smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
O=C(c1cccc2c1OCCO2)N(CCCO)Cc1ccccc1 | 2,400 |
O=C(O)C1CCC(C(=O)NCCc2ccccc2OC(F)F)CC1 | 2,401 |
Cc1cc2c(N3CCN(C(=O)Cn4cnnn4)CC3)ncnc2s1 | 2,402 |
Cc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)cc1Br | 2,403 |
CCCNC(=O)CN(CCC)C(=O)c1cc(C(=O)O)ccn1 | 2,404 |
COc1nscc1NC(=O)NCC1CCOC2(CCC2)C1 | 2,405 |
COc1ccc(CSCC(=O)NC(C)c2cccc(Cl)c2)cc1[N+](=O)[O-] | 2,406 |
CCOC(=O)C1=C(c2ccccc2)S/C(=C2/C(=S)C(C)(C)N(C(=O)c3ccccc3)c3ccc(C)cc32)S1 | 2,407 |
COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccccc1O | 2,408 |
CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2C)CC1 | 2,409 |
CCc1ccc(C(CNS(=O)(=O)c2cc(C(=O)O)n(C)c2)N(C)C)cc1 | 2,410 |
Cc1ccc(C(=O)NCCc2sc(-c3cccc(C)c3)nc2C)cc1 | 2,411 |
Nc1c(Cl)cc(C(F)(F)F)cc1Cl | 2,412 |
Cc1ccccc1CS(=O)(=O)N[C@@H](CC(C)C)C(=O)N1CCN(C)CC1 | 2,413 |
CS(=O)(=O)CC(=O)N1CCCC(c2nc(C(F)(F)F)cs2)C1 | 2,414 |
Cc1nn(C)c(C)c1NC(=O)CNc1ncnc2sc(-c3ccccc3)c(C)c12 | 2,415 |
CC(=O)Nc1ccccc1CC(=O)N1CC(C)(C)C1c1cccnc1 | 2,416 |
CCOC(=O)C(c1ccc(C)cc1)C(C)C | 2,417 |
COc1cccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Br)ccc4o3)C2c2ccc(C(C)(C)C)cc2)c1 | 2,418 |
Cc1cc(NS(=O)(=O)c2ccc(Br)c(C)c2)[nH]n1 | 2,419 |
Sc1ncc(-c2ccc(Br)s2)[nH]1 | 2,420 |
COc1ccc(O)c(/C=N/NC(=O)COc2ccc(Br)cc2)c1 | 2,421 |
CCn1cc(CN2CCC(C3CC=CCN(Cc4cccc(OC)c4)C3=O)CC2)cn1 | 2,422 |
CCCNc1nc(SCC)nc2c1cnn2CCNC(=O)CC(c1ccccc1)c1ccccc1 | 2,423 |
NC(=O)C1(NCc2ccc3cnccc3c2)CCCCC1 | 2,424 |
CNC1(C#N)CCCC1CCOCCOC | 2,425 |
c1cc2ncc(CN3CCC(OC4CCOCC4)CC3)cc2s1 | 2,426 |
Cc1csc(C(=O)NC2COCC2Cl)c1 | 2,427 |
O=C(C1NCCOc2ccccc21)N1CCNC(CCO)C1 | 2,428 |
CC(c1ccccc1)N(C)CC(=O)NCCSCc1ccc(Br)s1 | 2,429 |
CCOc1cc(NC2CCCN(c3ccccc3F)C2=O)ncn1 | 2,430 |
O=C(O)CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 | 2,431 |
CSc1ccc(C(C)Nc2ccc(C#N)cn2)cc1 | 2,432 |
CC1CC2CCCCC2N1C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1 | 2,433 |
COc1c[nH]c(C(=O)NCc2cc(F)cc3c2OCOC3)cc1=O | 2,434 |
CC1=CCC2C(=O)N(c3ccccc3OC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)C2C1 | 2,435 |
O=[N+]([O-])c1cc([N+](=O)[O-])c2[nH]nc([N+](=O)[O-])c2c1 | 2,436 |
Cc1ccc(-c2nc3cc(/N=C/c4cc(C)cc(I)c4O)ccc3o2)cc1 | 2,437 |
O=C(Cc1ccc(Br)cc1)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 | 2,438 |
COc1cccc(-c2noc(CNC(=O)COc3ccccc3C)n2)c1 | 2,439 |
COc1cc(Br)cc2c(Cl)cc(C)nc12 | 2,440 |
COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1C | 2,441 |
Cc1nc2cc(CC(=O)N3C[C@@H](C(=O)O)[C@H](c4ccccc4)C3)ccc2[nH]1 | 2,442 |
Cc1ccccc1Cn1cccc(N)c1=O | 2,443 |
CC(C)c1ccc(C2C(c3ccc(F)cc3)=C(O)C(=O)N2c2ccc(Nc3ccccc3)cc2)cc1 | 2,444 |
CC(C)N(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1ccccc1F | 2,445 |
Cc1cc(C(=O)O)c(C)n1Cc1ncc[nH]1 | 2,446 |
Cc1cc(C)nc(SC2=C(N3CCOCC3)C(=O)N(c3cccc4ccccc34)C2=O)n1 | 2,447 |
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cccnc2)cc1C | 2,448 |
COc1ccc(CCCN2CCN(S(=O)(=O)C3CCCC3)CC2)cc1 | 2,449 |
CCC(CC)Nc1c(N)cccc1C(=O)OC | 2,450 |
O=C(O)CC1CC(NC(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCOC2)C1 | 2,451 |
COc1c(I)ccc(OC(F)F)c1C(=O)CCl | 2,452 |
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3c[nH]c4ccccc34)C2c2ccccc2)cc1 | 2,453 |
Cc1ccc(C)c(NC(=O)N2CC3(CC(c4nc(-c5ccncc5)no4)N(C)C3)C2)c1 | 2,454 |
Cc1ccc(C(C)(C)C(=O)Nc2ccc(C)n(C)c2=O)cc1 | 2,455 |
O=C(Nc1ccc(Cl)cc1)c1cnc(NCc2ccccc2F)cn1 | 2,456 |
O=C(NCc1nc[nH]n1)N1C[C@H]2CC[C@@H](C1)[C@H]2O | 2,457 |
CN(CCC(=O)O)c1ccccc1C(N)=O | 2,458 |
CCc1noc(C(=O)NC2CN(C)Cc3ccccc32)n1 | 2,459 |
CCOc1ccc([N+](=O)[O-])c(CN)c1C#N | 2,460 |
CC(N)CN(C)c1ncccc1C(N)=O | 2,461 |
CS(=O)(=O)c1ccc(C(N)=O)cn1 | 2,462 |
CCC1(CC)CNc2cc(C(F)(F)F)ccc2N1 | 2,463 |
NS(=O)(=O)c1cccc(C=O)c1F | 2,464 |
CC(C)(C)OC(=O)NC1CC(=O)CC(=O)C1 | 2,465 |
COC(=O)C(Cc1ccccc1)NC(=O)CCBr | 2,466 |
CCOc1cc(C2C(c3ccc(Cl)c(Cl)c3)=C(O)C(=O)N2c2cccc(Cl)c2)cc(Cl)c1O | 2,467 |
O=C[C@H]1CC[C@H](F)CC1 | 2,468 |
Cc1ccc(C2=C(O)C(=O)N(c3ccc(Oc4ccccc4)cc3)C2c2c[nH]c3ccccc23)cc1 | 2,469 |
CCC1(CNC(=O)N2CCOC3(CCOCC3)C2)CCOCC1 | 2,470 |
CC(CCN1CCN(C)CC1)NC(=O)c1[nH]ncc1C(F)(F)F | 2,471 |
O=C1CC(C(=O)O)(c2ccc(F)c(Br)c2)C1 | 2,472 |
CC1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4cccnc4)o3)cc2)C1 | 2,473 |
CC1(C)COCCC1NCc1nnc(-c2cccc(F)c2)o1 | 2,474 |
CCOCCC(=O)NC1C=CC(C(=O)O)C1 | 2,475 |
COc1ccccc1N(CN1CCCC1=O)C(=O)c1ccccc1F | 2,476 |
CCn1ncnc1CN1CCC(C)(O)CC1 | 2,477 |
CC1CC(C)CN(CC(C)NS(=O)(=O)c2cnc3n2CCC3)C1 | 2,478 |
CC(=O)CCC(=O)NCCc1cc(O)c(O)cc1C | 2,479 |
Cc1cc(C=NNC(N)=O)sn1 | 2,480 |
CCc1cc(CC)c([C@H](O)CC)c(CC)c1 | 2,481 |
NC(=O)c1sc(-c2ccc(F)cc2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 | 2,482 |
CC#CC(=O)NC(C)CO | 2,483 |
Cc1ccc(NS(=O)(=O)c2c(C)cc(C)c(N(C)S(C)(=O)=O)c2C)cc1 | 2,484 |
COc1ccc(NCn2nc(-c3ccc(C)cc3)ccc2=O)cc1 | 2,485 |
CC1=C(C(N)=O)C(c2ccc(F)cc2)n2nc(-c3cccc(Cl)c3)nc2N1 | 2,486 |
Cn1nccc1C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCOCC(=O)O | 2,487 |
CNC(c1cccc(C)c1)C1CCC1 | 2,488 |
COc1ccc(-c2noc(CN(C)C(=O)c3cccc4ccccc34)n2)cc1OC | 2,489 |
CO[C@@H]1CCCC[C@@H](NC(=O)c2ccc(OCCCN)cc2)[C@H]1O | 2,490 |
Cc1ccc(N=CNc2ccc(C)cc2C)c(C)c1 | 2,491 |
CC(C)(CCC1CCS(=O)(=O)C1)C(=O)O | 2,492 |
CCN(C(=O)N1CCC[C@H]1c1ccon1)C(C)C | 2,493 |
CCOc1ccc(C(CC(=O)Nc2cc(Cl)ccc2OC)N2Cc3ccccc3C2=O)cc1OC | 2,494 |
NC(c1ccccc1F)c1cccc(F)c1F | 2,495 |
CS(=O)(=O)N(CCO)Cc1cccc(F)c1Cl | 2,496 |
CCC1(C(=O)c2sccc2C)CCCN1 | 2,497 |
CN(C)C(=O)N1CCCn2nc(CNC(=O)c3onc4c3CCCC4)cc2C1 | 2,498 |
Cc1ccc2c(c1)N(C(=O)CCCOc1ccccc1)CCO2 | 2,499 |
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