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@@ -1,476 +1,476 @@
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  SMILES,Y
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- CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,0.0
226
- Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0.0
227
- O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,1.0
228
- CNCC(O)c1ccc(O)c(O)c1,0.0
229
- CC(N)Cc1ccccc1,0.0
230
- CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,0.0
231
- CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,1.0
232
- COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1,1.0
233
- CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,1.0
234
- CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O,0.0
235
- O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,1.0
236
- CCC1C(=O)OCC1Cc1cncn1C,0.0
237
- NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,0.0
238
- CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,0.0
239
- CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1,1.0
240
- NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O,0.0
241
- NC(Cc1ccc(O)c(O)c1)C(=O)O,0.0
242
- COc1ccc(OC)c(C(O)C(C)N)c1,0.0
243
- Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,1.0
244
- OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,0.0
245
- CSCCC(N)C(=O)O,0.0
246
- COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,0.0
247
- O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1,1.0
248
- C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C,0.0
249
- C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,0.0
250
- Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,1.0
251
- NC(N)=NCCCC(N)C(=O)O,0.0
252
- NC(CO)(CO)CO,0.0
253
- CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0.0
254
- CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,0.0
255
- c1ccc2c(c1)Nc1ccccc1S2,1.0
256
- CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,0.0
257
- CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,0.0
258
- O=C(O)c1cc(-c2ccccc2)nc2ccccc12,1.0
259
- CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,0.0
260
- CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)oc2ccccc2c1=O,1.0
261
- CNC(C)C(O)c1ccccc1,0.0
262
- COC1C(OC(N)=O)C(O)C(Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C,1.0
263
- Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,1.0
264
- CCC(CO)NC(=O)C1C=C2c3cccc4c3c(cn4C)CC2N(C)C1,0.0
265
- CC12CC(=CO)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,1.0
266
- CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O,1.0
267
- CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,0.0
268
- CNC(C)Cc1ccccc1,0.0
269
- C[N+](C)(C)CC(O)CC(=O)[O-],0.0
270
- NC(=O)NS(=O)(=O)c1ccc(N)cc1,1.0
271
- S=C=Nc1cccc2ccccc12,1.0
272
- OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O,0.0
273
- CC(C)(N)CO.Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,0.0
274
- CC(=O)Nc1cccc(O)c1,0.0
275
- CC1C(c2ccccc2)OCCN1C,0.0
276
- CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,1.0
277
- C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,0.0
278
- CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,0.0
279
- CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,0.0
280
- C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O,0.0
281
- COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2,1.0
282
- Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,0.0
283
- CC(C)Cc1ccc(CC(=O)O)cc1,1.0
284
- CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O,0.0
285
- NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,1.0
286
- O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0.0
287
- CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,0.0
288
- OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0.0
289
- Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,1.0
290
- Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,1.0
291
- CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O,0.0
292
- COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,0.0
293
- CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO,0.0
294
- CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21,1.0
295
- CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,0.0
296
- Nc1ccn(C2CCC(CO)O2)c(=O)n1,1.0
297
- C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,0.0
298
- COC(=O)Nc1nc2ccccc2[nH]1,1.0
299
- [Cl-].[NH4+],0.0
300
- C#CCN(C)C(C)Cc1ccccc1,0.0
301
- CC(N)C(O)c1ccccc1,0.0
302
- CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,0.0
303
- CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[N+]1(C)CCCCC1.[Br-].[Br-],0.0
304
- [Li+],0.0
305
- O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,1.0
306
- CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1,1.0
307
- CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,1.0
308
- CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,0.0
309
- C=CCOc1ccc(CC(=O)O)cc1Cl,1.0
310
- CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F,0.0
311
- CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,0.0
312
- CC(=O)NC1C(O)OC(CO)C(OS(=O)(=O)[O-])C1OC1OC(C(=O)[O-])C(O)C(O)C1O,1.0
313
- COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1,1.0
314
- CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O,0.0
315
- CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,1.0
316
- Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,1.0
317
- CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1,1.0
318
- CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,1.0
319
- COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,1.0
320
- CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,0.0
321
- CC(C)(C)NCC(O)COc1ccccc1C1CCCC1,0.0
322
- NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O,0.0
323
- O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,1.0
324
- CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0.0
325
- CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,0.0
326
- COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,1.0
327
- CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,1.0
328
- CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,0.0
329
- O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,1.0
330
- OCC1OC(n2cnc3c2NC=NCC3O)CC1O,1.0
331
- COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1,1.0
332
- CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)C2SC1,1.0
333
- CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,1.0
334
- O=c1nc[nH]c2c1ncn2C1CCC(CO)O1,1.0
335
- CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,0.0
336
- COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,1.0
337
- CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,0.0
338
- CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,0.0
339
- CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,1.0
340
- CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,0.0
341
- CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,1.0
342
- CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,1.0
343
- CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C,0.0
344
- COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,0.0
345
- CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,1.0
346
- COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-],0.0
347
- Nc1ncnc2c1ncn2CCOCP(=O)(O)O,1.0
348
- C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12,1.0
349
- CC(c1cc2ccccc2s1)N(O)C(N)=O,1.0
350
- COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C,0.0
351
- CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,0.0
352
- CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3],0.0
353
- Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1,1.0
354
- CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,0.0
355
- Cc1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1,0.0
356
- CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,1.0
357
- CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,1.0
358
- Nc1ccn(C2CSC(CO)O2)c(=O)n1,1.0
359
- CNCCC(Oc1cccc2ccccc12)c1cccs1,1.0
360
- Nc1nc(=O)n(C2CSC(CO)O2)cc1F,1.0
361
- Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2,1.0
362
- CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F,1.0
363
- NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12,1.0
364
- Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1,1.0
365
- CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,0.0
366
- Cc1cc(Br)c(O)c2ncccc12,1.0
367
- CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O,1.0
368
- NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1,1.0
369
- CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC,0.0
370
- CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,0.0
371
- CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,1.0
372
- Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1,1.0
373
- Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,1.0
374
- CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,1.0
375
- C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,1.0
376
- CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,1.0
377
- CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,1.0
378
- COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,1.0
379
- CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O.CCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O,1.0
380
- CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CCl,0.0
381
- CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,1.0
382
- CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0.0
383
- CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,1.0
384
- CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,1.0
385
- CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O,0.0
386
- Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,1.0
387
- COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,1.0
388
- CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12,1.0
389
- C=C1C(CO)C(O)CC1n1cnc2c(=O)nc(N)[nH]c21,1.0
390
- NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O,0.0
391
- O=C(O)CCCCC1SCC2NC(=O)NC21,0.0
392
- CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0.0
393
- COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,1.0
394
- COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O,1.0
395
- CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,1.0
396
- CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,1.0
397
- CCOC(Nc1ccc(C(=O)O)cc1)C(=O)c1ccc(-c2ccccc2)cc1,1.0
398
- CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1,1.0
399
- NC(C(=O)O)C1CC(Cl)=NO1,0.0
400
- CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,1.0
401
- NCC(O)c1ccc(O)c(O)c1,0.0
402
- CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,0.0
403
- COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,1.0
404
- CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,1.0
405
- COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21,1.0
406
- NC1CC1c1ccccc1,0.0
407
- CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,0.0
408
- C[NH+](C)CCOC(c1ccccc1)c1ccccc1.Cn1c2nc(Cl)nc-2c([O-])n(C)c1=O,0.0
409
- C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1,0.0
410
- CC(N)(Cc1ccc(O)cc1)C(=O)O,0.0
411
- CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,0.0
412
- COCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-].[Gd+3],0.0
413
- CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,0.0
414
- Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1,1.0
415
- CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,1.0
416
- CC1(C)SC2C(NC(=O)C(NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2C1C(=O)O,1.0
417
- CCCc1cc(=O)[nH]c(=S)[nH]1,1.0
418
- S=c1nc[nH]c2nc[nH]c12,1.0
419
- CN1CCCN=C1C=Cc1cccs1,0.0
420
- CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,1.0
421
- Cn1cc[nH]c1=S,1.0
422
- COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,0.0
423
- CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,0.0
424
- Nc1nc(=S)c2[nH]cnc2[nH]1,1.0
425
- CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,1.0
426
- CC1NC(=O)C(N)CNC(=O)C(C2CCN=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC1=O.NCCCC(N)CC(=O)NCC1NC(=O)C(CO)NC(=O)C(N)CNC(=O)C(C2CCN=C(N)N2)NC(=O)C(=CNC(N)=O)NC1=O,0.0
427
- CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,1.0
428
- CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2ccc3c(c2)OCO3)o1,1.0
429
- CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,1.0
430
- COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,0.0
431
- CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)O)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O,0.0
432
- Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,1.0
433
- CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,0.0
434
- CN1C(=C(O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,1.0
435
- C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,0.0
436
- CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(=C(N)O)C(=O)C(N(C)C)C3C(O)C21,1.0
437
- CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1,0.0
438
- Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1,0.0
439
- COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,0.0
440
- COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314,0.0
441
- CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5,0.0
442
- C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,0.0
443
- COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(C)CCC314,0.0
444
- CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,0.0
445
- CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,0.0
446
- CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C,1.0
447
- CN(C)NN=C1N=CN=C1C(N)=O,1.0
448
- O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1,1.0
449
- O=C(O)C1=CC(=NNc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O,1.0
450
- COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,0.0
451
- CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CSC12)c1csc(N)n1,1.0
452
- CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O,1.0
453
- CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,1.0
454
- COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,1.0
455
- CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,1.0
456
- CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)o2)cc1,1.0
457
- CC(C)CC(CN)CC(=O)O,0.0
458
- CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1,0.0
459
- O=C1C=CC=CC1=C1NC(=C2C=CC=CC2=O)N(c2ccc(C(=O)O)cc2)N1,1.0
460
- COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,0.0
461
- COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O,1.0
462
- CCCCCCCCC=CCCCCCCCC(=O)O.NCCO,0.0
463
- CO[Si](C)(C)O[Si](C)(C)C.O=[Si]=O,0.0
464
- CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,0.0
465
- CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,1.0
466
- NC1CCCCC1N.O=C([O-])C(=O)[O-].[Pt+2],1.0
467
- Cc1ccc(-n2[nH]c(C)c(NN=C3C=CC=C(c4cccc(C(=O)O)c4)C3=O)c2=O)cc1C.NCCO.NCCO,1.0
468
- Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,1.0
469
- C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.[Br-],0.0
470
- CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O,0.0
471
- [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+4].[N-]=O,0.0
472
- CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+],1.0
473
- CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+],0.0
474
- C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12,1.0
475
- O=C1OC(C(O)CO)C(O)=C1O,0.0
476
- CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12,1.0
 
1
  SMILES,Y
2
+ CC(=O)OCC[N+](C)(C)C,0
3
+ C[N+](C)(C)CC(=O)[O-],0
4
+ O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,0
5
+ O=C(O)c1ccccc1O,0
6
+ CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,0
7
+ OCC(O)C(O)C(O)C(O)CO,0
8
+ NCCCCCC(=O)O,0
9
+ CS(C)=O,0
10
+ NCCc1ccc(O)c(O)c1,0
11
+ ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,0
12
+ OC1C(O)C(O)C(O)C(O)C1O,0
13
+ O=C(O)c1cccnc1,1
14
+ Nc1ccc(C(=O)O)cc1,0
15
+ CC(C)(CO)C(O)C(=O)NCCC(=O)O,0
16
+ NC(=O)c1cnccn1,1
17
+ Cc1ncc(CO)c(CO)c1O,0
18
+ Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,0
19
+ Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,1
20
+ O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,1
21
+ Oc1cccc2cccnc12,1
22
+ Nc1c2c(nc3ccccc13)CCCC2,0
23
+ CC(=O)Nc1nnc(S(N)(=O)=O)s1,1
24
+ CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,1
25
+ Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O,1
26
+ CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,1
27
+ CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,0
28
+ NCCCC(O)(P(=O)(O)O)P(=O)(O)O,0
29
+ O=c1ncnc2[nH][nH]cc1-2,1
30
+ NC12CC3CC(CC(C3)C1)C2,0
31
+ CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,0
32
+ NCCCNCCSP(=O)(O)O,0
33
+ CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,0
34
+ CN(C)CCC=C1c2ccccc2CCc2ccccc21,0
35
+ CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,1
36
+ COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,1
37
+ CC(=O)Oc1ccccc1C(=O)O,0
38
+ COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,0
39
+ CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,0
40
+ Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,1
41
+ O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,1
42
+ CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,1
43
+ CC(Cc1ccccc1)N(C)Cc1ccccc1,0
44
+ CC(C[N+](C)(C)C)OC(N)=O,0
45
+ OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,0
46
+ Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,1
47
+ CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,1
48
+ CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,0
49
+ O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0
50
+ CS(=O)(=O)OCCCCOS(C)(=O)=O,1
51
+ COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,1
52
+ NC(=O)N1c2ccccc2C=Cc2ccccc21,1
53
+ CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,0
54
+ CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,0
55
+ CCCC(C)(COC(N)=O)COC(=O)NC(C)C,0
56
+ CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,1
57
+ Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,1
58
+ OC(O)C(Cl)(Cl)Cl,0
59
+ CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0
60
+ CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,1
61
+ CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,0
62
+ CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,1
63
+ O=c1[nH]c2cc(Cl)ccc2o1,1
64
+ Cc1cc(C2CCCCC2)n(O)c(=O)c1,0
65
+ O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,0
66
+ O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,1
67
+ Clc1cccc(Cl)c1NC1=NCCN1,1
68
+ CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1,1
69
+ CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1,1
70
+ CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,1
71
+ O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,1
72
+ Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,1
73
+ CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,0
74
+ CNCCCN1c2ccccc2CCc2ccccc21,0
75
+ O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,1
76
+ CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,0
77
+ O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,1
78
+ OCC(S)CS,1
79
+ CN(C)CCOC(c1ccccc1)c1ccccc1,0
80
+ OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,1
81
+ CCN(CC)C(=S)SSC(=S)N(CC)CC,1
82
+ COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,0
83
+ CN(C)CCOC(C)(c1ccccc1)c1ccccn1,0
84
+ O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0
85
+ CC[N+](C)(C)c1cccc(O)c1,0
86
+ CC(O)(P(=O)(O)O)P(=O)(O)O,0
87
+ CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,1
88
+ N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1,1
89
+ CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,1
90
+ CC(C(=O)O)c1cccc(Oc2ccccc2)c1,1
91
+ CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,0
92
+ CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0
93
+ O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,1
94
+ Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,0
95
+ OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,1
96
+ Nc1[nH]c(=O)ncc1F,1
97
+ O=c1[nH]cc(F)c(=O)[nH]1,1
98
+ CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,0
99
+ CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,1
100
+ CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1
101
+ COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1,0
102
+ O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,1
103
+ NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,1
104
+ NCC1(CC(=O)O)CCCCC1,0
105
+ CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,0
106
+ O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,1
107
+ COc1ccccc1OCC(O)CO,0
108
+ NC(N)=NCCN1CCCCCCC1,0
109
+ CCCCCCc1ccc(O)cc1O,0
110
+ NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,1
111
+ OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,0
112
+ NNCCc1ccccc1,0
113
+ CCN(CC)CC(=O)Nc1c(C)cccc1C,0
114
+ Nc1cc(-c2ccncc2)c[nH]c1=O,1
115
+ COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,1
116
+ CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,0
117
+ CC(C)NNC(=O)c1ccncc1,1
118
+ Cc1cc(C(=O)NNCc2ccccc2)no1,1
119
+ CC(C)NCC(O)c1ccc(O)c(O)c1,0
120
+ CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0
121
+ CNC1(c2ccccc2Cl)CCCCC1=O,0
122
+ CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,1
123
+ O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,1
124
+ Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,1
125
+ N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,1
126
+ CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,1
127
+ CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,0
128
+ CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,0
129
+ CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1
130
+ CNCCCC12CCC(c3ccccc31)c1ccccc12,0
131
+ COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,1
132
+ Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,0
133
+ Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,1
134
+ Cc1cccc(Nc2ccccc2C(=O)O)c1C,1
135
+ OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,0
136
+ CC12CC3CC(C)(C1)CC(N)(C3)C2,0
137
+ CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,1
138
+ CC(C)NCC(O)c1cc(O)cc(O)c1,0
139
+ CN(C)C(=N)N=C(N)N,0
140
+ Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,1
141
+ Cc1ncc([N+](=O)[O-])n1CCO,1
142
+ CC(C)(C(=O)c1cccnc1)c1cccnc1,0
143
+ Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,0
144
+ COc1ccc(OC)c(C(O)CNC(=O)CN)c1,0
145
+ N=c1nc(N2CCCCC2)cc(N)n1O,0
146
+ Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,0
147
+ O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,1
148
+ CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,1
149
+ CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,1
150
+ NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O,0
151
+ Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,1
152
+ O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,1
153
+ COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1
154
+ COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],1
155
+ CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,1
156
+ CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,1
157
+ COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,1
158
+ CN1Cc2c(N)cccc2C(c2ccccc2)C1,1
159
+ CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,1
160
+ Cc1ccccc1C(OCCN(C)C)c1ccccc1,0
161
+ O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,1
162
+ CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,1
163
+ CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0
164
+ NCCC(O)(P(=O)(O)O)P(=O)(O)O,0
165
+ CC(C)(CO)C(O)C(=O)NCCCO,0
166
+ COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,1
167
+ C#CCN(C)Cc1ccccc1,0
168
+ NC1=NC(=O)C(c2ccccc2)O1,1
169
+ C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,1
170
+ CCOc1ccc(NC(C)=O)cc1,1
171
+ Nc1ccc(N=Nc2ccccc2)c(N)n1,0
172
+ CC(COc1ccccc1)N(CCCl)Cc1ccccc1,0
173
+ CC(C)(N)Cc1ccccc1,0
174
+ CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,1
175
+ CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C,0
176
+ CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,0
177
+ CC(C)NCC(O)COc1cccc2[nH]ccc12,0
178
+ O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,0
179
+ COc1cc(NC(C)CCCN)c2ncccc2c1,0
180
+ CCC1(c2ccccc2)C(=O)NCNC1=O,0
181
+ CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,0
182
+ CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,1
183
+ OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,0
184
+ CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,0
185
+ CC(C)c1cccc(C(C)C)c1O,0
186
+ CC(C)NCC(O)COc1cccc2ccccc12,0
187
+ CNCCCC1c2ccccc2C=Cc2ccccc21,0
188
+ CN(C)C(=O)Oc1ccc[n+](C)c1,0
189
+ COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,0
190
+ CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,1
191
+ Nc1nc2ccc(OC(F)(F)F)cc2s1,1
192
+ Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,1
193
+ NC(=O)c1ccccc1O,0
194
+ CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0
195
+ [Cl-].[Na+],0
196
+ Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,1
197
+ C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,0
198
+ Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,1
199
+ Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,1
200
+ Nc1ccc(S(N)(=O)=O)cc1,1
201
+ Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1
202
+ O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,0
203
+ CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1,1
204
+ CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,1
205
+ Cn1nnc2c(C(N)=O)ncn2c1=O,0
206
+ CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,1
207
+ CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,0
208
+ CCCCNc1ccc(C(=O)OCCN(C)C)cc1,0
209
+ Clc1ccccc1CN1CCc2sccc2C1,1
210
+ Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,1
211
+ CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,1
212
+ Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,1
213
+ NCC1CCC(C(=O)O)CC1,0
214
+ O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,1
215
+ OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,0
216
+ COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,1
217
+ COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,1
218
+ Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,1
219
+ COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,1
220
+ NS(=O)(=O)Cc1noc2ccccc12,1
221
+ CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,0
222
+ COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12,0
223
+ CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,0
224
+ CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,0
225
+ CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,0
226
+ Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,0
227
+ O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,1
228
+ CNCC(O)c1ccc(O)c(O)c1,0
229
+ CC(N)Cc1ccccc1,0
230
+ CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,0
231
+ CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,1
232
+ COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1,1
233
+ CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,1
234
+ CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O,0
235
+ O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,1
236
+ CCC1C(=O)OCC1Cc1cncn1C,0
237
+ NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,0
238
+ CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,0
239
+ CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1,1
240
+ NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O,0
241
+ NC(Cc1ccc(O)c(O)c1)C(=O)O,0
242
+ COc1ccc(OC)c(C(O)C(C)N)c1,0
243
+ Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,1
244
+ OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,0
245
+ CSCCC(N)C(=O)O,0
246
+ COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,0
247
+ O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1,1
248
+ C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C,0
249
+ C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,0
250
+ Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,1
251
+ NC(N)=NCCCC(N)C(=O)O,0
252
+ NC(CO)(CO)CO,0
253
+ CN1CCN(C(c2ccccc2)c2ccccc2)CC1,0
254
+ CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,0
255
+ c1ccc2c(c1)Nc1ccccc1S2,1
256
+ CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,0
257
+ CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,0
258
+ O=C(O)c1cc(-c2ccccc2)nc2ccccc12,1
259
+ CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,0
260
+ CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)oc2ccccc2c1=O,1
261
+ CNC(C)C(O)c1ccccc1,0
262
+ COC1C(OC(N)=O)C(O)C(Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C,1
263
+ Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,1
264
+ CCC(CO)NC(=O)C1C=C2c3cccc4c3c(cn4C)CC2N(C)C1,0
265
+ CC12CC(=CO)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,1
266
+ CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O,1
267
+ CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,0
268
+ CNC(C)Cc1ccccc1,0
269
+ C[N+](C)(C)CC(O)CC(=O)[O-],0
270
+ NC(=O)NS(=O)(=O)c1ccc(N)cc1,1
271
+ S=C=Nc1cccc2ccccc12,1
272
+ OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O,0
273
+ CC(C)(N)CO.Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,0
274
+ CC(=O)Nc1cccc(O)c1,0
275
+ CC1C(c2ccccc2)OCCN1C,0
276
+ CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,1
277
+ C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,0
278
+ CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,0
279
+ CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,0
280
+ C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O,0
281
+ COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2,1
282
+ Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,0
283
+ CC(C)Cc1ccc(CC(=O)O)cc1,1
284
+ CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O,0
285
+ NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,1
286
+ O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0
287
+ CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,0
288
+ OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0
289
+ Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,1
290
+ Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,1
291
+ CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O,0
292
+ COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,0
293
+ CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO,0
294
+ CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21,1
295
+ CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,0
296
+ Nc1ccn(C2CCC(CO)O2)c(=O)n1,1
297
+ C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,0
298
+ COC(=O)Nc1nc2ccccc2[nH]1,1
299
+ [Cl-].[NH4+],0
300
+ C#CCN(C)C(C)Cc1ccccc1,0
301
+ CC(N)C(O)c1ccccc1,0
302
+ CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,0
303
+ CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[N+]1(C)CCCCC1.[Br-].[Br-],0
304
+ [Li+],0
305
+ O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,1
306
+ CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1,1
307
+ CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,1
308
+ CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,0
309
+ C=CCOc1ccc(CC(=O)O)cc1Cl,1
310
+ CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F,0
311
+ CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,0
312
+ CC(=O)NC1C(O)OC(CO)C(OS(=O)(=O)[O-])C1OC1OC(C(=O)[O-])C(O)C(O)C1O,1
313
+ COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1,1
314
+ CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O,0
315
+ CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,1
316
+ Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,1
317
+ CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1,1
318
+ CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,1
319
+ COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,1
320
+ CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,0
321
+ CC(C)(C)NCC(O)COc1ccccc1C1CCCC1,0
322
+ NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O,0
323
+ O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,1
324
+ CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,0
325
+ CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,0
326
+ COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,1
327
+ CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,1
328
+ CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,0
329
+ O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,1
330
+ OCC1OC(n2cnc3c2NC=NCC3O)CC1O,1
331
+ COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1,1
332
+ CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)C2SC1,1
333
+ CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,1
334
+ O=c1nc[nH]c2c1ncn2C1CCC(CO)O1,1
335
+ CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,0
336
+ COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,1
337
+ CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,0
338
+ CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,0
339
+ CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,1
340
+ CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,0
341
+ CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,1
342
+ CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,1
343
+ CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C,0
344
+ COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,0
345
+ CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,1
346
+ COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-],0
347
+ Nc1ncnc2c1ncn2CCOCP(=O)(O)O,1
348
+ C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12,1
349
+ CC(c1cc2ccccc2s1)N(O)C(N)=O,1
350
+ COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C,0
351
+ CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,0
352
+ CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3],0
353
+ Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1,1
354
+ CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,0
355
+ Cc1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1,0
356
+ CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,1
357
+ CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,1
358
+ Nc1ccn(C2CSC(CO)O2)c(=O)n1,1
359
+ CNCCC(Oc1cccc2ccccc12)c1cccs1,1
360
+ Nc1nc(=O)n(C2CSC(CO)O2)cc1F,1
361
+ Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2,1
362
+ CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F,1
363
+ NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12,1
364
+ Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1,1
365
+ CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,0
366
+ Cc1cc(Br)c(O)c2ncccc12,1
367
+ CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O,1
368
+ NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1,1
369
+ CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC,0
370
+ CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,0
371
+ CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,1
372
+ Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1,1
373
+ Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,1
374
+ CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,1
375
+ C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,1
376
+ CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,1
377
+ CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,1
378
+ COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,1
379
+ CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.CCCCOCC(CN1C(=O)N(CC(COCCCC)OC(N)=O)C(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O.CCCCOCC(CN1C(=O)NC(=O)C(CC)(c2ccccc2)C1=O)OC(N)=O,1
380
+ CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CCl,0
381
+ CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,1
382
+ CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,0
383
+ CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,1
384
+ CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,1
385
+ CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O,0
386
+ Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,1
387
+ COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,1
388
+ CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12,1
389
+ C=C1C(CO)C(O)CC1n1cnc2c(=O)nc(N)[nH]c21,1
390
+ NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O,0
391
+ O=C(O)CCCCC1SCC2NC(=O)NC21,0
392
+ CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0
393
+ COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,1
394
+ COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O,1
395
+ CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,1
396
+ CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,1
397
+ CCOC(Nc1ccc(C(=O)O)cc1)C(=O)c1ccc(-c2ccccc2)cc1,1
398
+ CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1,1
399
+ NC(C(=O)O)C1CC(Cl)=NO1,0
400
+ CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,1
401
+ NCC(O)c1ccc(O)c(O)c1,0
402
+ CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,0
403
+ COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,1
404
+ CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,1
405
+ COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21,1
406
+ NC1CC1c1ccccc1,0
407
+ CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,0
408
+ C[NH+](C)CCOC(c1ccccc1)c1ccccc1.Cn1c2nc(Cl)nc-2c([O-])n(C)c1=O,0
409
+ C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1,0
410
+ CC(N)(Cc1ccc(O)cc1)C(=O)O,0
411
+ CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,0
412
+ COCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-].[Gd+3],0
413
+ CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,0
414
+ Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1,1
415
+ CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,1
416
+ CC1(C)SC2C(NC(=O)C(NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2C1C(=O)O,1
417
+ CCCc1cc(=O)[nH]c(=S)[nH]1,1
418
+ S=c1nc[nH]c2nc[nH]c12,1
419
+ CN1CCCN=C1C=Cc1cccs1,0
420
+ CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,1
421
+ Cn1cc[nH]c1=S,1
422
+ COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,0
423
+ CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,0
424
+ Nc1nc(=S)c2[nH]cnc2[nH]1,1
425
+ CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,1
426
+ CC1NC(=O)C(N)CNC(=O)C(C2CCN=C(N)N2)NC(=O)C(=CNC(N)=O)NC(=O)C(CNC(=O)CC(N)CCCN)NC1=O.NCCCC(N)CC(=O)NCC1NC(=O)C(CO)NC(=O)C(N)CNC(=O)C(C2CCN=C(N)N2)NC(=O)C(=CNC(N)=O)NC1=O,0
427
+ CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,1
428
+ CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCc2ccc3c(c2)OCO3)o1,1
429
+ CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,1
430
+ COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,0
431
+ CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)O)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O,0
432
+ Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,1
433
+ CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,0
434
+ CN1C(=C(O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,1
435
+ C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,0
436
+ CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(=C(N)O)C(=O)C(N(C)C)C3C(O)C21,1
437
+ CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1,0
438
+ Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1,0
439
+ COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,0
440
+ COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314,0
441
+ CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5,0
442
+ C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,0
443
+ COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(C)CCC314,0
444
+ CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,0
445
+ CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,0
446
+ CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C,1
447
+ CN(C)NN=C1N=CN=C1C(N)=O,1
448
+ O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1,1
449
+ O=C(O)C1=CC(=NNc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O,1
450
+ COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,0
451
+ CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CSC12)c1csc(N)n1,1
452
+ CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O,1
453
+ CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,1
454
+ COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,1
455
+ CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,1
456
+ CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)o2)cc1,1
457
+ CC(C)CC(CN)CC(=O)O,0
458
+ CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1,0
459
+ O=C1C=CC=CC1=C1NC(=C2C=CC=CC2=O)N(c2ccc(C(=O)O)cc2)N1,1
460
+ COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,0
461
+ COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O,1
462
+ CCCCCCCCC=CCCCCCCCC(=O)O.NCCO,0
463
+ CO[Si](C)(C)O[Si](C)(C)C.O=[Si]=O,0
464
+ CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,0
465
+ CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,1
466
+ NC1CCCCC1N.O=C([O-])C(=O)[O-].[Pt+2],1
467
+ Cc1ccc(-n2[nH]c(C)c(NN=C3C=CC=C(c4cccc(C(=O)O)c4)C3=O)c2=O)cc1C.NCCO.NCCO,1
468
+ Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,1
469
+ C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2.[Br-],0
470
+ CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O,0
471
+ [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+4].[N-]=O,0
472
+ CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+],1
473
+ CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+],0
474
+ C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12,1
475
+ O=C1OC(C(O)CO)C(O)=C1O,0
476
+ CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12,1