smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CN(C)c1ccc(CNC(=O)N2CCc3cccc(F)c32)cn1 | 8,400 |
NCc1ccccc1CNS(=O)(=O)C(F)F | 8,401 |
CCc1ccc(OC(F)F)c(N)c1CC(=O)OC | 8,402 |
CC(C)(C)C(=O)Nc1ccc(C(=O)CSc2cccc[n+]2[O-])cc1 | 8,403 |
CC(=O)c1ccc(S(=O)(=O)n2cc3c(=O)n(C(C)C)c(=O)n(C(C)C)c3n2)cc1 | 8,404 |
CCN(Cc1nc(COC)no1)C(=O)C1=CC(=O)CC(C)(C)O1 | 8,405 |
C=CCN(CC(=O)O)C(=O)Nc1ccccc1Br | 8,406 |
CN(CCOCC1CC1)C(=O)c1cn(C2CCNCC2)nn1 | 8,407 |
CC(=O)c1c(C)[nH]c(C(=O)NC(C)c2cnn(C)c2C)c1C | 8,408 |
CCC(C)C(C)Nc1cc(F)cc([N+](=O)[O-])c1 | 8,409 |
Cc1nc(Sc2ncc(CO)cn2)nc(C)c1C | 8,410 |
CNCCCCS(=O)(=O)N1CCN(C)C(C)(C)C1 | 8,411 |
COC(=O)c1ccccc1NC(=S)Nc1cc(C)ccn1 | 8,412 |
CCc1ccccc1NC(=O)CN1CCN(C(=O)c2cnc3onc(C(C)C)c3c2)CC1 | 8,413 |
CCOc1cc(-c2cccc(Cl)c2)nc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cc12 | 8,414 |
CC(CO)N(C)S(=O)(=O)c1cc(Cl)ccc1OC(F)F | 8,415 |
CCOC(=O)c1c(CN)cc(Cl)nc1C(F)F | 8,416 |
C#CCNC(=O)C(C)Nc1ccc(F)cc1OC | 8,417 |
CCc1ccc(C(=O)Nc2ccc(C(=O)NC)cc2)cc1 | 8,418 |
CC(=O)Nc1ccc(SCCCN=[N+]=[N-])cc1 | 8,419 |
COCCn1ccnc1CN1CCCN(C(=O)C2CCc3ccccc32)CC1 | 8,420 |
CN1CCN(C)C(Cc2nccc(CCN)n2)C1 | 8,421 |
CCN(c1ccccc1)S(=O)(=O)c1ccc(Sc2nnnn2C2CCCC2)nc1 | 8,422 |
O=C(NC1CCCCCC1O)OCC(F)(F)F | 8,423 |
CC(O)CN1CCN(C(=O)c2cnn(C(C)C)c2C(F)(F)F)CC1 | 8,424 |
Cc1nc(C)c(Cn2cnc(CBr)c2)s1 | 8,425 |
Cc1c(C(=O)N2CC(CO)(CO)C2)cnn1C1CCCC1 | 8,426 |
CC(N)CCNS(=O)(=O)c1cc(Cl)c(Br)s1 | 8,427 |
COCc1ccccc1NC(C)C1CC1 | 8,428 |
Cn1cnnc1-c1ccc(NC(=O)C2CCOC(C)(C)C2)cc1 | 8,429 |
CCOc1cc(NC(=O)c2cccc(OC)c2)c(OCC)cc1NC(=O)CC | 8,430 |
CC1(C(=O)NCc2cccc(CN3CCCC3)c2)CC1(Cl)Cl | 8,431 |
N#Cc1cc(C(F)F)cc([N+](=O)[O-])c1CBr | 8,432 |
O=C(O)Cc1ccc(F)c(Br)c1CBr | 8,433 |
COC(C(=O)O)c1cc(Br)ccc1F | 8,434 |
CCCCN(C)C(=O)CC(=O)Nc1ccc(F)cc1F | 8,435 |
Cc1ccc(NCc2ccc[nH]2)cc1I | 8,436 |
CC(C)c1cc(-c2nn3c(C(C)(C)C)nnc3s2)[nH]n1 | 8,437 |
O=C(NCC1(CO)CC1)c1c(F)cncc1F | 8,438 |
CCc1nc(CNS(=O)(=O)c2cn(C)nc2C(C)(C)C)c[nH]1 | 8,439 |
O=C(Nc1ccc(Cl)cc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 | 8,440 |
CC1CCc2c(C(=O)NC(C)C(=O)N3CCS(=O)(=O)CC3)csc2C1 | 8,441 |
CCc1nc(C)c(C(=O)NCC(C)(O)C(=O)O)s1 | 8,442 |
O=C(Cc1ccccc1F)Nc1ccccc1N1CCCCCC1 | 8,443 |
CCC(NS(=O)(=O)c1ccccc1CC#N)c1nc(C)c[nH]1 | 8,444 |
CCOC(=O)Cc1c(C=O)cc(F)cc1OC | 8,445 |
Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(Cl)cc1 | 8,446 |
O=C(Nc1nnc(Cc2ccccc2)s1)N1CCSC1 | 8,447 |
COC(=O)c1ccc(CNN(C)C)nc1 | 8,448 |
Cc1cc(C(=O)N[C@H]2CCO[C@H]2C)ncc1C#N | 8,449 |
C[C@@H](CO)NC(=O)c1cc(CN(C)CCc2ccccc2)on1 | 8,450 |
CCC(CCO)CNC(=O)NC1CC1 | 8,451 |
COCc1nn(Cc2ccc(Br)cc2)c(O)c1Br | 8,452 |
CCc1cc(N2CCC(c3ncccn3)C2)nc(-c2ccncc2)n1 | 8,453 |
CN1CCC(C(=O)NCc2cc(O)c3ccccc3n2)CC1=O | 8,454 |
CN(CC1(N)CC1)c1cccc(F)c1 | 8,455 |
O=C(O)C1CCN(S(=O)(=O)N2CC3CCC2C3)c2ccccc21 | 8,456 |
CCNc1nc(C)cc(Nc2cccc(Br)c2)n1 | 8,457 |
CN1CCN(C)C(CNC(=O)Nc2ccc3c(c2)COC3)C1 | 8,458 |
CCCOc1cccc(C2C(c3ccc(OCC)c(OCC)c3)=C(O)C(=O)N2c2ccc(C(F)(F)F)cc2)c1 | 8,459 |
CCSCCC1CS(=O)(=O)C1 | 8,460 |
CC1(C)OB(c2cc(C3CC3)c(Br)cc2Cl)OC1(C)C | 8,461 |
NCCNc1ccc2c(c1)CCC2 | 8,462 |
CCN1CCN(CCCNC(=O)c2ccc(F)cc2Cl)CC1 | 8,463 |
CCC(C(=O)N1CCC(C(=O)N2CCOCC2)CC1)N1CCCC1=O | 8,464 |
NC(c1ccc(Cl)cn1)c1ccc(Cl)s1 | 8,465 |
C=C(C)Cc1ccccc1-c1c(OC)cccc1OC | 8,466 |
NC(=O)c1cn(CC(=O)N2CCc3ccc([N+](=O)[O-])cc32)c2ccccc12 | 8,467 |
NC(=O)COc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)CC3)cc1 | 8,468 |
CC(=NO)c1ccc(NC(=O)C2CC2)cc1 | 8,469 |
O=C1NC(=O)C(CCC(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)N1 | 8,470 |
CCNCCNCc1ccc(F)cc1Br | 8,471 |
BrCCc1cscc1Br | 8,472 |
CCCNC(=O)CCN1C(=O)c2ccccc2C1c1c[nH]c2ccccc12 | 8,473 |
Cc1ccc(Cn2nnc3c(O)nc(C4CCN(C(=O)c5cccc(C#N)c5)CC4)nc32)cc1 | 8,474 |
CCCCOc1ccc(C2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccc3c(c2)OCCO3)cc1 | 8,475 |
NC1(COC(=O)N2CCCCC2)CCCCCC1 | 8,476 |
CCCCOc1ccc(C2C(c3cccc(OCC)c3)=C(O)C(=O)N2c2cccc(F)c2)cc1 | 8,477 |
CC1CCCCN1CC1CCCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)C1 | 8,478 |
Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2CC(C)C)c(C)n1-c1nccs1 | 8,479 |
Cc1ccc(C(=O)N/C(=N/c2cccc(C)c2C)NCC2CCCO2)cc1 | 8,480 |
Cc1cccc2nc(N3CCC(CCC(=O)O)CC3)sc12 | 8,481 |
Fc1ccc(NC2=NCCN2)cc1F | 8,482 |
Cc1noc(C2CCCN2C(=O)Nc2cc(Br)cn(C)c2=O)n1 | 8,483 |
Cc1n[nH]c([C@@]23CCN(C(=O)Cc4c(C)noc4C)C[C@@H]2CN(C(=O)C2CC2)C3)n1 | 8,484 |
Nc1c(Br)cc(SC(F)(F)F)cc1OC(F)(F)F | 8,485 |
Cc1ccc(SC2=C(N3CCCc4ccccc43)C(=O)N(c3cccc(Cl)c3C)C2=O)cc1 | 8,486 |
CNCC1CCOCC1OC | 8,487 |
CCN(CC(=O)O)C(=O)Nc1ccccc1Cl | 8,488 |
CCCCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 | 8,489 |
CCOC(=O)c1ccc(NC2CCNCC2)nc1 | 8,490 |
COCc1ccccc1CNCc1cn(C)nn1 | 8,491 |
CC1(C)C(=O)Nc2ccc(CNC(=O)NC3CCCC3)cc21 | 8,492 |
Cc1nc2sc3c(c2c2nc(-c4cccnc4)nn12)CC(C)CC3 | 8,493 |
CCCS(=O)(=O)NCC1CCN(c2ccccc2OC)C1 | 8,494 |
CCc1cc(Cl)cc(O)c1Br | 8,495 |
Fc1c(Br)ccc2[nH]cnc12 | 8,496 |
CC(CNC(=O)N1CC(=O)N(C)C1)CN1CCOCC1 | 8,497 |
CC1CN(Cc2coc(-c3cccc(Cl)c3)n2)CC(C)O1 | 8,498 |
C#CC1(O)CCN(C(=O)Cn2c(C)cc(C)nc2=O)CC1 | 8,499 |
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