smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
N#Cc1cc2ccccc2nc1SCC(=O)N1CCCC1 | 1,400 |
CCCNC(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 | 1,401 |
CC1CC(C#N)(C(=O)NC(C)c2cccnc2)C1 | 1,402 |
Cc1nn(C)c(=O)c(C(=O)NCC2CCN(S(C)(=O)=O)CC2)c1C | 1,403 |
Fc1cc(Cl)ccc1C1(F)CCCNC1 | 1,404 |
Cc1nc(N2CC(O)(C(N)=O)C2)c(Cl)cc1C#N | 1,405 |
CCCNC(=O)c1cc(NC2CCS(=O)(=O)C2)nc(C)n1 | 1,406 |
Cn1ccc2ccc(NC(=O)NCC3CCOC4(CCC4)C3)cc21 | 1,407 |
Cc1ccc(C(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 | 1,408 |
O=C(CCl)c1cc(Br)c(OC(F)(F)F)cc1I | 1,409 |
N#CCCN(C(=O)C1CC12CCOCC2)c1ccc2c(c1)OCCO2 | 1,410 |
COCCCn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n3cccc(C)c3nc21 | 1,411 |
O=C(O)C1CCN(C(=O)NCCOc2cccc3ccccc23)CC1 | 1,412 |
CCOC(=O)c1c[nH]c(SCC(=O)c2ccccc2)n1 | 1,413 |
N#CCc1cc(Cl)ncc1-c1ccccc1OC(F)(F)F | 1,414 |
COc1ccc(C(CNC(=O)c2sccc2-n2cccc2)N2CCOCC2)cc1 | 1,415 |
COCCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C#N)c3)CCC[C@H]2O)cc1 | 1,416 |
CCOC(=O)c1cnc(C)nc1N1CCN(c2cc(-c3ccccc3)nc(C)n2)CC1 | 1,417 |
Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)on1 | 1,418 |
CC(SCC(O)CO)C(=O)c1ccc(F)cc1F | 1,419 |
COc1ccc(-c2nc(C(=O)NCCC(C)N)cs2)cc1 | 1,420 |
CCC1(O)CC(C(=O)OC)(c2cccc(Cl)c2Cl)C1 | 1,421 |
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)C(c3ccccc3)C2)cc1 | 1,422 |
Cn1c(=O)c2c(nc(N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)n2CC(=O)c2ccccc2)n(C)c1=O | 1,423 |
COc1ccc(Cl)cc1NC(=O)COc1ccc(N)cc1 | 1,424 |
Cc1ccc(C)c(C(=O)CCc2c(C)cccc2C)c1 | 1,425 |
Cc1cc(C)nc(Nc2ccc(C(=O)Nc3cc(C)nn3-c3cc(C)c4cccc(C)c4n3)cc2)n1 | 1,426 |
CC1CCCC(C#N)(NC(=O)c2cc(Br)c3c(c2)OCCO3)C1 | 1,427 |
NNc1ncc(Cl)c(Nc2cc(Cl)ccc2F)n1 | 1,428 |
Cn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCN(C4CC4)C(=O)C3)cnc21 | 1,429 |
CCCS(=O)(=O)N1CCOCC12CCC2 | 1,430 |
CN1CCC2C(CCCN2C(=O)c2sccc2-n2ccnn2)C1 | 1,431 |
Cc1cc(O)nc(N2CCC(O)(C3CC3)C2)n1 | 1,432 |
CC(SC(C)(C)C(=O)O)C(=O)NC(N)=O | 1,433 |
Cc1ccc(CNC(N)=NCCNC(=O)c2ccc(Br)cc2)cc1 | 1,434 |
CCC(C)NS(=O)(=O)c1cccnc1 | 1,435 |
CC(C)N1CCc2c(sc(=O)n2CCC(=O)O)C1 | 1,436 |
O=C(/C=C/c1ccccc1)N(CCc1ccncc1)c1ccccc1 | 1,437 |
CCC(OC1CCCC1)C(=O)NCC(CC)(CC)C(=O)O | 1,438 |
NS(=O)(=O)c1cccc(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c1 | 1,439 |
Cc1cc(C)c(C(Cl)C(C)C(C)(C)C)s1 | 1,440 |
Cc1nnc(CNC2(C)CC2C)s1 | 1,441 |
CC(C(=O)N(C)CCC(C)(C)O)n1cc(Cl)cn1 | 1,442 |
Cc1c(C(=O)NCC(C)CN)cnn1C | 1,443 |
Cc1ccc(C(=O)Nc2ccc3c(c2)OCC(=O)N3Cc2ccc(F)cc2)cc1C | 1,444 |
CCOC(=O)c1cc(C#N)cc(O)c1[N+](=O)[O-] | 1,445 |
Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1C | 1,446 |
CC(C)NC(=O)c1cccc(NC(=O)CCCl)c1 | 1,447 |
O=C(O)c1cc(Br)c(O)cc1[N+](=O)[O-] | 1,448 |
O=C(NCCC1CCCNC1)c1cc(-c2ccco2)nn1-c1ccccc1 | 1,449 |
O=C(O)CCNC(=O)N1CCOCC1C1CC1 | 1,450 |
COc1cccc(CC(=O)N[C@@H](CO)C(=O)O)c1 | 1,451 |
CCC(CCN)NC(=O)c1cn[nH]c1 | 1,452 |
O=C1C=Cc2ccccc2/C1=N/Nc1ccc(/N=N/c2ccccc2)cc1 | 1,453 |
O=C(CC1C(=O)Nc2ccc(F)cc21)NC[C@]12CCC[C@H]1OCC2 | 1,454 |
Cc1cccc(NC(=O)C(=O)Nc2c(C)cc(C)cc2C)c1 | 1,455 |
CSCCC(=O)NCc1ccc2ccccc2n1 | 1,456 |
CC(CC1CCCCCN1)Nc1ccc(N2CCCC2=O)cc1 | 1,457 |
COc1cc([N+](=O)[O-])c(O)cc1C(N)=O | 1,458 |
CN(CC(=O)N1CC(C(N)=O)Oc2ccccc21)Cc1ccco1 | 1,459 |
Cc1nc(-c2nnn(-c3ccc(F)cc3)c2C)sc1C(=O)NCCCOC(C)C | 1,460 |
CCNCc1cccc(F)c1OCCC(C)(C)O | 1,461 |
CS(=O)(=O)c1ccc(O[C@H]2COCCN(C(=O)c3ccc(C#N)cc3)C2)cc1 | 1,462 |
Cc1ccc(C)c(CC(=O)NCC2(CN)CC2)c1 | 1,463 |
CC1CCN(C(=O)NCC(=O)N2CCOCC2)CC1 | 1,464 |
O=C(NC1CCN(C(=O)NCCN2CCOCC2)CC1)c1ccc(OCc2ccccc2)cc1 | 1,465 |
CCc1cc(OC)c(OC)cc1C(F)F | 1,466 |
CC(C)C(=O)N1CCN(C(=O)C2CN(C)CCO2)CC1 | 1,467 |
Cc1cc(C(=O)N(C)CC2CCC2)ccc1N | 1,468 |
N#Cc1ccccc1NCCc1ccc(O)cc1 | 1,469 |
Cc1cc(C)cc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3Cl)C2)c1 | 1,470 |
COc1cccc2c1OCC(NCc1ccc(F)c(F)c1)C2 | 1,471 |
Cc1cc(Cl)c(CC#N)c(C#N)c1 | 1,472 |
CCOc1ccc(C2=C(O)C(=O)N(c3ccc(OCC(C)C)cc3)C2c2cccc(F)c2)cc1OC | 1,473 |
Nc1ccc(F)cc1NCc1ccc(F)c(Cl)c1 | 1,474 |
CN(C)c1ccc(CNCc2ncc[nH]2)cc1 | 1,475 |
CC(C)NC(=O)Nc1cc(C(F)(F)F)ccc1Cl | 1,476 |
CCOc1cc(C(=O)N2CCCC(NC(=O)CCC(=O)O)C2)cc(OCC)c1OCC | 1,477 |
O=C(Cc1ccccc1F)NC(C(=O)O)C1CC1 | 1,478 |
O=C1NC(C(=O)Nc2ccc(F)c(Cl)c2)CO1 | 1,479 |
COc1cc(OC)c2ncc(C#N)c(N3CCNC(CO)C3)c2c1 | 1,480 |
O=C(CC1CCCCC1)N1CCN(C(=O)NCC2CCCC2)CC1 | 1,481 |
CC1CC(NC(=O)c2cncc(Cl)n2)C1 | 1,482 |
Cc1c(C(=O)N2CCC(c3nnc(C(C)C)o3)CC2)cnn1-c1ccccc1 | 1,483 |
COc1ccc(S(=O)(=O)N(C)CCC2CCCCO2)cc1 | 1,484 |
CC(C)Cc1nc(C(=O)O)nn1C | 1,485 |
NCC(=O)N(CCCC(=O)O)c1ccccc1 | 1,486 |
CN(Cc1ccsc1)C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 | 1,487 |
CNC(C#N)c1ccc(F)cc1C(F)(F)F | 1,488 |
O=C(NCCc1ccccc1)N1CCCC(CO)C1 | 1,489 |
Cc1nc(N2CCNC(=O)C2C)ncc1C(=O)O | 1,490 |
O=C(c1ccc(-n2cccc2)nc1)N1CCC[C@@H]1c1nc[nH]n1 | 1,491 |
O=C(NCCc1ccccc1)NCC1COc2ccccc2O1 | 1,492 |
Cc1cc(-c2nnc(Sc3c(O)nc4sc5c(c4c3N)CCC5)n2Cc2ccco2)n(C)n1 | 1,493 |
Cc1nc(C)c(C)c(N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)n1 | 1,494 |
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC | 1,495 |
O=C(O)c1ccc(N2CCC(c3nccn3Cc3cccnc3)CC2)nc1 | 1,496 |
O=C(CCCOc1ccccc1)NCc1nnn[nH]1 | 1,497 |
COCCNC(=O)N1CCC(NC(=O)C(c2ccccc2)c2ccccc2)CC1 | 1,498 |
CC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1ccsc1 | 1,499 |
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