC2C=C(CCC(N)(CO)C)C=CC=2C=1,False
255
+ CCN1C2C=C3C(C)(C)CCC(C)(C)C3=CC=2/C(/C2C(F)=CC(C(O)=O)=CC=2)=N\C2C=C(C(C)=O)C=CC1=2,False
256
+ CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC,True
257
+ CN1C2C(=CC(N3C(=O)OC(CNC(OC)=O)C3)=CC=2F)CC1=O,True
258
+ C1C=CC(N2N=C(OCC3CNCCC3)C3C=C(F)C=CC2=3)=C(F)C=1,True
259
+ C1C(O)CCS(=O)(=O)C1,True
260
+ C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54,True
261
+ C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F,False
262
+ C1C[C@@H](C2=C(C1)C=CC=N2)N(CCCCN)CC3=NC4=CC=CC=C4N3,True
263
+ CC1N(C2C=CC(SC3C=CC=C(C(C(N)=O)4CCOCC4)C=3)=CC=2)C=CN=1,True
264
+ CC(C1N(CCC(O)CC(O)CC(O)=O)C(C2C=CC(F)=CC=2)=NC=1C(NCC1C=CC=CC=1)=O)C,False
265
+ CC1N=C2C(C=CC=C2)=C(COC2C=CC(S(NC3C(C(NO)=O)CCC3)(=O)=O)=CC=2)C=1,True
266
+ C1CC2=C(NC1)N=C(C=C2)CCC(=O)N3CCC(CC3)C[C@@H](CC(=O)O)[C@@H]4CC5=CC=CC=C5NC4,False
267
+ CC(C)(C1=CC=C(C=C1)C2=NC(=NC=C2C#N)NC3=CC=C(C=C3)CCN4CCOCC4)N,True
268
+ CC(C1OC(C(C2N(C(CNC(CO)(C)C)=O)CC(F)C2)=O)=NN=1)(C)C,False
269
+ CCN1C2N=CC(CCOC3C4C=CC=CC=4[N+](O)=CC=3)=CC=2C(=O)N(C)C2C1=NC=CC=2,False
270
+ COC1C(N2CCC(NC3NCCCN=3)CC2)=CC=C(C(NCC(NS(C2C=CC=CC=2)(=O)=O)C(O)=O)=O)C=1,True
271
+ C[C@@H](C1=CC=CC=N1)C2=C(SC3=CC=CC=C32)CCN(C)C,True
272
+ CC1OC2C=CC(N/C(/NC3C(=O)N(CC(N4CCCC4)=O)CCCC3)=N/C(C3C=NC(C(N(C)C)=O)=CC=3)=O)=CC=2C=1,True
273
+ COC1C=C2CC(C(=O)C2=CC=1OC)CC1CCN(CC2C=CC=CC=2)CC1,True
274
+ CC(N1CCN(C2N=CC(C(F)(F)F)=CC=2)CC1)(C(NC1C2CC(C(N)=O)3CC1CC(C3)C2)=O)C,True
275
+ CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C,True
276
+ CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C,True
277
+ COC1=C(C=CC(=C1)NC(=O)NC2=CC=CC(=C2)CNC(=O)O[C@H]3CCOC3)C4=CN=CO4,True
278
+ C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O,False
279
+ CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F,True
280
+ CCS(C1C=CC(NC(C(O)(C(F)(F)F)C)=O)=C(Cl)C=1N1CCN(C)CC1)(=O)=O,True
281
+ C[C@@](C(=O)NC1=C(C=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N(C)C)Cl)(C(F)(F)F)O,True
282
+ COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC,True
283
+ C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4,True
284
+ CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,True
285
+ C1CC=C(CCNC(C2C=CC(Br)=CC=2)C#N)C=C1,True
286
+ C1(C=C(OC)C=CC=1)C(OC1C(OC(CCC(O)=O)=O)C2OC1C1C(=O)N(C3C=CC=CC=3)C(=O)C12)(C1C=CC=CC=1)C1C=CC(OC)=CC=1,False
287
+ CC1=C2CC[C@H](CC2=C(C=C1)N3CCN(CC3)C)NC(=O)C4=CC=C(C=C4)N5CCOCC5,False
288
+ CCN1CCC(=CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)S1(=O)=O,True
289
+ C1C2CC3CC1CC(C2)(C3)COCCCCCN4[C@@H]([C@H]([C@@H]([C@H](C4O)O)O)O)CO,False
290
+ C[C@@H]1CC[C@@H](C(=O)CN1S(=O)(=O)C2=CC=CC=N2)NC(=O)[C@H](CC(C)C)NC(=O)C3=CC4=CC=CC=C4O3,False
291
+ CC(C(NC(OCC1C2C=CC=CC=2C2C=CC=CC1=2)=O)(C(O)=O)C)C,True
292
+ CC(C)(C)P(C1=CC=NN1C2=C(N(N=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)C(C)(C)C,False
293
+ COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC,False
294
+ O=C(O)C1(CCCCC1)CCN2CC[C@@]3(CC4=C([C@@H]([C@]3(C2)[H])C)C(C=C(C=C5)C(F)(F)F)=C5N4)[H],False
295
+ CC1C=C(C(C(O)=O)CC2C=C(C3C=C(Cl)C(Cl)=CC=3)N(C3C=CC(OC)=CC=3)N=2)C=CC=1,False
296
+ CC(C)(C)NCC1=C(C=C(C=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O,True
297
+ CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5,True
298
+ O=C(CC1CCC1)C=C([C@@H](COCC2=CC=CC=C2)NO)N,False
299
+ COC(C(N)C(CC(F)(F)F)CC(F)(F)F)=O,False
300
+ CC(N(CCCC(C1C=CC(Cl)=CC=1)1C2C(=CC(Cl)=CC=2)CC1)C)C(O)=O,False
301
+ C1C=CC(C(C2C=CC=CC=2)CNC2C3N=CN(C4OC(CO)C(O)C4O)C=3N=C(C(NCCN3CCCCC3)=O)N=2)=CC=1,False
302
+ C1C(C)CCN(CCC(C2C=CC=CC=2)C2C=C(F)C=C(F)C=2)C1,True
303
+ CN1C[C@H]2[C@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24,True
304
+ CC(NC(C1C=CC(C(F)(F)F)=NC=1CC(O)C(N)CC1C=C(F)C=CC=1F)=O)(C)C,True
305
+ CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2,True
306
+ CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4,True
307
+ CC(C)C[C@@H](CC(=O)O)CN,True
308
+ CC1N=C(NC(C)=O)SC=1C1C=C(N2C=NC=C2)C(S(C)(=O)=O)=CC=1,True
309
+ CC(C)OC(=O)[C@H](CCSC)NC(=O)C1=C(C=CC(=C1)NC[C@@H]2C[C@@H](CN2)SC(=O)C3=CN=CC=C3)CCC4=CC=C(C=C4)F,True
310
+ CC1OC=C(C(OC)=O)N=1,True
311
+ CN1C(C2CC2)=NC=C1Br,True
312
+ CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC,True
313
+ C[C@@]1(C2=CC(=C(C=C2CCO1)OC)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4)C(F)(F)F,False
314
+ CN(C(SC1C=CC=CC=1)=O)C,True
315
+ CN1CC(C2C=CC(SC)=CC=2)C2C(=CC(OCCCN3CCC(F)CC3)=CC=2)C1,True
316
+ CC1C=CC2C3OC(CNCC4CC5C6C=C(F)C=CC=6NC=5CC4)COC=3C=CC=2N=1,False
317
+ C1C2C3C(CC=2C(Cl)=C(O)C=1)1CC(CC1)C(=O)C=3Cl,False
318
+ CC(NC1C([N+](O)=O)=CC(/C=C/C2C=CC=CC=2)=CC=1)=O,False
319
+ CC1=C(C=CC(=C1)CNC(=O)C2=NN(C(=C2)C3=CC=C(C=C3)C(C)(C)C)C)OC(C)(C)C(=O)O,False
320
+ C1C2C(O)COC2OC1,True
321
+ CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC,True
322
+ C1C=C2C=CC=C(N3CCNCC3)C2=C(F)C=1,True
323
+ CCCCCC1C2C=CC=CC=2C2C=CC=CC1=2,True
324
+ C1CC(C#N)C(OC2C=C(C(F)(F)F)C(C#N)=CC=2)CC1,True
325
+ CCCCCC12CC3C(=CC(F)=C(O)C=3Cl)C1=C(Br)C(=O)CC2,False
326
+ C1C=C(C(F)(F)F)C=CC=1C1N=C(CO)SN=1,True
327
+ COC(C1C(N)=CC(CC2C=CC(F)=CC=2)=CN=1)=O,True
328
+ CN(CC1C(C2C3C(=CC=C(C#N)C=3)NC=2)C1)C,True
329
+ C1C=CC(SCCSC2C=CC=CC=2N2C(=O)C=CC2=O)=C(N2C(=O)C=CC2=O)C=1,True
330
+ CC(OC1C=CC(C2C=C3C4C(N5CCCOC(=C35)C=2)CCNC4)=C(C(F)(F)F)C=1)C,False
331
+ CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O,True
332
+ CC1C(Br)=CN=C(N)C=1[N+](O)=O,False
333
+ CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2,True
334
+ CC(OC(N1C(C(O)=O)C(C)(C)C(F)(F)C1)=O)(C)C,False
335
+ CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl,True
336
+ CC1=CN(C2=C(C=C(C=C12)F)/C=C/C(=O)NS(=O)(=O)C3=CC(=C(S3)Cl)Cl)CC4=C(C=C(C=C4)Cl)Cl,False
337
+ CC1C2C=C(F)C=C(/C=C/C(OC)=O)C=2NC=1,True
338
+ CC1N(CCC2C=C3C(C=C(N4N=CC=CC4=O)C=C3)=CC=2)CCC1,True
339
+ CC(NC(C(OC)=O)CC1C=CC=C(O)C=1)=O,True
340
+ C1COC(C2CSC3N(C(C3N)=O)C=2C(OCC2C=CC([N+]([O-])=O)=CC=2)=O)C1.CC.CC,False
341
+ C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O,False
342
+ CCCC1C(Cl)=NC=NC=1CN1C(C2C(F)=CC=CN=2)=NC=C1,False
343
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344
+ COC1C=C2C(C(OC3C=CC(C)=CC=3)=CS2)=CC=1,True
345
+ COC1C=CC(N2CCOCC2)=CC=1[N+]([O-])=O,True
346
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347
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348
+ CC(N)C1CN(C2C(F)=CC3C(N(N)C(N(C4CC4)C=3C=2OC)=O)=O)CC1,True
349
+ CC(NCC1OC(=O)N(C2C=CC(I)=CC=2)C1)=O,True
350
+ C1CCN(CCOC2C=CC(C3OC4C(=CC=C(O)C=4)C4CCOC5C=C(O)C=CC=5C3=4)=CC=2)CC1,False
351
+ C1C=CC2C(N)CCC(C3C=C(Cl)C(Cl)=CC=3)C=2C=1,True
352
+ COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4,True
353
+ COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC,True
354
+ C1CN(C1)CC2CC(C2)N3C=C(C4=C(N=CN=C43)N)C5=CC(=CC=C5)OCC6=CC=CC=C6,True
355
+ C1C=CC(COC2C=C(C3C4C(N)=NC=NC=4NC=3)C=CC=2)=CC=1,True
356
+ COC(C1CC(OS(C)(=O)=O)C1)=O,True
357
+ CC1NC2C(=CC=CC=2)C=1CCN,True
358
+ COC1C=C2C(CNCC2)=CC=1,True
359
+ C1C2C(C2)C(=O)C1,True
360
+ C1C=C(C#N)C(C2C=CC(CNC3C(C(OC)=O)=CC=CC=3N)=CC=2)=CC=1,True
361
+ CC1=CC=C(C=C1)CN2C(=O)NC(=N2)CCCC3=CC=C(C=C3)OC(C)(C)C(=O)O,False
362
+ CC1N(C(COC2C(CS(O)(=O)=O)=CC(Cl)=CC=2)=O)CC(C)N(CC2C=CC(F)=CC=2)C1,False
363
+ C[C@@H]([C@@H](CC1=CC=C(C=C1)Cl)C2=CC=CC(=C2)C#N)NC(=O)C(C)(C)OC3=NC=C(C=C3)C(F)(F)F,True
364
+ COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3,True
365
+ CC(C(OC1C=CC2C3C(C4C=CC(OCCN5CCCCC5)=CC=4)OC4C(=CC=C(OC(C(C)(C)C)=O)C=4)C=3COC=2C=1)=O)(C)C,False
366
+ CCCN1CCC(CC1)C2=NC3=C(C=CC=C3N2)C(=O)N,True
367
+ CC1C=C(C2C(F)=CC3C(C4C(=O)NSC=4N(C4CC4)C=3C=2OC)=O)C=CN=1,False
368
+ CC1C=CC(S(CC(O)(C(F)(F)F)CC(C2C=C(F)C=CC=2OC)(C)C)=O)=CC=1,True
369
+ CC1C2N=C(N)C3C=NC4C(=CC(OC)=C(OC)C=4)C=3C=2C=CC=1N,False
370
+ CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3,True
371
+ CCOC1=CC=CC=C1O[C@@H]([C@H]2CNCCO2)C3=CC=CC=C3,True
372
+ CCN(C1=CC=CC=C1)C(=O)C2=C(C3=C(C=CC=C3Cl)N(C2=O)C)O,True
373
+ CC1=NSC(=C1)NC(=O)C(=O)C2=C3C=CC=CN3C(=C2)CC4=CC=C(C=C4)C#N,True
374
+ CNC(=O)C1=CC(=CC=C1)SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4,True
375
+ CC(N1CCC(C2N=C(C3C(F)=CC(F)=CC=3)C3C=CC(N(C4C(Cl)=CC=CC=4Cl)C=3C=2)=O)CC1)(C)C,True
376
+ CC(C(O)=O)(C1C=CC(SCC2SC(C3C=CC(C(F)(F)F)=CC=3)=NC=2CN2CCN(C3C=CC(OC)=CC=3)CC2)=CC=1)C,True
377
+ C=CC1N=NN(CCC(OCC)=O)C=1,True
378
+ CC[C@]1(CC(=O)OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C(=CC5=N4)F)F)O,False
379
+ CN1C(=CC=N1)C2=CC=C(C=C2)SC3=CC=CC(=C3)C4(CCOCC4)C(=O)N,True
380
+ C1=CC(=CC=C1CN)C(=O)O,True
381
+ CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C,True
382
+ CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC,False
383
+ COC(C1CNC2C(C3C4C(C2)=CNC=4C=CC=3)C1)=O,False
384
+ CC1C=NC(CN2C3N=C(N=C(Cl)C=3N=C2)N)=C(C)C=1OC,False
385
+ CCC(=O)NCC[C@@H]1CCC2=C1C3=C(C=C2)OCC3,True
386
+ C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3C2N=C(NC3=O)N)COP(=O)(NCC4=CC=CC=C4)OCCSC(=O)C(C)(C)CO)O)O,False
387
+ CC(NC(OC1C2CCN(CC2)C1)=O)(C1N=C(C2C=CC(F)=CC=2)SC=1)C,True
388
+ CCC1C2C(=NC=CN=2)NC=1C1C=CC(C(O)(C)C)=CC=1,True
389
+ C1CCC(CC1)N2C3=C(C=CN=C3)C4=CN=C(N=C42)NC5=NC6=C(CN(CC6)C(=O)CO)C=C5,False
390
+ CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)CN5CCN(CC5)C(=O)[C@H](C)O,True
391
+ CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)O,True
392
+ C1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)F)F)N,False
393
+ CN1C(CCC2C=CC=CC=2NC(/C=C/C2C=CC=CC=2)=O)CCCC1,True
394
+ C1C=C2C3C(OC(=O)C2=CC=1N)=CC(O)=CC=3,True
395
+ CC1=NN(C=N1)C2=NC=C(C3=C2N(C=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)COP(=O)(O)O)OC,False
396
+ C1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)F)F)N,False
397
+ CCOC(C1(N(C)C(=O)C2C=CC=CC1=2)COC(CC1C=C(C(N(C)C)=O)C(NC(C2C=CC=C(C)C=2C2C=CC(C(F)(F)F)=CC=2)=O)=CC=1)=O)=O,False
398
+ CC1=C2CC[C@@]3(CCC=C([C@H]3C(=O)[C@@H](C2(C)C)CC1)C)C,False
399
+ COC1=C(C=C2CN(CCC2=C1)C(=O)[C@@H]3CCCN(C3)CCNC(=O)C4=CC=C(C=C4)F)OC,True
400
+ CC1C=C(C)C=C(NC(C2N(S(C3C=CC(OC)=CC=3)(=O)=O)CCC2)=O)C=1,True
401
+ C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N,True
402
+ CC1C2C(=NC=NC=2N2CCN(C(OC(C)(C)C)=O)CC2)C(=O)C1,False
403
+ C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)C4=CC=C(C=C4)Cl)O,False
404
+ COC1C(NC2CC(C(N3CC4C=C(C(F)(F)F)C=NC=4CC3)=O)3CCOC3C2)CCOC1,False
405
+ CC(OC(NC1CC(C(O)=O)2C(CCC2)C1)=O)(C)C,False
406
+ C1C=CC(C(O)C2NCCCC2)=CC=1,True
407
+ C1CCN[C@@H](C1)[C@H](C2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)C(F)(F)F)Cl,True
408
+ CCOC(C1C2C(N(C(=O)C12)CC1C=CC=CC=1)=O)=O,True
409
+ CN1CC(C(NC2C=CC(Cl)=CC=2)=O)C(C2C=CC(/C=C/C(NC3C=CC=CC=3N)=O)=CC=2)C1,True
410
+ C1=CC(=CC=C1N)S(=O)(=O)N,True
411
+ C1C=CC(C2C=CC(C=O)=CC=2)=C(C#N)C=1,True
412
+ C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)[O-])N)I)I)OS(=O)(=O)[O-],True
413
+ CCCC(NC(C1N(C(C(NC(CC2CCCCC2)=O)C(C)(C)C)=O)CC2(ON=C(C3C=C(C)C(OC)=C(C)C=3)C2)C1)=O)C(C(NC1CC1)=O)=O,False
414
+ C1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)F)F)N,False
415
+ CC(C)(C)C[C@H]1C[C@H](CCN1)C2=CC(=O)NO2,False
416
+ CC#C[C@H]1CN(CCN1C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)C3=CN=C(C=C3)N,False
417
+ CN(C(N(C1C=CC(OC)=CC=1)C1CCCC=C1)=O)C1C=CC=CC=1,True
418
+ C1=CC(=C(C(=C1)F)CN2C=C(N=N2)C(=O)N)F,True
419
+ C1COC(C(O)=O)CNC1,True
420
+ COC(C1OCCC(=O)NC1)=O,True
421
+ C#CCN[C@@H]1CCC2=CC=CC=C12,True
422
+ CCC(N)C1C=C(S(C)(=O)=O)N=CC=1,True
423
+ C1C(C)=C2NC(C(N)C)=NC2=C(C)C=1,True
424
+ CC(C)(C)C1=C(C=NN1C2=CC=C(C=C2)C(=O)O)C(=O)NC3C4CC5CC(C4)CC3C5,True
425
+ C(N)1C(O)C(N)C(O)C(N)C1O,False
426
+ CC1OC=CC(=O)C1,True
427
+ C=CC(CC(O[Si](C(C)(C)C)(C)C)C)=O,True
428
+ C1C=C(F)C=CC=1C(O)C(N1N=CCC1C(NCC1C(N2N=NN=C2)=CC=C(Cl)C=1)=O)=O,False
429
+ CN1N=C(C(F)F)C(C(O)=O)=C1,True
430
+ CCOC(C1C(C(F)F)=NN(C)C=1)=O,True
431
+ CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF,False
432
+ CC(C1C(N2C(Cl)=[N+](C3C(C(C)C)=CC=CC=3C(C)C)C=C2)=C(C(C)C)C=CC=1)C,False
433
+ CCOCC(NC(C1C(O)C(C(N(C2N=CC(C(C)C)=CC=2)C2CC2)=O)CNC1)=O)CC(C)C,False
434
+ CC(C1C=CC(CNC(C2N(C)N=C(C=O)C=2Cl)=O)=CC=1)(C)C,True
435
+ CC1=C(C(=NO1)C)C2=CC(=C(C=C2)C3=CC(=C(S3)NC(=O)N)C(=O)N)O[C@H]4CCNC4,True
436
+ CC1C(C2C=CC(C3SC(NC(N)=O)=C(C(N)=O)C=3)=C(OC3CN(C(OC(C)(C)C)=O)CC3)C=2)=C(C)ON=1,True
437
+ CCOC(C1C(C(F)F)=NN(C)C=1)=O,True
438
+ CCOC(C(C#C)(OCC)OCC)OCC,False
439
+ C=CC1COC(=O)C1,True
440
+ CCCCCCOC(=O)NC(=N)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4,True
441
+ C1CN2CCC1[C@H](C2)OC(=O)N3CCC4=CC=CC=C4[C@@H]3C5=CC=CC=C5,True
442
+ C1C=C2C3C=CSC=3NC(=O)C2=CC=1,True
443
+ CCO[C@@H]([C@H]1C[C@H]([C@H]2[C@@H](O1)[C@@H]([C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7CN(CCO7)C8CN(C8)C(C)C)C)C)O)C)C(C)(C)O,False
444
+ C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)N,True
445
+ CC(C)(C)OP(=O)(OCCl)OC(C)(C)C,True
446
+ CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C,True
447
+ C1C(OCC2OC(=O)NC2)=NOC=1,True
448
+ CC=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O,True
449
+ C1C2C3C(CC=2C2N=NNC=2C=1)1CC(CC1)C(=O)C=3C(F)(F)F,False
450
+ CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4C5=CN=CC=C5)C)C,True
451
+ CC(C(SCCOP(OCC1OC(N2C(=O)N=C(N)C=C2)C(O)(C)C1O)(NCC1C=CC=CC=1)=O)=O)(CO)C,False
452
+ OP(OC(C(NC(C(Cl)Cl)=O)CF)C1C=CC(S(C)(=O)=O)=CC=1)(O)=O,False
453
+ C1C=C2C(C(C3CCC(C4C=CC(Cl)=CC=4)CC3)=C(O)C(=O)C2=CC=1)=O,False
454
+ C1CC1NC2CC2,True
455
+ CC(NCC1OC(=O)N(C2C=C(F)C(N3N=CC(C4C=CC=CN=4)=C3)=CC=2)C1)=O,True
456
+ C1C=CN=C(C2C=NNC=2)C=1,True
457
+ C1=CC(C2C(N)=NNC=2)=NC=C1,True
458
+ C1C=C(C2C=NN(C3C(F)=CC([N+]([O-])=O)=CC=3)C=2)N=CC=1,True
459
+ CC1=CC(=C2C(=C1)[C@H](CCCN2CC3CCC(CC3)C(=O)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NN(N=N5)C)C,False
460
+ CC1C(CN2CCC3(OCC(F)(F)C4C=C(SC3=4)Cl)CC2)=CN(C2C(CO)=CC=CN=2)N=1,False
461
+ COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)O)O,True
462
+ CC(C1C(OC)=C(O)C(OC)=CC=1O)=O,True
463
+ COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NC4=CC(=C(C(=C4)CN5CCCC5)O)CN6CCCC6,False
464
+ C1C=C(S(C2CC2)(=O)=O)C=CC=1C(C(NC1N=CC=NC=1)=O)CC1CCOCC1,True
465
+ CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@H]4C1=CC(=O)CC4,False
466
+ CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C,True
467
+ CC1(C2C(=C(N3C(=O)NC(=O)C=C3)C=C(C=2OC)C2C=CC3C(=CC=C(NS(C)(=O)=O)C=3)C=2)OC1)C,False
468
+ CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC,True
469
+ CC1(CCCC2=C(C=C3C=CN=C(C3=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@@H](NC(=O)OC1)C5CCCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)NS(=O)(=O)C7CC7)OC)C,True
470
+ COC1C(Br)=CC2C(Cl)=NC=CC=2C=1,True
471
+ CC(OC(NNCC1C=CC(C2N=CC=CC=2)=CC=1)=O)(C)C,True
472
+ CN1CC(F)C(N2C(=O)S/C(=C\C3C=CC4N(N=CC=4C=3)CC3C(C(F)(F)F)=CC(Cl)=CC=3)/C2=O)CC1,False
473
+ C1C(C=O)=CC2C=NN(CC3C=CC(Cl)=CC=3C(F)(F)F)C=2C=1,False
474
+ CN1N=CC2C=C(OC3C(F)=CC([N+]([O-])=O)=CC=3)C(Br)=CC1=2,True
475
+ CC1=CC=C(C(=O)N1C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C(C=C5C(=C4)C=NN5C)C6=CNN=C6)F,True
476
+ C[C@@H](CC1=CC=CC=C1)N(C)CC2=CC=CC=C2,True
477
+ CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC,True
478
+ C1C=C(NC2C3N=CC(C4N=CC(C(N)=O)=CC=4C(F)(F)F)=NC=3N=CC=2)N=CC=1C(F)(F)F,False
479
+ CCOC(OCC)C(C1C(C(F)(F)F)=CC(C(N)=O)=CN=1)=O,True
480
+ C1C=C(NC2C=CN=C(N)C=2N)N=CC=1C(F)(F)F,True
481
+ CC(C1C(O)=C(C(C)C)C=CC=1)C,True
482
+ CC(N(C(OC(C)(C)C)=O)/C=C(/C(O)=O)\C1C=CC(Cl)=CC=1)C,True
483
+ CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,False
484
+ CCCNC(C(NCCC)C1N=CC=CC=1)C1C=CC=CN=1,True
485
+ CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O)Cl,True
486
+ CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCC(CC2)C(=O)NS(=O)(=O)CC3=CC=CC=C3)C,True
487
+ CC(C(NC(OC1CCCC1)=O)C(N1C(C(O)=O)CC(O)C1)=O)(C)C,True
488
+ CC1C=C(C(NC2C=C(OC3C=CC4=NC(NC(C5CC5)=O)=NN4C=3)C=CC=2F)=O)N(C)N=1,True
489
+ C1C(O)=CC(N)=C(F)C=1,True
490
+ CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O)Cl,True
491
+ CNCCC(OC1C=CC(C(F)(F)F)=CC=1)C1C=CC=CC=1,True
492
+ CC(C)C[C@@H](CC(=O)O)CN,True
493
+ CC(C)C(=O)O[C@]1(C[C@H]2CC[C@@H]1C=C2C3=CC=CC=C3)CCN(C)CCCC4=NC5=C(C=CC(=C5N4)OC)OC,False
494
+ C1C=C(C(F)(F)F)C=CC=1CCC1C2C(=CC(OC)=C(OC)C=2)CCN=1,True
495
+ CNC(=O)[C@@H](C1=CC=CC=C1)N2CCC3=CC(=C(C=C3[C@@H]2CCC4=CC=C(C=C4)C(F)(F)F)OC)OC,True
496
+ C1[C@@H](C=CC1=O)O,True
497
+ C1C(CC(O)C(OC(C)C)=O)=CC(O)=C(O)C=1,True
498
+ CC1=C(C(=[N+](C=C1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(C4=CC=CC=C4)C5=CN=CC=C5,False
499
+ CC1=CC2=C(N1)C=CC(=C2F)OC3=NC=NN4C3=C(C(=C4)OC[C@@H](C)OC(=O)[C@H](C)N)C,False
500
+ CCC1=CC(=CC(=N1)CC)CC[C@@]2(CC(=C(C(=O)O2)CC3=NN4C(=CC(=NC4=N3)C)C)O)C5CCCC5,True
501
+ CCC1=CC(=CC(=N1)CC)CC[C@@]2(CC(=C(C(=O)O2)CC3=NN4C(=CC(=NC4=N3)C)C)O)C5CCCC5,True
502
+ CCC1=CC(=CC(=N1)CC)CC[C@@]2(CC(=C(C(=O)O2)CC3=NN4C(=CC(=NC4=N3)C)C)O)C5CCCC5,True
503
+ C1C[C@H](CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N,False
504
+ CC(C(CCC(C1C=CC(Br)=CC=1)C=O)=O)C,True
505
+ CC(OC(N1CC(C2C=CC(Br)=CC=2)CCC1)=O)(C)C,True
506
+ CN(CCOC1C=CC(CC(NC(C2C=CC=CC=2)=O)C(NC(CO)CC2C=CC=CC=2)=O)=CC=1)C,True
507
+ CC1NCCC2(N(C3C=C(F)C=CC=3)C(=O)C=C2)C1,False
508
+ CN(CCOC1C=CC(CNC(C2C=C(OC)C(OC)=C(OC)C=2)=O)=CC=1)C,True
509
+ CN(C1C=C2CCN(C(=O)C2=CC=1)C1C=CC=C(C2C=C(NC3N=CC(C(N4CCOCC4)=O)=CC=3)C(=O)N(C)C=2)C=1CO)C,True
510
+ CC1OCC(C2C=CC=CC=2)NC1,True
511
+ CC1OCC(C2C=CC=CC=2)N(C2N=C3NC(COC3=CC=2)=O)C1,True
512
+ CC1C=CC(S(NC2N=C(C3N=CC=CN=3)N=C(OCCO)C=2OC2C(OC)=CC=CC=2)(=O)=O)=CC=1,True
513
+ COC1C=C2N=CN=C(Cl)C2=CC=1OCCCCl,True
514
+ C1NC(Br)=NC=1[N+]([O-])=O,True
515
+ CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4,True
516
+ COC(C1C=C(I)C(Cl)=NC=1)=O,True
517
+ C(/C(O)CC(O)CC(O)=O)=C\C1C=NC2C(=CC(F)=C(F)C=2F)C=1SC1C=CC(F)=CC=1,False
518
+ CC(OC1C=CC(N)=NC=1)(CN1CCC1)C,True
519
+ CC1(CC(=NNC1=O)C2=CC3=C(C=C2)OC4(CCN(CC4)C5CCC5)OC3)C,False
520
+ CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O,True
521
+ CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,True
522
+ CCN(C(OC1C=C(C(N(C)C)C)C=CC=1)=O)C,True
523
+ CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCCC5)F,False
524
+ C1C=C(C(Cl)CCl)C(Cl)=CC=1Cl,True
525
+ CC1N(C2C=C(Br)C=CC=2O)N=CC=1,True
526
+ C1C=C(S(NC(C(N)=O)CCC(F)(F)F)(=O)=O)C=CC=1Cl,True
527
+ COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCC(=C(C#N)C4=CC=CC=C4)CC3)C5=NC=CN=C5,False
528
+ B([C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)C1=CC=CC(=N1)C2=CC=CC=C2)(O)O,False
529
+ CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC,True
530
+ COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC,True
531
+ CN1CC2CC(C=C(C3C=CC=NC=3)C2)C1,False
532
+ CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-],False
533
+ CN1CCN(CC1)C(=O)C2=CC=C(C=C2)NC3=NC=C(C(=N3)C4=CN=C(N4C5CCOCC5)C(F)(F)F)F,False
534
+ C1C(N2C(C(F)(F)F)=NC=C2)CCOC1,False
535
+ C(=O)=NC1C=CC=CC=1,True
536
+ C1C=CC(O)=CC=1,True
537
+ CC(OC1N=CC(C2ON=C(C3C=CC(NC4CC(C(O)=O)CC4)=CC=3)N=2)=CC=1Cl)C,True
538
+ CC(OC1N=CC(C2ON=C(C3C=CC(OC4CC(C(O)=O)C4)=CC=3Cl)N=2)=CC=1Cl)C,True
539
+ CC1=CC(=NN1)NC2=NN3C(=C(N=C3C(=C2)CN4CCOCC4)C)CC5=C(C=C(C=C5)Cl)F,True
540
+ CC1N=C2C(CN3CCOCC3)=CC(Cl)=NN2C=1CC1C(F)=CC(Cl)=CC=1,True
541
+ C1CN2CCC1[C@H](C2)OC(=O)N3CCC4=CC=CC=C4[C@@H]3C5=CC=CC=C5,True
542
+ CC(C)(CC1=CC=CC(=C1)CC(=O)NCC2=CC(=CC=C2)C3=CC=C(C=C3)O)NC[C@@H](C4=CC(=C(C=C4)O)NS(=O)(=O)C)O,False
543
+ CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O,True
544
+ CC(OC1C(OC(C)=O)C(N2C(=O)SC3C=NC(N)=NC2=3)OC1CO)=O,False
545
+ CC(N1CCC(C2C=CC(C(NC(N)=N)=O)=CC=2C(F)(F)F)CC1)=O,True
546
+ CC12C(=O)N(CC(F)(F)C)C3C(=NC(C4C=CC(NC(NC5CC5)=O)=CC=4)=NC=3)N1CCOC2,True
547
+ CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N,True
548
+ CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F,True
549
+ CN1CCC(C2C=CC(F)=CC=2)(COCC2C=C(C(F)(F)F)C=C(C3CC3)N=2)CC1,True
550
+ CC(CC1NC(C(NC2C(OC)=CC(C(N)=O)=CC=2)=O)C(C2C=CC=C(Cl)C=2F)C11C(=O)NC2C1=CC=C(Cl)C=2)(C)C,True
551
+ CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,True
552
+ COC1=CC(=NC(=C1SC)/C=N/O)C2=CC=CC=N2,False
553
+ CC1C2NN=CC=2C=C(CC(N)C(OC)=O)C=1,True
554
+ CC1C2NN=CC=2C=C(/C=C(\O)/C(O)=O)C=1,True
555
+ CC1C2NN=CC=2C=C(CC(NC(N2CCC(C3C(=O)NC4C=CC=CC=4C=3)CC2)=O)C(N2CCN(C3CCN(C)CC3)CC2)=O)C=1,False
556
+ C(OCC(O)=O)1C2CCC(O)(COC(N(C3C=CC=CC=3)C3C=CC=CC=3)=O)CC=2C=CC=1,False
557
+ C1C=CC(COC2C3CCC(O)(CO)CC=3C=CC=2)=CC=1,True
558
+ CC1C(CC(O)=O)=CC2C(=CC(F)=CC=2)C=1CC1C=CC(S(C)(=O)=O)=CC=1,True
559
+ CC(COC(CC1C(C)=C(O)C2C(=CC=C(F)C=2)C=1)=O)C,False
560
+ COC(C1C=C2NC(C3C=CC=CC=3O)=C(C3CCCCC3)C2=CC=1)=O,True
561
+ C1C(C2C=C(O)C=C(C3C=CSC=3)C=2)=CC2OCOC=2C=1,True
562
+ CCOC(CCCOC1C=CC=C(CCCCCCBr)C=1CCC(OCC)=O)=O,True
563
+ C1CCC(CC1)NC(=O)OC2=CC(=C(C=C2)O)C3=CC(=CC=C3)C(=O)N,True
564
+ CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6,True
565
+ C1C2N=C(N=C(N3CCOCC3)C=2SC=1)Cl,True
566
+ CS(N1CCN(CC2SC3C(N4CCOCC4)=NC(Cl)=NC=3C=2)CC1)(=O)=O.CC.CC,True
567
+ CC1C2N=C(C3SC=C(C(F)(F)F)N=3)C=C(O[C@H]3CN4C(=O)N(C)CCCCC=C[C@H]5[C@@](C(NS(C6(C)CC6)(=O)=O)=O)(C5)NC(=O)[C@@H]4C3)C=2C=CC=1OC |c:29|,False
568
+ CCOC1C=C(C(C)(C)C)N=CC=1C1N(C(N2CCC(CC(N)=O)CC2)=O)C(C2C=CC(Cl)=CC=2)(C)C(C2C=CC(Cl)=CC=2)(C)N=1,False
569
+ C1CCN(C2CC(C3SC4C=C(N5N=CC=CC5=O)C=CC=4N=3)C2)CC1,True
570
+ CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)OCC6=C(OC(=O)O6)C,True
571
+ CC1=NC2=C(C(=N1)N3CCN(CC3)C)N=C(N2C4CCOCC4)C5=CC=CC=C5Cl,True
572
+ C1C2=C(CN1C(=O)C3=CC(=C(C=C3)OC(F)F)C#CC4=CC=CC=N4)N=CC=C2,True
573
+ C1C=C2C(CNC2)=NC=1,True
574
+ CN1CC2=CC(NC3C(=O)N(C)N=C(Cl)C=3)=NN2CC1,False
575
+ CN1CC2=CC(N)=NN2CC1,False
576
+ CC1N(C(C2C(C3N=CC=CN=3)=CC=C(C)C=2)=O)CC(COC2N=CC(F)=CC=2)CC1,True
577
+ C1CN2CCC1(CC2)S,False
578
+ CC1(CC(=O)C2C(C(F)(F)F)=NN(C3C=CC(C(N)=O)=C(NC4CCC(OC(CN)=O)CC4)C=3)C=2C1)C,False
579
+ CCOC1C=C2N=CC(C#N)=C(Cl)C2=CC=1NC(C)=O,True
580
+ CN(CCCC1(OCC2C1=CC=C(C#N)C=2)C1C=CC(F)=CC=1)C,True
581
+ CCCCC(N1CCN(CC2C=CC=CC=2)CC1)C(O)C1C=CC2C(=CC=C(OC)C=2Cl)C=1,True
582
+ C1CCN(CCCOC2C=CC(CCCCCl)=CC=2)CCC1,True
583
+ COC1=CC=CC(=C1)NC2=NC=NN3C2=C(C=C3)CN4CC[C@H]([C@@H](C4)O)N,False
584
+ COC1C=C(NC2C3N(C=CC=3CO)N=CN=2)C=CC=1,False
585
+ CCCC(C(C1C2C=C(C=C(F)C=2NC=1)C)C1C=CC(Cl)=CC=1)C1C=CC(C(NCCC(O)=O)=O)=CC=1,True
586
+ CC1C=CC=CC=1N1N=C(C2C(C3C=CC(F)=CC=3)=NN3C=2NCC(CO)C3)C=CC1=O,False
587
+ CC1C=CC=CC=1N1N=C(C(Br)C(C2C=CC(F)=CC=2)=O)C=CC1=O,True
588
+ CC(C(N1CC(OC2N(C)C3N=C(N4C(CC)=NC5C=CC=CC4=5)N=C(N4CCOCC4)C=3N=2)C1)=O)C,False
589
+ CC1=C(C=CC=C1OC2=CC(=C(C=C2CNC)F)Cl)OC,True
590
+ CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5,True
591
+ CC1N(C2C=C(Br)C=CC=2O)N=CC=1,True
592
+ CN1C2=C(C(=C(C1=O)F)NC3=C(C=C(C=C3)I)F)C(=O)N(C=N2)C[C@H](CO)O,False
593
+ CN1C(=O)C2C(Cl)=C(F)C(N(C)C=2N=C1)=O,True
594
+ C1CC(CC(N2C=NC(C(F)(F)F)=C2)C(NC2N=CC(C(O)=O)=CC=2)=O)CC1,False
595
+ CC(C)(COC(C(N1C=NC(C(F)(F)F)=C1)CC1CCCC1)=O)C,False
596
+ C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N,True
597
+ C(NCC1N=CC(C)=NC=1N)=O,True
598
+ CC([Si](OC(C1OC=CC=1)CC=O)(C)C)(C)C,True
599
+ CC(C(CCC/C=C/C(O)C1OC=CC=1)=O)C,True
600
+ CC(C(CCC/C=C\CC1C(=O)CC(O[Si](C(C)(C)C)(C)C)C=1)=O)C,False
601
+ C1C=CC(COC2C(=O)C=COC=2CC(O)C2C=CC=CC=2)=CC=1,True
602
+ CC1=NC2=C(C=C1)C(=CC=C2)OCCN3CCC(CC3)CC4=CC5=C(C=C4)OCC(=O)N5,True
603
+ C1C=C2OCC(NC2=CC=1Br)=O,True
604
+ C1C=C2OCC(NC2=CC=1CC1CCNCC1)=O,True
605
+ CCNC(C1C(C)=C2C(NC3C(C)=CC=C(C(NOC)=O)C=3)=NC=NN2C=1)=O,False
606
+ CCOC(C1C(C)=C(C(OCC)=O)NC=1)=O,True
607
+ CCCCC1N(CC2C=CC(C3C=CC=CC=3C3N=NNN=3)=CC=2)C(CO)=C(Cl)N=1,True
608
+ C1C=CC(CNC2C(O)CN(CC3C=CC=CC=3)CC2)=CC=1,True
609
+ CC1=C(C2=C(C=CC=C2N1CC(=O)O)NC(=O)C)SC3=CC=C(C=C3)Cl,True
610
+ C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)N,True
611
+ CC1C=NC(C2C=C(N3CCC(C(N4CCN(C)CC4)=O)CC3)C=CC=2Cl)=CC=1,True
612
+ COC1=C(C(=O)C2=CC=CC=C2C1=O)C3CCC(CC3)C4=CC=C(C=C4)Cl,True
613
+ CC(NCCCC1C=C(C(F)(F)F)C=CC=1)C1C2C=CC=CC=2C=CC=1,True
614
+ CC#CCOC1C=CC(C(NC(C(NO)=O)C(C)(N)C)=O)=CC=1,False
615
+ C=CCN(C(C(C1SC=CC=1)1C(CN)C1)=O)CC=C,False
616
+ C1C=CC(C(C2C=CC(=O)N(CCCC3C=C(OCCCC(O)=O)C=CC=3)N=2)C2C=CC=CC=2)=CC=1,True
617
+ C1C=CC(P(S)(C2C=CC=CC=2)=S)=CC=1,False
618
+ C1C=C(S(C2CC2)(=O)=O)C=CC=1C(C(NC1N=CC=NC=1)=O)CC1CCOCC1,True
619
+ CC([Si](OCC(CO)CN)(C1C=CC=CC=1)C1C=CC=CC=1)(C)C,True
620
+ C1C=C2C(C(CC3C=CC(C4CC4)=CC=3)=CN2C2OC(CO)C(O)C(O)C2O)=C(F)C=1,False
621
+ C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)S[C@H]3CC[S@@](=O)C3)C(=O)O)O,False
622
+ C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)S[C@H]3CC[S@@](=O)C3)C(=O)O)O,False
623
+ CC1=NC(=NO1)[C@]2(C3=C(C[C@@H](N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3)C7=CN(N=C7)C,False
624
+ CC1C=CC2C(=CC=CC=2N2CCN(CCC3C=C(N4C(=O)NCC4)C=CC=3)CC2)N=1,True
625
+ CC1C=C(NC2N=C(N3C(C4ON=C(C5N=CC=CN=5)C=4)CCC3)N=C(OC)C=2)NN=1,False
626
+ C1CN(C[C@@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5,True
627
+ C/C=C/C1C=C([N+]([O-])=O)C=CC=1OC(C)C,True
628
+ C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)(C3=CC=C(C=C3)F)C(=O)N,False
629
+ C1C2CC3CC1CC(C2)C3(C(=O)O)N,False
630
+ CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F,True
631
+ C=C1OC2(CCCCC2)OC1=O,True
632
+ C1CCC(C(N)CC(O)=O)CC1,True
633
+ CC(CC(N)CC(O)=O)(C)C,True
634
+ CC(O)(CC1C=CC(CC(O)=O)=CC=1)C,True
635
+ CC(NC(OC(C)(C)C)=O)C(NC(C1N=CC=CC=1)1CC1)=O,True
636
+ CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O,True
637
+ C1CN2CCC1[C@H](C2)OC(=O)N3CCC4=CC=CC=C4[C@@H]3C5=CC=CC=C5,True
638
+ C1C=C(S(C2CC2)(=O)=O)C=CC=1C(C(NC1N=CC=NC=1)=O)CC1CCOCC1,True
639
+ CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,True
640
+ CN(C(C1C=CC=CC=1)CCOC1C2C=CC=CC=2C=CC=1)C,True
641
+ CC(O)1CC(N)(C2C=CC(C3C(C4C=CC=CC=4)=CC4N5C(C(F)F)=NN=C5C=CC=4N=3)=CC=2)C1,False
642
+ CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O,True
643
+ CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O,True
644
+ C1C=C(N)C(NC(C2C=CC(C3C(C#N)=CC(CN([H])[H])=CN=3)=CC=2)=O)=CC=1,True
645
+ CCCCC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC,True
646
+ C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3,True
647
+ C1CCC(C2C3C(=CC=CC=3)OC=2[N+]([O-])=O)C=C1,True
648
+ C1[C@H](COC2=C1C=C(C=C2F)F)N3C(=CNC3=S)CCN,False
649
+ C1C(F)=CC(F)=C2C=1CC(N)CO2,True
650
+ C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,True
651
+ CN1CC(C2C=CC3SC=CC=3C=2)C2C(=CC(N3CCOCC3)=CC=2)C1,True
652
+ C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2,False
653
+ C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4,True
654
+ C1C=CC2C(C3C=C(C(/N=C(\N)/N)=O)C=CC=3C=2C=1)1OCCC1,False
655
+ C1C=CC(C(NC(C2C(Cl)=CC=C(C(F)(F)F)C=2Cl)=O)C2N3CCC(CC3)C2)=CC=1,True
656
+ C(O)C1OC(=O)OC1,True
657
+ CCOC(C1C=C(C#N)C(Cl)=NC=1C)=O,True
658
+ CCOC(C1C=C(C#N)C(=O)NC=1C)=O,True
659
+ CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C(=O)NCCNC(=O)NC4CCN(CC4)C5=CC=CC=N5)NCC(C6=CC=CC=C6)C7=CC=CC=C7)O)O,False
660
+ C1C=C2N(C(NC2=NC=1)=O)C1CCNCC1,True
661
+ C1C[C@H]2[C@@H](C1)C3=C(C=CC(=C3)O)O[C@H]2C4=CC=C(C=C4)O,False
662
+ C1C=C2C(C(CCO2)=O)=CC=1CCOS(C(F)(F)F)(=O)=O,True
663
+ COCC(N)C1CC1,True
664
+ C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O,True
665
+ CN1C(C2CCNCC2)=NC(C2C=CC(F)=C(C(F)(F)F)C=2)=C1,True
666
+ C1C=C(C(F)(F)F)C=C(C2N=C(C3CCNCC3)NC=2)C=1,True
667
+ C1=CC(=C(C=C1Cl)Cl)C(=O)NS(=O)(=O)C2=CC=C(S2)Br,True
668
+ C[C@@](C(=O)NC1=C(C=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N(C)C)Cl)(C(F)(F)F)O,True
669
+ C(N)C(CP(O)=O)=O,True
670
+ C1=CC2=C(NN=C2N=C1)CN3C4=C(C=N3)C(=C(C=C4)Cl)OC5=CC(=CC(=C5)C#N)Cl,False
671
+ CNC(C1C=C2CC(N(C3CCN(CC(N4CC5C(CCC5)C4)=O)CC3)C2=CC=1)=O)=O,True
672
+ C1C=C(C)C=CC=1C(OCC1C=C([N+]([O-])=O)C=C([N+]([O-])=O)C=1)=O,True
673
+ CCC1=C(C(=CC(=C1)C2=NOC(=N2)C3=CC(=NC(=C3)C)N(CC)CC)C)OC[C@H](CNC(=O)CO)O,True
674
+ CCN(C1C=C(C(O)=O)C=C(C)N=1)CC,True
675
+ CCC1C(O)=C(C)C=C(/C(/N)=N/O)C=1,True
676
+ CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4,False
677
+ C[C@@H](C1CC1)N2C=C(N=C(C2=O)NC3=C(C=C(C=C3Cl)OC(F)F)Cl)Cl,True
678
+ C1CCC(CC(NC(CNC(COC2C=CC(C3N(C4C=CC(F)=CC=4)C(=O)C3SCC(O)C3C=CC(F)=CC=3)=CC=2)=O)=O)C([O-])=O)CC1,False
679
+ COC1=C(C=CC2=C1CC[C@H](CC2)N3CCOCC3)NC4=NC=C(C(=N4)N[C@@H]5[C@@H]6C[C@H]([C@@H]5C(=O)N)C=C6)Cl,True
680
+ C1C=CC2CN(CC(N3CCN(C4C5C(=CC(F)=CC=5)NN=4)CC3)CO)CC=2C=1,True
681
+ [H]C(N1CCC(C2C3C(=CC(F)=CC=3)ON=2)CC1)(CO)CN1CC2C=C(F)C=CC=2C1,True
682
+ C1CN(CC1(F)F)C(=O)[C@@H]2C[C@@H](CN2)N3CCN(CC3)C4=NC=CC=N4,True
683
+ CCC1C=CC(CC2C=CC=C(C3OC(O)C(O)C(O)C3O)C=2)=CC=1,False
684
+ C1CC2C=C(C1CC2=O)C3=CC=CC=C3,True
685
+ CC1C(NC(COC2C(C(C3C=C(C(F)(F)F)C=C(F)C=3)=O)=CC(Cl)=CC=2)=O)=CC=C(C(O)=O)C=1F,True
686
+ CCC(O)(C(F)(F)F)C1N=NN(CC2C=C3C(C(C4C=C(F)C=CC=4)=CC(O3)=O)=CC=2)C=1,True
687
+ CN(CCC1NC2C(=CC(CN3N=CN=C3)=CC=2)C=1)C,True
688
+ C[C@@H]1CN(CCN1S(=O)(=O)C2=CC=CC(=C2)[C@](C)(C(F)(F)F)O)C3=C(C=C(C=C3)F)C(F)(F)F,True
689
+ C1C=C(S(Cl)(=O)=O)C(S(C)(=O)=O)=CC=1,True
690
+ CCOC1N2C(=NC(S(Cl)(=O)=O)=N2)C=C(F)N=1,False
691
+ CC(C)C[C@@H](/C=C/[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCC3=CC=CC=C3)C(=O)NC4CC(N(C(C4)(C)C)[O])(C)C)NC(=O)OC(C)(C)C,False
692
+ CC1C(C(NCCC(N2CCC(N(C(NOC)=O)CC3C=CSC=3)CC2)C)=O)=C(C)N=C(Cl)C=1,True
693
+ CC(N1CCC(=O)CC1)CC#N,True
694
+ CC1C(C(O)=O)=C(C)N=C(Cl)C=1,True
695
+ CONC(OC1C=CC([N+]([O-])=O)=CC=1)=O,True
696
+ CC12C(F)3C(C4C(CC3O)(C)C3(OC(OC3C4)C3C=CC(SC4C=C(SC)C=CC=4)=CC=3)C(CO)=O)CC(F)C1=CC(=O)C=C2,False
697
+ CSC1C=CC=C(SC2C=CC(C(=O)[H])=CC=2)C=1,True
698
+ C1C=C2N(C(C3C=COC=3)=NC2=CC=1C(O)=O)C1CCCCC1,True
699
+ C#CCCCC1C(O)C1,True
700
+ CCCC1C(OCC2C=CC(C(O)C3C=C(C#N)C=CC=3)=CC=2)=CC=C(C(C)=O)C=1O,True
701
+ CC(C)(CC1=CC=CC(=C1)CC(=O)NCC2=CC(=CC=C2)C3=CC=C(C=C3)O)NC[C@@H](C4=CC(=C(C=C4)O)NS(=O)(=O)C)O,False
702
+ CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2,True
703
+ CC(C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)N3CC(C3)OC4=CC=CC(=C4)O,False
704
+ CCC[C@@H](C)C[C@@H](CC(=O)O)N,True
705
+ CC1=CC(=NN1)NC2=NN3C(=C(N=C3C(=C2)CN4CCOCC4)C)CC5=C(C=C(C=C5)Cl)F,True
706
+ CC1N=C2C=CC(Cl)=NN2C=1C(C1C(F)=CC(Cl)=CC=1)=O,True
707
+ CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,True
708
+ CC(C)1C(C2C=C(C(OC)=O)C=CC=2O)CCC1,True
709
+ C1[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC2=C(C=CC(=C2)C3=CC1=C(C=C3)O)O)C(=O)O)C[C@H](CN)O)N,False
710
+ CC1N=CC(CN)=C(N)N=1,True
711
+ CCc1noc(C2CN=CNC2)n1,False
712
+ CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC,True
713
+ CC(C)(CC1=CC=CC(=C1)CC(=O)NCC2=CC(=CC=C2)C3=CC=C(C=C3)O)NC[C@@H](C4=CC(=C(C=C4)O)NS(=O)(=O)C)O,False
714
+ C1CN(CCC1OC2=C(C=CC(=C2)F)Br)C3=NOC(=C3)C4=NN(N=N4)CC(=O)O,False
715
+ C1C=CC2ON=C(N3CC4N(CC(COC5C=CC=CC=5)CC4)CC3)C=2C=1,True
716
+ CCC[C@@H](C)C[C@@H](CC(=O)O)CN,True
717
+ CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3,True
718
+ CC1(OB(CC#C[Si](C)(C)C)OC1(C)C)C,True
719
+ CC(NC(C1C(C2C=CC(C(F)(F)F)=NC=2)(C)C1)=O)C1C=C(F)C(NS(C)(=O)=O)=CC=1,True
720
+ CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O,True
721
+ C[C@@H](C(=O)N)NS(=O)(=O)C1=CN=C2N1[C@](C(=O)N2C3=CC(=CC(=C3)Cl)Cl)(C)CC4=CC=C(C=C4)OC(F)(F)F,False
722
+ CN1C[C@@H]2[C@H](C1)C2CN(CC3=CC(=C(C=C3)F)Cl)C(=O)C4=CN(C=N4)C,True
723
+ CN1C(=CC=N1)C2=CC=C(C=C2)SC3=CC=CC(=C3)C4(CCOCC4)C(=O)N,True
724
+ C1CN(C(CCOC2C=C(CC(O)=O)C=C(Cl)C=2)2CCN(C3SC4C(C=CC(C(F)(F)F)=N4)N=3)CC2)CC1,False
725
+ C1C=C(F)C=C(SC2C3C(=CC=CN=3)N([H])C=2C(N)=O)C=1,True
726
+ CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC,True
727
+ CCC[C@@H](C)C[C@@H](CC(=O)O)N,True
728
+ C[C@@H](C(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)F)OC(=O)[C@H](C(C)C)N,False
729
+ CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O,True
730
+ CC(C)NCC(COC1=CC=C(C=C1)CCOC)O,True
731
+ CC1N(CS(C)(=O)=O)N=C(C2CC2)C=1OC1C=C(C)C(C#N)=C(C)C=1,False
732
+ CC1C=CC2C(N3CCN(CCC4C=C(N5C(=O)NCC5)C=CC=4)CC3)=CC=CC=2N=1,True
733
+ C1CC2C=C(C1CC2=O)C3=CC=CC=C3,True
734
+ C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N,True
735
+ CC1N(CC2C=CC(CC(NC(OC(C)(C)C)=O)C(O)=O)=CC=2)C(C)CCC1,True
736
+ C(CCOCC12CC3CC(C1)CC(C3)C2)CCN1C(CO)C(O)C(O)C(O)C1,True
737
+ CC(N1N=C2C(CCNCC2)=C1C1C=CC(F)=CC=1)C,False
738
+ CC1(C=CC2=C(O1)C=CC3=C2OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O)C,False
739
+ CC(N)(CC1C=C(CC(OC)=O)C=CC=1)C,True
740
+ CC(C)C(=O)OC1=C(C=C(C=C1)CO)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2,True
741
+ CN1C(=O)C=C(C2C(C(N(C3CC3)CC3C=C(Br)C(C)=C(CCCOC)C=3)=O)CNCC2)C=C1,False
742
+ CC(CCC1C=CC=CC=1)=O,True
743
+ C[C@]1(C(=O)N(C(=O)N1C)C2=CC(=CC(=C2)Cl)Cl)CC3=CC=C(C=C3)Br,True
744
+ C=CCC(N)(C1C=C(C)C=C(C)C=1)C1C=C(C)C=C(C)C=1,True
745
+ CCOC(C(NC(OC(C)(C)C)=O)C(C1C=CC=CC=1)O)=O,True
746
+ CCO[C@@H](CC1=CC=C(C=C1)OC)C(=O)OCC,True
747
+ C(C(O)=O)C(C1C=CC=CC=1)N,True
748
+ C1CC(NCC2N=CC=CC=2)C(NCC2C=CC=CC=2)CC1,True
749
+ CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C3=CN(C=CC3)C)N=[N+]=[N-],True
750
+ CN1CCN(CC1)CCOC2=CC3=C(C(=C2)OC4CCOCC4)C(=NC=N3)NC5=C(C=CC6=C5OCO6)Cl,True
751
+ C1C=C(C(N)=O)C2C(=CN(N=2)C2C=CC(C3CNCCC3)=CC=2)C=1,False
752
+ CC1N(S(C2C=CC=C3C=NC=C(F)C=23)(=O)=O)CCCNC1,True
753
+ C(NC1CC1)1CC1,True
754
+ CCS(=O)(=O)C1=NC=C(C=C1)OC2=CC(=CC(=C2)C(=O)NC3=NN(C=C3)C)O[C@@H](C)CO.CS(=O)(=O)O,True
755
+ CC1C=C(O)C=C(C)C=1CC(N)C(O)=O,True
756
+ CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO,False
757
+ COC[C@@]12C[C@@]1(CCNC2)C3=CC(=C(C=C3)Cl)Cl,False
758
+ C=CC1C(N)(C(O)=O)C1,True
759
+ C1C(N)=NC(=O)N(C2SC(CO)OC2)C=1,False
760
+ CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O,True
761
+ C1C(C2SC=CC=2N)=CC=C(Cl)C=1,True
762
+ CC(O)C(C1C=C(F)C=CC=1F)1OC1,True
763
+ C1=CC=C(C=C1)CN2C3=CC(=NC(=C3NC2=O)N)C(F)(F)F,True
764
+ COC1=C(C=C2[C@@H]3C[C@@H]([C@H](CN3CCC2=C1)N4C[C@H](CC4=O)CF)N)OC,False
765
+ C1C(=O)OCC1CF,True
766
+ C[C@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F,True
767
+ CCCCCCCCOC1=C(C=C(C=C1)C2=NN=C(S2)[C@](C)(CO)N)C(F)(F)F.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O,True
768
+ CN(CCN(C1COC2C=CC=CC=2C2N(C3C(C=2C2CCCCC2)=CC=C(C(O)=O)C=3)C1)C)C,False
769
+ CC1N(C2C=CC(F)=CC=2)C(C)=NC=1C#CC1C=CC=CC=1,False
770
+ COC(C1C2S(CC(N)(C(OC)=O)C12)(=O)=O)=O,False
771
+ C(C1C=CC=CC=1)(C1C=CC=CC=1)(C1C=CC=CC=1)O/N=C(\C(O)=O)/C1N=C(N)SN=1,True
772
+ C1[C@@H](COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F,False
773
+ C(C(F)(F)F)(OC(F)F)Cl,False
774
+ C1C[C@@H]2C=C(C[C@H]1[NH2+]2)C3=CC4=CC=CC=C4S3,False
775
+ CCC1=C2C(=CC=C1)C(=CN2)CCO,True
776
+ CC#C[C@@H](CC(=O)O)C1=CC=C(C=C1)OCC2=CC(=CC=C2)C3=CC=C(C=C3)C(F)(F)F,True
777
+ CC#CC(C1C=CC(O)=CC=1)CC(O)=O,True
778
+ C1C=C(CBr)C=C(C2C=CC(C(F)(F)F)=CC=2)C=1,True
779
+ CC(OC(N1C(C(O)=O)(C)COC1(C)C)=O)(C)C,True
780
+ C1C=C(Cl)C(CC2SC3C(=C(NC4C=CC(C(F)(F)F)=CC=4)N=CN=3)N=2)=C(Cl)C=1,True
781
+ CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N5CC5)OC)N4C)N,False
782
+ COC1C=CC(C(CC2C(Cl)=CN=CC=2Cl)=O)=C2OC(OC=12)1CCCC1,True
783
+ C1C(Cl)=CC(Cl)=C(C2C(C#N)=C(N3CCOCC3)SC=2C2NN=CN=2)C=1,True
784
+ CCOC(C1SC(N2CCOCC2)=C(C#N)C=1I)=O,True
785
+ C[C@@H]1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl,True
786
+ COCC(N)CCO,True
787
+ CCC(NC1N2C(=C(C3C=CC(OC)=NC=3C)C(C)=N2)N=C(C)N=1)C,False
788
+ CC1=CC=C(C=C1)CNC(=O)C2=NN(C(=C2C(C)C)CC[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F,False
789
+ C1CN(C(C2C=C(F)C(B(O)O)=CC=2)=O)CC1,True
790
+ CC1(CN(CCCOC2C=CC(C3CCN(C(C4C5C=CC=CC=5C(CCC(O)=O)=CC=4)=O)CC3)=CC=2)CCC1)C,True
791
+ CC(C)1CNCCC1,True
792
+ C1C(/C=C/C(OCC2C=CC=CC=2)=O)C2C=CC=CC=2C(C(O)=O)=C1,False
793
+ C1OC(CCCC(N)C(O)=O)OC1,True
794
+ CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)[O-])C(=O)NCC3=CC=C(C=C3)F,False
795
+ CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4,True
796
+ CN1C(CC2C3C=C(Br)C=CC=3NC=2)CCC1,True
797
+ CN1C(CCC2OCCCO2)CCC1,True
798
+ CC1(COC(CCC2N(C)CCC2)OC1)C,True
799
+ CS(OC1CN(CC2C=CC=CC=2)C1)(=O)=O,True
800
+ C1C2CC(OC=2C(C2C(Cl)=CC=CC=2Cl)=CC=1F)CN,True
801
+ CC(N1C(C(N2CCN(C3CCC3)CCC2)=O)CC(OC2C=CC=C(F)C=2)C1)=O,True
802
+ CC1SC(C)=C(C(NC(C2C=CC(C(O)=O)=CC=2)2CC2)=O)C=1CC1C=CC(C(F)(F)F)=CC=1,True
803
+ COC(C1C=CC(C(N=C=O)2CC2)=CC=1)=O,True
804
+ CCC(O)(C(F)(F)F)C(NN)=O,True
805
+ CC[C@](C1=NN=C(O1)NCC2=CC3=C(C=C2)C(=CC(=O)O3)C4=CC=C(C=C4)F)(C(F)(F)F)O,True
806
+ C1N(CC2C=CC=CC=2)C2C(CNC2)OC1,True
807
+ CN1C(C2C=CC(C(F)(F)F)=CC=2)=NC(C2C=C(OC)C=C(OC)C=2)=C1C1C=C2C(C=CC=C2)=CC=1,True
808
+ CC1C=C(C2C3C(=CC=CC=3)C(=O)NN=2)SC=1,True
809
+ CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2C3=CC=C(C=C3)C#N)C4=NC=C(C=C4)C(=O)O)C5=CC(=CC(=C5)Cl)Cl,False
810
+ CC1=CN(C=N1)C2=CC=C(C=C2)C3=NC4(CCCC4)N(C3=O)CC(=O)NC5=CC=C(C=C5)C(F)(F)F,False
811
+ CC1C(C2C(=O)N(C)C3N(N=CC=3C=2)C2C(F)=CC=CC=2F)=CC(C(NC2CC2)=O)=CC=1,False
812
+ CN1C(=O)C(Br)=CC2C=NN(C3C(F)=CC=CC=3F)C1=2,True
813
+ C1C=C(F)C(N2N=CC(C#N)=C2N)=C(F)C=1,True
814
+ CC1(OC2C3C(C=CC=2C1)=CC=CC=3)C,True
815
+ C1C=C(O)C2NC=CC=2C=1,True
816
+ CC(N)CC1C2C=CC=C(OCC3C=CC=CC=3)C=2NC=1,True
817
+ CC1C([N+]([O-])=O)=C(O)C=CC=1,True
818
+ CCN(C(COC1C2NC=C(CC(N)=C)C=2C=CC=1)=O)CC,False
819
+ CC(C(O)(C1N=CNC=1)C1C=CC2C=C(OC)C=CC=2C=1)C,True
820
+ CC(C(NC(C(NC(NCCC1C=CC=CC=1)=O)1CC2C3C=CC=CC=3NC=2CC1)=O)C(N)=O)C,False
821
+ CC1C(C(C)=O)C(C)(C)CCC1,True
822
+ COC1C=C2C(N=C(N3CC4N=CN=C(N5CCOCC5)C=4CC3)NC2=CC=1OC)=O,True
823
+ CC(C1N(CCC2OC3C=CC(C4C=CC(C#N)=CC=4)=CC=3C=2)CCC1)C,True
824
+ CC1(OC2C(CNC2)O1)C,True
825
+ CCCCCCCCCCOC1C(OCCCCCCCCCC)=C(OCCCCCCCCCC)C=C(C(O)=O)C=1,True
826
+ CC(OC(NC(C(O)=O)CC1N(COCC2C=CC3C=CC=CC=3C=2)C=NC=1)=O)(C)C,True
827
+ CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl,True
828
+ CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O,True
829
+ CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F,True
830
+ CCCC(NC1CC2C(=CC(F)=CC=2F)CC1)C(NC1N=CN(C(CNCC(C)(C)C)(C)C)C=1)=O,True
831
+ C(C1C=CC=CC=1)(OC1C(=O)OC(=O)C1OC(C1C=CC=CC=1)=O)=O,True
832
+ CC(NC1CC(C(O)=O)CCC1)=O,True
833
+ CC(N)(C1N=CON=1)C,True
834
+ CC(NC(C)=O)C1N=CC(F)=CN=1,True
835
+ CNC(C1C2C(=CC(N(S(C)(=O)=O)C)=C(Br)C=2)OC=1C1C=CC(F)=CC=1)=O,False
836
+ C1C(C(O)=O)C2C=NC(N3N=NN=C3)=NC=2C1,False
837
+ CCC[C@@H]1CC(=O)N(C1)[C@@H](CC)C(=O)N,True
838
+ C[C@@H](CC(=O)C1=CC2=CC(=C(C=C2S1)OC)OC)C(=O)O,True
839
+ CC(S(C)(=O)=O)(C#CC1C=CC(C2C=CC(Cl)=C3C(NS(C)(=O)=O)=NN(CC(F)(F)F)C=23)=C([C@@H](NC(CN2N=C(C(F)(F)F)C3[C@@H]4[C@H](C(F)(F)C2=3)C4)=O)CC2C=C(F)C=C(F)C=2)N=1)C,False
840
+ C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3)C4CCN(CC4)CC5=CC=CC=C5,True
841
+ C1N=NNC=1,True
842
+ CC12CC(C(NC3CCC(N)CC3)=O)3CC(CC(C4C=CC=CC=4)(C3)C1)C2,False
843
+ CC#CC(=O)N1CCC[C@H]1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5,False
844
+ Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1ccc(cc1)C(=O)N1CCCCC1,True
845
+ CCN(C1=CN(N=C1Cl)C2=CN=CC=C2)C(=O)CCSCCC(F)(F)F,False
846
+ C[C@@H]1CN([C@H](CN1C(=O)C=C)C)C2=NC(=O)N(C3=NC(=C(C=C32)F)C4=C(C=CC=C4F)O)C5=C(C=CC=C5S(=O)(=O)C)C6CCC6,False
847
+ CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C,True
848
+ CC1C(C)=C(Br)C=CC=1C(C1N=CNC=1)C,True
849
+ CC1C(C)=C(C(C(CBr)=O)C)C=CC=1,True
850
+ CC1=C(C=CC=C1C2=CC(=NC(=N2)N)C3=CN(N=N3)CC4=NC(=CC=C4)C(C)(C)O)C#N,True
851
+ C1C=C(C2C(CO)C2)C=NC=1,True
852
+ C(C)1C2N(C(C3C=C(C(O)4COCCC4)C=CC=3Cl)=NN=2)C2N=CC=CC=2N=1,False
853
+ C(C1C([N+]([O-])=O)=NON=1)1C(C2C([N+]([O-])=O)=NON=2)=[N+]([O-])ON=1,False
854
+ C[C@H]1CN(CCN1C2=NC(=O)N(C3=NC(=C(C=C32)F)C4=C(C=CC=C4F)O)C5=C(C=CN=C5C(C)C)C)C(=O)C=C,False
855
+ COC(C1N=C(Cl)C(Cl)=C(Cl)C=1)=O,True
856
+ CC1C=CC2C(S(NC(C3C4C(=C(C5CCC5)C=CC=4OC)OCC3)=O)(=O)=O)=CC=CC=2N=1,False
857
+ CC(=O)NC1=CC=C(C=C1)OP(=O)(C(CC2=CC=C(C=C2)N=C(N)N)NC(=O)OCC3=CC=CC=C3)OC4=CC=C(C=C4)NC(=O)C,False
858
+ COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)OC)OC,True
859
+ CC(N1C(=O)C2C(=CC(C3C=CN4C(=C(C(NC5CCC(O)(C)CC5)=O)C(N)=N4)N=3)=CC=2OC(F)F)C1)C1CC1,False
860
+ CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O,True
861
+ CC1=CC2=C(C=C1OCC(=O)O)ON=C2CCC3=C(N=C(S3)C4=CC=C(C=C4)C(F)(F)F)C(C)C,False
862
+ CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C,True
863
+ C[C@@H](C1=C(C=NN2C1=NC=C2)NC(=O)NC3=CC(=C(N=C3)N4N=CC=N4)Cl)OC,False
864
+ CC(OC(NC(C(N)=O)CC1C(=O)NCC1)=O)(C)C,True
865
+ C1C2(NC3C(=CC(C(O)=O)=CN=3)OCC2)C1,False
866
+ C1=CC(=C(C2=C1NC=C2)Cl)Cl,True
867
+ C1C=C(N(C2C=CC=CC=2)C2C=CC(N(C3C=CC=CC=3)C3C=CC=CC=3)=CC=2Br)C(Br)=CC=1N(C1C=CC=CC=1)C1C=CC=CC=1,True
868
+ C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)N,True
869
+ CC1C(=O)NC(=O)N(C2OC(COP(OC3C(COP([S-])(OC4C(OC)C(N5C(=O)N=C(N)C=C5)OC4CO)=O)OC(N4C(=O)NC(=O)C(C)=C4)C3)([O-])=O)C(O)C2)C=1,False
870
+ C1CN2C(CO)(CC(F)C2)C1,True
871
+ C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3)CNC(=O)C(C4=CC=C(C=C4)Cl)(F)F,True
872
+ C1CC1CN2[C@H]3COC4=C5C=CC(=CC5=NN4[C@H]3[C@@H]([C@@]26C7=C(C=C(C=C7)Cl)NC6=O)C8=C(C(=CC=C8)Cl)F)C(=O)O,False
873
+ C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,True
874
+ CC(C)(C1=NC(=NO1)C2=CC=CC=C2)NC(=O)C3=C([C@H]4[C@@]56CCN([C@@H]([C@@]5(C3)O)CC7=C6C(=C(C=C7)O)O4)CC8CC8)O,False
875
+ CN1C=CNC1=S,True
876
+ C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl,True
877
+ C1CNC2C(CNC2)C1,True
878
+ CC(=O)N1CCC2=C(C1)N=C(C(=N2)N3CCC(CC3)OC4=C(C=C(C=C4)F)F)N[C@@H]5CCOC5,True
879
+ CC(C1N=CC=C(C)C=1N1C(=O)NC(=O)C2C=C(F)C(Cl)=NC1=2)C,True
880
+ C1C=C2C(Cl)=NC(Cl)=NC2=NC=1,True
881
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C,True
882
+ C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C,False
883
+ C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O,False
884
+ C[C@@H]1[C@@H](CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl,True
885
+ C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O,True
886
+ C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O,True
887
+ C1[C@@H]2CNC[C@H]1C3=CC4=NC=CN=C4C=C23,False
888
+ C1[C@H]2[C@@H]([C@H]2[C@@]([C@@H]1O)(C(=O)O)N)C(=O)O,False
889
+ C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O,True
890
+ C1C[C@H](CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N,False
891
+ C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N,True
892
+ C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl,True
893
+ CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC,True
894
+ CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C,True
895
+ CC(C1=CN=C(C=C1)C(F)(F)F)S(=NC#N)(=O)C,False
896
+ CC(F)1C(=O)OC(CO)C1O,True
897
+ CC(NCC(O)COC1C2C(=CC=CC=2)C=CC=1)C,True
898
+ CC[C@@H](C(=O)N)N1CCCC1=O,True
899
+ CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO,True
900
+ CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4,True
901
+ CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O,True
902
+ CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,True
903
+ CN1C2=CC=CC=C2C(=C1O)N=NC(=S)N,False
904
+ COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O,True
905
+ CC(C(F)(F)F)(CC1(NC(=N)N(C(C2C=C(C3N(C(F)F)N=CN=3)C(Cl)=CC=2)COC(NC(C(F)(F)F)2CC2)=O)C1=O)C1C=CC(C2C=NN(C3CC3)N=2)=CC=1)C,False
906
+ CC(S(NCC1CCC(NC2OC3C=C(F)C=CC=3N=2)CC1)(=O)=O)(C)C,True
907
+ CC1OC(O)C(F)C(O)C1O,True
908
+ CC1OC=CC(OC(C)=O)C1OC(C)=O,True
909
+ CC(OC(N1CCC2NC(C([N+]([O-])=O)=CC=2CC1)=O)=O)(C)C,False
910
+ CNC(=O)C1=C(C(=CC(=C1)Cl)Cl)NC(=O)C2=CC(=NN2C3=C(C=C(C=N3)Cl)Cl)Br,True
911
+ C=C1CN2C(C(O)NC3C=C(OCCCCCOC4C(OC)=CC5C(N6C(C(O)C(C(OCC(SSC7C=CC([N+]([O-])=O)=CN=7)C)=O)C=5C=4)CC(=C)C6)=O)C(OC)=CC=3C2=O)C1,False
912
+ COC1C=CC(C(O)C2C=CC(Br)=CC=2)=CC=1,True
913
+ C1C=CC2CNC(CC=2C=1)1C(O)CNCC1,False
914
+ CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5,True
915
+ CS(C1C=CC(C(O)C(N)CO)=CC=1)(=O)=O,True
916
+ C1C=CC2S(S(CC3C=CC=CC=3)(=O)=O)(C(F)(F)F)C3C(C=2C=1)=CC=CC=3,False
917
+ CCC1C(C2C=C(C)C3CCC(O)C=3N=2)=C(CC)C=C(C)C=1,False
918
+ C1C[C@@H](C2=C(C1)C=CC=N2)N(CCCCN)CC3=NC4=CC=CC=C4N3,True
919
+ CC[C@H](C)[C@@H](C(=O)NC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)N(C)C(=O)C1=CC=CC=C1,True
920
+ COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4C[C@@H]5[C@H](C4)OCCO5,True
921
+ CN1C(=O)C2C=CC=CC=2C(C2C3C=CC=CC=3C(=O)N(C)C=2)=C1,True
922
+ CC(N1C2C3C=CC=CC=3N=C(N)C=2N=C1)(C)C,False
923
+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5)C,True
924
+ COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O,True
925
+ CCNC(=O)C[C@H]1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C,False
926
+ CC1=CC=C(C=C1)C2=C(C(=O)N[C@@](C2)(C3=CC=C(C=C3)OCCCC(F)(F)F)C(F)(F)F)C4=NNN=N4,False
927
+ C1C=CC(C2NN=NN=2)=CC=1,True
928
+ C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl,True
929
+ C1C2C(O)COC2OC1,True
930
+ CCCN(C(C(NC(C1N(C)CCCC1)=O)C(CC)C)=O)C(C(C)C)CC(C1SC=C(C(OC)=O)N=1)=O,False
931
+ CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC5=C(OC(=O)O5)C)C(C)(C)O,True
932
+ C1C=CC(C(N)CO)=CC=1,True
933
+ CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl,True
934
+ CC(O)CC1C=C2NC(OC2=CC=1)=O,True
935
+ C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C(N=C(N=C32)F)N)O)CO,True
936
+ C[C@H]([C@H](CO)O)OC1=NC(=NC(=C1)NS(=O)(=O)N2CCC2)SCC3=C(C(=CC=C3)F)F,False
937
+ COC(N1CCN(CC2C(F)=C([N+]([O-])=O)C=CC=2)CC1)=O.Br,True
938
+ C1CN(CCC1CN[C@@H]2C[C@H]2C3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O,True
939
+ CNCCC(OC1C2C=CC=CC=2C=CC=1)C1SC=CC=1,True
940
+ CC1=CC(=C(C=C1)C2=NC=CC=N2)C(=O)N3[C@H]4CC[C@H]([C@@H]3CC4)COC5=NC=C(C=C5)F,False
941
+ CC(CC(N)(COC1C=C2C(C3C(CO2)=CN=C(NC(C)=O)C=3)=CC=1)C)C,False
942
+ CC#CC(=O)N[C@H]1CCCN(C1)C2=C(C=C(C3=C2C(=C(N3)C)C)C(=O)N)F,True
943
+ CC1=CC(=CC(=N1)Cl)C2=C(N=C(N=N2)N)C3=CC=C(C=C3)F,True
944
+ CC1=CC=C(C=C1)S(=O)(=O)N=S(=O)(C2=CC=C(C=C2)Cl)F,False
945
+ C1CCC(C(O)=O)CC=1,True
946
+ CC1OC2C(C(NC)=O)=CC(C(NC3C4C3COC4)=O)=CC=2C1C1C=CC=CC=1,False
947
+ CC1CC(=O)C2C(=CC=C(C)C=2)C1,True
948
+ CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)NO)O)O,False
949
+ CC(C1C(O)=C(C(C)C)C=CC=1)C,True
950
+ COC1C=CC2N=CC(F)=CC=2C=1,True
951
+ CC1C=CC(NCC2C3C=CC=CC=3NC=2)=CC=1,True
952
+ CNC1(CCCCC1=O)C2=CC=CC=C2Cl,False
953
+ CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)NO)O)O,False
954
+ CC(C)C[C@@H](CC(=O)O)CN,True
955
+ COC1C=CC(CN2CCC(C3C=CC4N=C(C(N5CCN(CC6C=CC(C(F)(F)F)=CC=6)CC5)=O)NC=4C=3)CC2)=CN=1,True
956
+ C1CN(CC1(F)F)C2=NC(=CC(=N2)N3C[C@@H]4C[C@H]3CO4)C5=CC(=C(N=C5)N)OC(F)F,True
957
+ CC1C2=C(C(=CC=C2)SC3=NC(=CC(=N3)OC)OC)C(=O)O1,True
958
+ CC(C1C(=O)CC(C(O)CN(CC2C=CC(Cl)=CC=2)CCN(C)C)2C=1C1C(CC2)(C)C(C)2C(C3(C(CC2)C(C)(C)C(OC(CC(C(O)=O)(C)C)=O)CC3)C)CC1)C,False
959
+ C1C[C@H]2C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N,False
960
+ CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3,True
961
+ C1C=C2C(CCC(NCC(O)CO)=O)=CC=C(CCC(NCC(O)CO)=O)C2=CC=1,True
962
+ CC1N=C2SC(COC)=NN2C=1CN1C(=O)C=C(CCC(F)(F)F)C1,False
963
+ C(C)1C(C(C2C=CC=CC=2)=O)CCC(C(O)=O)C1,True
964
+ CN1N=CC(NC2N=CC=C(Cl)N=2)=C1,True
965
+ CC1N(C(C2C=C(C3CC3)N3C(=CC(C4C(F)=CC(C5C(C(O)=O)C5)=CC=4)=N3)N=2)=O)CCC2C=CC=CC1=2,False
966
+ C[C@H](C1CC1)C2=CC=CC(=C2O)C(C)C,True
967
+ CN(C)C(=O)CN1C=C(C(=N1)C2=C(C=CC(=C2)Cl)OC(F)F)NC(=O)C3=C4N=CC=CN4N=C3,True
968
+ C1CN(C(C2C=C3N=CNC3=CC=2)=O)C2C(C3C(C2)=CC=C(C#N)C=3)C1,False
969
+ CC[C@@H]1CN(C[C@@H]1C2=CN=C3N2C4=C(NC=C4)N=C3)C(=O)NCC(F)(F)F,False
970
+ B1([C@@H]2C[C@@H]2C3=C(O1)C(=C(C=C3)F)C(=O)O)O,False
971
+ CC(C)(C(=O)O)SC1=C(C=NC=C1)C2=CC=C(C3=CC=CC=C32)C#N,True
972
+ CC1=C(C=C(C=C1F)C(=O)NC2CC2)N3C=CN=C(C3=O)NC4(CC4)C5=CC=CC=C5OCCNC,False
973
+ CC(C)(COC1=CN2C(=C(C=N2)C#N)C(=C1)C3=CN=C(C=C3)N4CC5CC(C4)N5CC6=CN=C(C=C6)OC)O,False
974
+ CC1=CC(=NN1)NC2=NC(=NC(=C2)C)C3CCC(CC3)(C(=O)N[C@@H](C)C4=CN=C(C=C4)N5C=C(C=N5)F)OC,False
975
+ CNC(=O)C1=C(C=C(C=C1)C2=NN3C(=CN=C3N=C2)CC4=CC5=C(C=C4)N=CC=C5)F,True
976
+ CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)O)O)OC3=CC=CC=C3,False
977
+ CC1=CC(=CC(=N1)Cl)C2=C(N=C(N=N2)N)C3=CC=C(C=C3)F,True
978
+ CC1=C(C2=C(C=C1)C(=NC=C2)NC3=C(C(=CC=C3)Cl)F)NC(=O)C4=CSC5=C4N=CN=C5N,False
979
+ CC1C=C(O)C=C(N(C)C)N=1,True
980
+ OCC(F)(F)CN([C@@H]1C2=C(F)C=C(NC3CN(CCCF)C3)C=C2F)[C@H](C)CC4=C1NC5=C4C=CC=C5,False
981
+ CC(NCC(F)(F)CO)CC1C2C=CC=CC=2NC=1,True
982
+ CN1N=CN=C1C1C(=O)C2C(C(OC)=O)=CC(F)=CC=2NC1C1C=CC(F)=CC=1,False
983
+ CS(C1C2C(O)C(F)C(O)C=2C(OC2C=C(C#N)C=C(F)C=2)=CC=1)(=O)=O,False
984
+ CC(O)1C(N2C(=O)C(C(F)F)=CC3C=NC(NC4CCN(S(C)(=O)=O)CC4)=NC2=3)CCC1,True
985
+ CC1N=CC(CN)=C(N)N=1,True
986
+ COC1C=CC=CC=1C(O)C(O)=O,True
987
+ CC(OC(N1C2(COC(C)(C)OC2)C1)=O)(C)C,False
988
+ CC1C=C(C(C2C(=O)CCCC2=O)=O)C(=O)N(C2C=C(OC)C(OC)=CC=2)N=1,True
989
+ COC(N[C@@H](C(C)C)C(N1[C@H](C2=NC3=CC=C(C4=CC5=CC=C4CCC6=CC=C(CC5)C(C7=CC=C(N=C([C@H]8N([C@]9([H])[C@](CCCC9)([H])C8)C([C@H](C(C)C)NC(OC)=O)=O)N%10)C%10=C7)=C6)C=C3N2)C[C@@]%11([H])[C@]1([H])CCCC%11)=O)=O,True
990
+ CS(=O)(=O)C1=C2[C@@H]([C@@H]([C@@H](C2=C(C=C1)OC3=CC(=CC(=C3)C#N)F)F)F)O,False
991
+ C1N2C(=NC3N(C4OC5COP(OC5C4O)([O-])=S)C(Br)=NC=3C2=O)NC=1C1C=CC=CC=1,False
992
+ C1C2C(=CC(Cl)=C(C(O)=O)C=2Cl)CNC1,True
993
+ CN(C)C[C@@H]1[C@@](C2=CC=C(C=C2)C#CC3=CC=CC=C3)([H])[C@@]4([H])N1C[C@@H]([C@@H](CN(C4)C(NC5=CC=C(C=C5)OC)=O)O)O,False
994
+ FC1=CC=C(NC(C2=NC=C(C(F)F)N=C2)=O)C=C1[C@@]3(N=C(N)SC4)[C@@]4([H])[C@@H](C)OC3,False
995
+ CC(C(OCC1OC(N2C(=O)N=C(NO)C=C2)C(O)C1O)=O)C,False
996
+ C1C=C(S(N2CCNCCC2)(=O)=O)C2C(=CN=CC=2)C=1,True
997
+ C1C=C(CC2C3N(C=CN=3)C=C(C3NN=C(C(F)(F)F)N=3)N=2)C(F)=CC=1,False
998
+ CC(C1C=CC=CC=1)N1C(=O)C2N(C(N(CC3C=CC=CC=3)C2C1=O)=O)CC1C=CC=CC=1,True
999
+ C1C(C2ON=C(C3C(Cl)=CC(F)=CC=3Cl)C=2COC2C=CC(C(O)3CN(C4N=CC(C(O)=O)=CC=4F)C3)=C(Cl)C=2)C1,True
1000
+ CC([Hg])C1C=C(OC)C(S(N)(=O)=O)=CC=1OC1C=NC(N)=NC=1N,False
1001
+ CCCOC1C(C2NC(=O)C(CC)=C(CC)N=2)=CC(NC(CN2CCN(C)CC2)=O)=CC=1,False
1002
+ CC(OC(C(NP(OC1C=CC=CC=1)(OCC1OC(N2C(=O)NC(=O)C=C2)C(C)(Cl)C1O)=O)C)=O)C,False
1003
+ C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)NC3CCNCC3,False
1004
+ CCC(NC(C1C=CC(OC)=NC=1)=O)C1CCC(C2C(C(F)F)=C(OC)N=CC=2)CC1,False
1005
+ C1C=CC(COC2C(=O)C=CN3C=2C(N2C(=N3)COCC2)=O)=CC=1,False
1006
+ CC1N2C(CN3C([S])=C(C(NCC4C(F)=CC(F)=CC=4)=O)C(=O)C(O)=C3C2=O)OCC1,False
1007
+ CC(NC1C=C(F)C=C(F)C=1)C1C=C(C(N(C)C)=O)C=C2C(C=C(OC=12)N1CCOCC1)=O,True
1008
+ CN1C(C(N)(C2C=C3C(C4C=CC=C(Cl)C=4)=CC(N(C)C3=CC=2)=O)C2C=CC(Cl)=CC=2)=CN=C1,True
1009
+ COCCOC1C=CC(C2C3C(NC=NC=3N(C3C=CC=CC=3)C=2)=O)=CC=1,False
1010
+ C1C=C2C(CC(O)=O)=C3N(C2=C(F)C=1)CC(N1N=NC=C1CC1C=CC(F)=CC=1)CC3,False
1011
+ CC1(S(=O)(=O)C2N(C(C2)=O)C1C(O)=O)CN1N=NC=C1,False
1012
+ CC1OCC(C2SC=C(N)N=2)2C(CSC(NC(C3C=CC=CC=3)=O)=N2)C1,False
1013
+ CC1C(C(N2C3C(S(C4C=CC(F)=CC=4)(=O)=O)(C4C(CC3)=CC(C(F)(C(F)(F)F)C(F)(F)F)=CC=4)CC2)=O)CCC(C(O)=O)C1,False
1014
+ CCOC(C(Br)CCC(Br)C(OCC)=O)=O,True
1015
+ CCOC(/C(/C(C1C(F)=CC(F)=C(F)C=1)=O)=C\NC1CC1)=O,True
1016
+ CCOC1C=C(C(N2C(=O)C3C(=CC=CC=3NC(C)=O)C2=O)CS(C)(=O)=O)C=CC=1OC,True
1017
+ CC1NC2C(=CC(Cl)=C(OC)C=2)C(=O)C=1C1C=CC(OC2C=CC(OC(F)(F)F)=CC=2)=CC=1,True
1018
+ C1NC2CCC1OC2,True
1019
+ CCOCC1NC(=O)C(C2OC(CC3C=CC(Cl)=CN=3)=NN=2)=C(O)C=1C1C(OC)=CC=CC=1OC,False
1020
+ CCCC1N(CC2C=CC(C3C=CC=CC=3C(O)=O)=CC=2)C2C(=C(C=C(C3N(C)C4C=CC=CC=4N=3)C=2)C)N=1,True
1021
+ C1C2C=CC(O)=CC=2C(=O)C2C=CC(Cl)=CC=2C1,True
1022
+ CCC(C(N(C(C(N(C(C(NC(C(NC(C(NC(CCl)=O)CC1C=CC=CC=1)=O)C)=O)CCCCNC(OC(C)(C)C)=O)=O)C)CC(C)C)=O)C)C(OC)CC(N1C(C(NC(C(N)=O)CS[Tl])=O)CCC1)=O)C,False
1023
+ CNC1CN(C2N=C(N)N=C(NCC3CC3)C=2)CC1,True
1024
+ CCCCCCCC(OC(CCCN(C(SCCCN(C)C)=O)CCCC(OC(CCCCCCC)CCCCCCC)=O)=O)CCCCCCC,False
1025
+ CC(OC(N1CCC2(OCC(N)C2)CC1)=O)(C)C,True
1026
+ C(CC1C2C(=CC=C(C#N)C=2)NC=1)CCN1CCN(C2C=CC3OC(C(N)=O)=CC=3C=2)CC1,True
1027
+ CN1N=CC(N)=C1,True
1028
+ CC(OCCC(Cl)C(C)=O)=O,True
1029
+ CCOC(C(NP(OC1C=CC=CC=1)(COC1OC(N2C3N=CN=C(N)C=3N=C2)C(F)=C1)=O)C)=O.[K],False
1030
+ CC(C(OCC1OC(N2C(=O)N=C(NO)C=C2)C(O)C1O)=O)C,False
1031
+ C1N=C(N)C2N=CN(C3OC(C(O)=O)C(O)C3F)C=2N=1,True
1032
+ CCCC1NC2C(=C(C=C(C3N(C)C4C(=CC=CC=4)N=3)C=2)C)N=1,True
1033
+ CCC(COC(C(NP(OC1C=CC=CC=1)(OCC1OC(C2N3C(C(N)=NC=N3)=CC=2)(C#N)C(O)C1O)=O)C)=O)CC,False
1034
+ CCCCCCCCCCCCCCCC(NC(C(OC(C)(C)C)=O)CCC(NCCCCC(NC(OCC1C2C=CC=CC=2C2C=CC=CC1=2)=O)C(O)=O)=O)=O,True
1035
+ CC1C(C(N2C3C(S(C4C=CC=CC=4)(=O)=O)(C4C(CC3)=CC(C(F)(C(F)(F)F)C(F)(F)F)=C(F)C=4)CC2)=O)CCC(C(O)=O)C1,False
1036
+ CC(O)(CC1N=CC(Br)=CC=1)C,True
1037
+ C1NC(C(N)=O)=C(N)N=1,True
1038
+ C[C@H](CC[C@H](C(C)C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C,True
1039
+ C1C=C(Cl)C=C(C2C=C(O)C(C(NCC(O)=O)=O)=NC=2)C=1,True
1040
+ C1C=CC(C(F)(F)COCCCCCCN)=CC=1,True
1041
+ CCCCCCCC(CCC1C=C(OC)C(O)=CC=1)=O,True
1042
+ CN1C(=O)N(CC2C=CC=CC=2C#N)C(N2CC(N)CCC2)=CC1=O,True
1043
+ C1C=CN=C(CCNC)C=1,True
1044
+ C1NC(=O)C2=C(N)C=NN2C1,True
1045
+ C(N)1C([N+]([O-])=O)=NC([N+]([O-])=O)=C(N)[N+]=1[O-],True
1046
+ CN1CC(F)C(N)CC1,True
1047
+ CC(C(NC(OC)=O)C(N1C(C2NC(C3C=CC(C4C=CC(C5C=CC6NC(C7N(C(C(NC(OC)=O)C(C)C)=O)CCC7)=NC=6C=5)=C5C=4C4CC5CC4)=CC=3)=CN=2)CCC1)=O)C,False
1048
+ CN(CCCOC1C=C2N=CN=C(NCCC3SC(NC(NC4C=CC=C(Cl)C=4)=O)=NC=3)C2=CC=1)C,True
1049
+ CC1C2C(=CC=C(O)C=2)OC=1,True
1050
+ CC(C(OC(NCC(C1C=CC(Cl)=CC=1)CC(O)=O)=O)OC(C(C)C)=O)C,True
1051
+ CC(OC(C(NP(OC1C=CC=CC=1)(OCC1OC(N2C(=O)NC(=O)C=C2)C(Cl)(C)C1O)=O)C)=O)C,False
1052
+ CC(N1CCN(CC2OC(C3C=C(C4C5C=CNC=5C=CC=4)C=C4C=3C=NN4)=NC=2)CC1)C,False
1053
+ C1C=C2C(OC3CCC(NC(C4C=CC=C(F)C=4)=O)CC3)=CC=NC2=C(C#N)C=1,True
1054
+ CC1N(C2N=C(C3C=CN=C4C=3C=CN4)N=C(C(S(C)(=O)=N)3CC3)C=2)CCOC1,True
1055
+ CC1N(C2N=C(C3C=CN=C4C=3C=CN4)N=C(C(S(C)(=O)=N)3CC3)C=2)CCOC1,True
1056
+ C#CC1(OC(N2C3N=C(N=C(N)C=3N=C2)F)CC1O)CO,True
1057
+ CC(OCP(O)(O)=O)CN1C2N=CN=C(N)C=2N=C1,False
1058
+ CN1C(=O)N=NC1=O,False
1059
+ C1C(Cl)NC2NN=CC=2C=1Cl,False
1060
+ CC(OC1C(Cl)=CC=CC=1Cl)C1NCCN=1,True
1061
+ C1C(F)CCC(N)C1,True
1062
+ C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@@H](C3=C)O)OCCCO)O)C,False
1063
+ CCOC(C(NP(OC1C=CC=CC=1)(COC1OC(N2C3C(=C(N=CN=3)N)N=C2)C(F)=C1)=O)C)=O,False
1064
+ C1C=CC(F)=C(COC2C=CC(C3NC(C(N)=O)CC3)=CC=2)C=1,True
1065
+ CC(CC1C=C(C)C(CCC=O)=CC=1)C,True
1066
+ C1CC(N2N=CC=C2C2C=CC(Cl)=C(N)C=2)OCC1,True
1067
+ CC(C1C=C(C(O)CN2C3C(C(O)=O)=CC=CC=3C=C2)C=C(C2C=CC3OCC(N)C=3C=2)C=1)C,False
1068
+ CC1(S(=O)(=O)C2N(C(C2)=O)C1C(O)=O)CN1N=NC=C1,False
1069
+ CC1(S(=O)C2N(C(C2Br)=O)C1C(OC(C1C=CC=CC=1)C1C=CC=CC=1)=O)C,True
1070
+ CC(O)1C(N)CCC1,True
1071
+ C1C=NC=CC=1C(O)CCO,True
1072
+ CC(C(O)=O)C1C=CC=CC=1,True
1073
+ CCCCCCCCCCCCCCCCCC(OCC(OC(CCCCCCCCCCCCCCCCC)=O)COCC1OC(CS([O-])(=O)=O)C(O)C(O)C1O)=O.[Rb+],False
1074
+ CC(C1CC=C(C)C=C1)C,True
1075
+ C1C=C(COC2C=CC(C3NC(C(N)=O)CC3)=CC=2)C(F)=CC=1,True
1076
+ CC(F)(F)C1OCC(C2C(F)=CC=C(NC(C3N=CC(C(F)(F)F)=CC=3)=O)C=2)2C1COC(N)=N2,False
1077
+ CC(F)(F)C1OCC(N)(C2C(F)=CC=C(Br)C=2)C1CO,False
1078
+ CCCS(NC1CC(N(C2N=CN=C3C=2C=CN3)C)C1)(=O)=O,True
1079
+ CCOC1C=CC(CC2C(Cl)=CC=C(C3OC(SC)C(O)C(O)C3O)C=2)=CC=1,True
1080
+ C1C=NC(C(N)2CC2)=NC=1,True
1081
+ CCCCC1C(C2C=CC=CC=2)=NC(N)=NC=1C1C=CC(OC)=CC=1,True
1082
+ CC(OC(CC1OC(C)(C)OC(CO)C1)=O)(C)C,True
1083
+ CC1C(C(O)CN2CCN(CC(O)C3C(C)=C4COC(=O)C4=CC=3)CC2)=CC=C2C=1COC2=O,True
1084
+ C1C=CC(COCC2OC(O)(C3N4C(C(N)=NC=N4)=CC=3)C(OCC3C=CC=CC=3)C2OCC2C=CC=CC=2)=CC=1,False
1085
+ C1NC2C(=C(N=C(N=2)F)N)N=1,True
1086
+ CC(OC1C=C(C2C=CN(C3CCNCC3)N=2)C=NC=1N)C1C(Cl)=C(F)C=CC=1Cl,False
1087
+ C1C=C(N2C(=O)OC(CNC(C3SC(Cl)=CC=3)=O)C2)C=CC=1N1C(=O)COCC1,True
1088
+ CCOC1C(OCC(O)=O)=C(CNC2C(C(NC3C=CC(C(N)=N)=CC=3)=O)=CC(Cl)=CC=2)C=C(CN2CCN(C)CC2)C=1,True
1089
+ CN1CCN(CC2C(C(F)(F)F)=CC(NC(C3C=C(C#CC4C=NC(N)=C5C=4C=CC=N5)C=NC=3)=O)=CC=2)CC1,True
1090
+ CCOC(COC1C=C(C)C(CCNC(C(O)C2C=CC(O)=CC=2)C)=CC=1C)=O,True
1091
+ COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC=C)O,True
1092
+ C1C(CO[N+]([O-])=O)(CO[N+]([O-])=O)C(CO[N+]([O-])=O)(CO[N+]([O-])=O)C1,False
1093
+ CC1C=CC(NC(NC2C(F)=C(CN3CCN(C(OC)=O)CC3)C=CC=2)=O)=CN=1,True
1094
+ CC(C1NC(=O)OC2C(CCC2)OC/C=C/C(F)(F)C2C(=NC3C=CC=CC=3N=2)OC2CC(C(NC(C(NS(C3(CC3)C)(=O)=O)=O)3C(C(F)F)C3)=O)N(C2)C1=O)(C)C,False
1095
+ CC(C1NC(=O)OC2C(CCC2)OC/C=C/C(F)(F)C2C(=NC3C=CC=CC=3N=2)OC2CC(C(NC(C(NS(C3(CC3)C)(=O)=O)=O)3C(C(F)F)C3)=O)N(C2)C1=O)(C)C,False
1096
+ CC(C1N(C2C=CC(F)=CC=2)C(SCCOC2C=CC(N3C=NC=C3)=CC=2)=NC=1)(C1C=C(OC)C(OC)=CC=1)C,False
1097
+ C1N(C2OC(COP(OP(OP(O)(O)=O)(O)=O)(O)=O)C(O)C2O)C(=O)C(C(N)=O)=NC=1F,False
1098
+ C1C(C2N=CN(CCO)C=2C2C=CC3N(C(C#N)=CN=3)N=2)=CC(Cl)=C(F)C=1,False
1099
+ CC1N(C(CC2C(Cl)=CC=CC=2Cl)=O)C(CO)CC2C(CCC(O)(C)C)=CC=CC1=2,False
1100
+ COC1C(OCC2C=CC=CC=2)=C2C(CN(C(C(C3C=CC=CC=3)C3C=CC=CC=3)=O)C(C(O)=O)C2)=CC=1,False
1101
+ OP(OP(OP(OP(OCC1OC(N2C(=O)NC(=O)C=C2)C(O)C1O)(O)=O)(O)=O)(O)=O)(OCC1OC(N2C(=O)NC(=O)C=C2)C(O)C1O)=O,False
1102
+ CC1/N=C(/C2C(F)=CC=CC=2)\C2C(=CC=C(Br)C=2)N2C1=C(N=C2)C(O)=O,False
1103
+ CC1C=CC(C(NC(C2N=CC=CN=2)2CC2)=O)=CC=1C1C(F)=C2C(C(NC)=O)=C(OC2=CC=1)C1C=CC(F)=CC=1,True
1104
+ CC(CCCCCC/C=C/C=C\CCC(C)(C)C)=O,False
1105
+ CC(CC(NC(OC(C)(C)C)=O)C(C(C)=C)=O)C,True
1106
+ CC(CC(NC(OC(C)(C)C)=O)C(C1(OC1)C)=O)C,True
1107
+ C1C=CC(C2C(I)=CN=C3C=2C(C2CCCCC2)=NN3CC2C=CC=CC=2)=CC=1,False
1108
+ C1C=C(S(C2CC2)(=O)=O)C=CC=1/C(/C(NC1N=CC(OCCO)=NC=1)=O)=C/C1CC(F)C(F)C1,False
1109
+ CCC(COC(C(NP(OC1C=CC=CC=1)(OCC1OC(C2N3C(C(N)=NC=N3)=CC=2)(C#N)C(O)C1O)=O)C)=O)CC,False
1110
+ C(CB(O)O)CC1C(C(O)=O)NCC1,False
1111
+ C(=O)=NCN=C=O,True
1112
+ CC1OC(C(NC(C2N(C)C(=O)C(O)=C(C(NCC3C=CC(F)=CC=3)=O)N=2)(C)C)=O)=NN=1,True
1113
+ C1N(C2OC(CO)SC2)C(=O)N=C(N)C=1F,False
1114
+ C1C(N)=NC(=O)N(C2OC(CO)SC2)C=1,False
1115
+ CC1N(C(CC2C(Cl)=CC=CC=2Cl)=O)C(CO)CC2C1=CC=CC=2CCC(O)(C)C,False
1116
+ CC1C(C2C=C(C3N=NN(CC4N=C(C(O)(C)C)C=CC=4)C=3)N=C(N)N=2)=CC=CC=1C#N,True
1117
+ CC(OC1CN(C(NCC2C(C)=CC(C3N=C(NC4C=NN(C)C=4)N=CC=3)=CC=2)=O)C1)C,True
1118
+ CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)C,True
1119
+ C1C(N)=NC(=O)N(C2OC(CO)SC2)C=1,False
1120
+ CC(OC(N1C(C(O)=O)CC(F)C1)=O)(C)C,True
1121
+ C(N1C2C(=C(N=CN=2)N)N=C1)C(OCP(O)(O)=O)C,False
1122
+ CC(F)(F)C1C=C(F)C=CC=1C1SC2C=C(O)C=CC=2C=1OC1C=CC(/C=C/C(O)=O)=CC=1,True
1123
+ C(C(O)=O)1C(N)=NON=1,True
1124
+ CC(N/[N+](/[O-])=N\OC1CCN(C2N=CC(C#N)=CC=2)CC1)(C)C,False
1125
+ CC(OC1CC(O)C=C1)=O,True
1126
+ CC(CC(NC(C(NC(C(NC(C(NC(CN1CCOCC1)=O)CCC1C=CC=CC=1)=O)CC(C)C)=O)CC1C=CC=CC=1)=O)C(C1(OC1)C)=O)C,True
1127
+ CC(NC)(F)C(N(P)C)C#N,False
1128
+ C1C(C#N)=CC2N(C(C=CC=2C=1)=O)CCN1CC(F)C(NCC2N=CC3OCCOC=3C=2)CC1,False
1129
+ CN(C(C1C=CC=CC=1)=O)C1C=CC=C(C(NC2C(C(F)(F)F)=CC(C(F)(C(F)(F)F)C(F)(F)F)=CC=2Br)=O)C=1F,True
1130
+ CC(NC1N=CC=C(C2NC3C=CC=NC=3C=2C2C=CC=C(C(F)F)N=2)C=1)=O,False
1131
+ CC1N(CC2C=C(F)C(N3CC4C(N5C=NN=C5)C4C3)=CC=2F)S(=O)(=O)C(C2C=CC=CC=2)CC1,False
1132
+ CC(OC1OC(COC(C2C=CC=CC=2)=O)SC1)=O,False
1133
+ C/C=C1/CN2C(C(NC3C(C2=O)=CC(OC)=C(O)C=3)=O)C/1,False
1134
+ CC(NC(C1C=C(C(O)C)NN=1)=O)CN1N=C(C2C=C(Cl)C(C#N)=CC=2)C=C1,False
1135
+ CC1(N(C2C=C(F)C(C(NC)=O)=CC=2)C(=S)N(C2C=CC(C#N)=C(C(F)(F)F)C=2)C1=O)C,True
1136
+ CNC(C1C(F)=CC(N2C3(CCC3)C(=O)N(C3C=NC(C#N)=C(C(F)(F)F)C=3)C2=S)=CC=1)=O,True
1137
+ C1C=CC2C3N(C(CCC(F)4CCC(S(N)(=O)=O)CC4)C=2C=1)C=NC=3,False
app_data/static/target_static_data.csv ADDED
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