smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Fc1ccc(CC2CC3(CO2)CN(C2CCOCC2)C3)cc1 | 5,300 |
COc1cccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2cn(C)c3ccccc23)c1 | 5,301 |
O=C(NC1CCCC(C(F)(F)F)C1)[C@H]1CCCCN1 | 5,302 |
O=C(O)CCCCC(=O)N(Cc1ccc(F)cc1)CC1CC1 | 5,303 |
COc1ccccc1NCN1C(=O)S/C(=C\c2ccc(C)cc2)C1=O | 5,304 |
NC(=O)C12CC1CN(Cc1ccccc1)C2 | 5,305 |
COc1cc(OC)c([N+](=O)[O-])cc1/C=N/Nc1ccccn1 | 5,306 |
Cc1cc(NCc2cnc(C)n2C)cc(F)c1Br | 5,307 |
COc1cccc(-c2cc(=O)n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c(C)n2)c1 | 5,308 |
COc1ccc(CC(=O)NCc2nnc(-c3ccccc3OC)o2)cc1 | 5,309 |
Cc1n[nH]c(C)c1NC(=O)NCCC(C)C(=O)O | 5,310 |
Cc1ccccc1N1C(=O)C(O)=C(C(=O)c2ccccc2)C1c1ccccn1 | 5,311 |
CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)c1cnccn1 | 5,312 |
CCc1ccccc1C(O)C(N)C(C)C | 5,313 |
CCC(C)Nc1cncc(C(=O)Nc2ccc(NC(C)=O)cc2)c1 | 5,314 |
COc1cc(Br)c(C=O)c(C(C)=O)c1 | 5,315 |
CCOc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1-c1nc(CC)no1 | 5,316 |
CCS(=O)(=O)Nc1ccc(NC(=O)N2CC(C)CC(C(=O)O)C2)cc1OC | 5,317 |
O=C(NCc1ccc(-c2ccsc2)o1)C1CC=CCC1 | 5,318 |
COc1ccc(Cl)cc1N1CC(C(=O)Oc2cccc(N3C(=O)C4CC=C(C)CC4C3=O)c2)CC1=O | 5,319 |
O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccccc1F | 5,320 |
CN(C(=O)CN)C1CCc2ccccc21 | 5,321 |
CCNc1cc2c(nn1)CCN(C(=O)c1ccc(-n3cccn3)nc1)C2 | 5,322 |
O=C(CC1(O)CCCC1)N1CCOC(CN2CCOCC2)C1 | 5,323 |
OC1(Cn2ccc(-c3ccc(Br)cc3)n2)CCC1 | 5,324 |
Cc1cccc(NC(=O)C2(C(=O)Nc3ccccc3C(F)(F)F)CC2)c1C | 5,325 |
COc1ccccc1CNc1nncc(Nc2cc(OC)c(OC)c(OC)c2)n1 | 5,326 |
COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)CCc4scnc4C)c(C)o3)cc2)o1 | 5,327 |
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CC3CCC(C(=O)ON4C(=O)CCC4=O)CC3)C1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2 | 5,328 |
Cc1cccc(OCC(=O)Nc2noc3ccccc23)c1 | 5,329 |
Cc1csc2nc(CNC(=O)Cn3cnc4ccsc4c3=O)cn12 | 5,330 |
Cc1nc(NC(=O)c2cccc(C(=O)Nc3nc(C)c(C)s3)n2)sc1C | 5,331 |
CCOC(=O)c1ccccc1NCN1C(=O)/C(=C\c2ccco2)SC1=S | 5,332 |
O=C(NCc1ccccc1)N1CCN2C(=O)N(Cc3ccccn3)C[C@H]2C1 | 5,333 |
CCOc1cccc(OCC(=O)NCCCc2ccccc2)c1 | 5,334 |
CC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)CCc3nc4ccccc4[nH]3)CC2)C1 | 5,335 |
Cc1nn(C)cc1C(C)NC(C)c1ccc2c(c1)OCCO2 | 5,336 |
Cc1cc(C)cc(NC(=O)c2ccc3ocnc3c2)c1 | 5,337 |
CCc1ccc(C(=O)NCc2cn3cc(Cl)ccc3n2)cc1S(=O)(=O)N1CCOCC1 | 5,338 |
Cc1cc(CCl)cnc1Oc1cccc(F)c1 | 5,339 |
CCOC(=O)Cc1ccc(CCl)c(F)c1C(F)F | 5,340 |
CC1CC(NCC=CCCl)C1 | 5,341 |
Cn1nc(C(F)(F)F)c(C(O)C(N)C(=O)O)c1Cl | 5,342 |
CN(CCC(=O)NN)CC(=O)NC1CC1 | 5,343 |
COc1ccccc1C1N(c2cccc(Cl)c2)C(=O)N2CCCN12 | 5,344 |
Cc1n[nH]c(C)c1NC(=O)c1ccncc1Cl | 5,345 |
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCCCNC1=O | 5,346 |
Cc1cc(C(=O)C=Cc2cccc3c2OCO3)c(C)s1 | 5,347 |
CCC(C)C(=O)CN1C(=O)CCCCC1=O | 5,348 |
COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4Cl)cc3)CC2)cc1 | 5,349 |
CC(C)n1c(C2CCN(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)CC2)nn(C)c1=O | 5,350 |
Cc1nsc(N2CCN(C(=O)Nc3ccc4c(c3)CCC4)CC2)n1 | 5,351 |
Cc1cc(NC(=O)c2cccc(C)c2C)n(-c2nc3ccccc3n2Cc2ccccc2F)n1 | 5,352 |
CC1(C)CC1NC(=O)CCl | 5,353 |
COc1ccc(C(=O)N/N=C/c2cc(OC)c(OC)cc2Br)cc1 | 5,354 |
CC(CCl)C(C)NS(=O)(=O)c1cccc(Cl)c1 | 5,355 |
Cn1c(=O)c(C2=NNC(=O)/C2=C\c2ccc(Cl)cc2)c(O)c2ccccc21 | 5,356 |
CC1CCn2cc(C(=O)NCCCN3CCN(c4ncccn4)CC3)nc2C1 | 5,357 |
CCC(=CC1CCCOC1)CCl | 5,358 |
Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(Cl)c3)c2=O)cc1C | 5,359 |
Cn1c(CN2CCCC2)nnc1C1CCN(C(=O)C2CCCCC2)CC1 | 5,360 |
CCC(C)N(Cc1ccc(OS(C)(=O)=O)cc1)C(=O)NC(C)(C)C | 5,361 |
CNC(Cc1ccc(C)cc1)c1ccc(Br)cn1 | 5,362 |
CCC1COCCN1C(=O)Nc1cccc(-n2cccn2)c1 | 5,363 |
CC1CC(C)N(c2csc(C=O)c2)C1 | 5,364 |
CC1CCCCCC1(N)C1CCCC1 | 5,365 |
CN(C)c1ccc(F)cc1C1CC(=O)OC1=O | 5,366 |
Cc1nonc1C(C)N[C@H](C)c1ccc(Br)cc1 | 5,367 |
CC(/C=N/NC(=O)c1nnn(-c2nonc2N)c1CSc1ccc(C)cc1)=C\c1ccccc1 | 5,368 |
Cc1ccncc1CNCCCN1CCCCC1 | 5,369 |
Cc1cc(Nc2cc(Cl)cc(Cl)c2)nc(NC(C)c2ccccc2)n1 | 5,370 |
O=C(Cc1ccc2c(c1)CCO2)NCCc1c[nH]c2ccccc12 | 5,371 |
Cc1ccc(C#N)c(NC(C)(C)C(=O)O)n1 | 5,372 |
COC(=O)c1cccc(NC(=O)C(C)Sc2ncnc3scc(-c4ccc(OC)cc4)c23)c1 | 5,373 |
O=C(NCC(=O)N1CCCc2ccccc21)Nc1ccc(CO)cc1 | 5,374 |
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccn2)CC1 | 5,375 |
COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1F | 5,376 |
Cc1ccc(S(=O)(=O)N2CCC(C(C)N)C2)cc1F | 5,377 |
O=C(Cc1ccccc1)Nc1cccc(-n2cccc2)c1 | 5,378 |
Cc1nc(C2CCCN(C(=O)C(C)Cn3cncn3)C2)c2sccn12 | 5,379 |
COCCC(C)N[C@H](C)c1ccc(C)cc1 | 5,380 |
CC(CNC(=O)NCc1cccnc1)N1CCc2sccc2C1 | 5,381 |
COc1ccc(CNc2ccn(C)n2)c(O)c1 | 5,382 |
CN(CCCCBr)Cc1ccc(Cl)cc1 | 5,383 |
Cn1cnc(C(=O)NC2CCCC(C)(C)C2)n1 | 5,384 |
O=C(O)c1ccc(C(=O)NC2CCCN(c3ncccn3)C2)cc1 | 5,385 |
CN(C)C(=O)c1cccc(NC(=O)c2cc(F)cc(Cl)c2O)c1 | 5,386 |
CCn1cc(C(=O)N2CCCc3cc(CN)ccc32)c(C2CC2)n1 | 5,387 |
C=CCSc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)c1C#N | 5,388 |
CC(C)(CCSc1ccccn1)C(=O)O | 5,389 |
CCOC(=O)C(C)/C(C)=N/NC(=O)CCC(=O)Nc1cc(C)ccc1C | 5,390 |
CCc1nc(CC(=O)Nc2c(C)cc(Cl)cc2C)cs1 | 5,391 |
CCc1nc(CO)c2cc(C)ccn12 | 5,392 |
CNC1CCC(C)C(CS(C)(=O)=O)C1 | 5,393 |
CC(C)=CCCC1(C)CCC(=O)N(C2CCN(c3cnccn3)CC2)C1 | 5,394 |
CNC(Cc1cccc(C)c1)c1cc(Br)sc1C | 5,395 |
O=C(NC1CCC(C(=O)N2CCCc3cccc(O)c32)CC1)C1CCCC1 | 5,396 |
CCC(COC)Nc1nc2ccccn2n1 | 5,397 |
COc1ccc(-n2nnc(C(=O)O)c2-c2ccc(C)cc2)cc1OC | 5,398 |
CNC(=O)c1sc2ccccc2c1CC1CCCCN1Cc1cnc(C)s1 | 5,399 |
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