smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
Cc1cnc(NC(=O)C(C)(C)C(C)(C)N)s1 | 4,400 |
COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1 | 4,401 |
Nc1ccccc1C(=O)NC1CCC(N)CC1 | 4,402 |
Fc1ccc(F)c(COC2CNC2)c1 | 4,403 |
Clc1cc(COc2ccc(-c3nnco3)cc2)cc2c1OCCO2 | 4,404 |
COC(=O)c1nc(C(F)F)cc(Br)c1Br | 4,405 |
CN(Cc1ccccc1)C(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O | 4,406 |
CCC(CCO)NC(=O)c1ccc(CO)cc1 | 4,407 |
COc1ccc(Cc2noc(C(C)C)n2)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1 | 4,408 |
CSc1ccccc1C(=O)NCC1CC(O)C1 | 4,409 |
Cc1cc(C(=O)c2ccoc2)c(C)o1 | 4,410 |
CCOC(=O)N1CCC(NC(=S)Nc2ccccc2C(F)(F)F)CC1 | 4,411 |
COc1ccc(NC(=O)c2c(NC(=O)C(C)(C)C)sc3c2CCC(C(C)(C)C)C3)cc1 | 4,412 |
CC(C)(CNC(=O)CCN1C(=O)C2CCCCC2C1=O)N1CCOCC1 | 4,413 |
CCn1cc(-c2cc(C(=O)N(C)C(C)C)c3cccc(C)c3n2)cn1 | 4,414 |
O=C(CC12CC3CC(CC(C3)C1)C2)NCC1CCCN1 | 4,415 |
COc1ccc(N2CCN(C3=NC(=O)CC(C(=O)Nc4ccc(Cl)cc4)N3)CC2)cc1 | 4,416 |
CCN(CC)C(=O)CCCNC(=O)c1coc(CN)c1 | 4,417 |
CCC(C)C(C)n1cnc(Cl)cc1=O | 4,418 |
Cc1ccn(CC(=O)Nc2cc(Cl)ccc2C)c(=O)c1 | 4,419 |
O=C(NCC1CCOC2(CCC2)C1)c1cncc(F)c1 | 4,420 |
O=C(CNC(=O)c1ccc(Br)o1)Nc1ccc(Br)c(C(F)(F)F)c1 | 4,421 |
Cc1cc(C(=O)OC23CC4CC(CC(C4)C2)C3)cc(Br)c1N | 4,422 |
O=C(C1CCS(=O)(=O)N1)N(Cc1cccnc1)Cc1ccco1 | 4,423 |
CCc1cnc(C)nc1-c1cccc(C(=O)NCCCn2ccccc2=O)c1 | 4,424 |
Cc1ccc(-c2nc(CCNC(=O)c3cccs3)c[nH]2)cc1 | 4,425 |
c1ccc(CN2CCN(c3ncns3)CC2)cc1 | 4,426 |
CCn1c(=O)[nH]c2ccc(C(=O)N(C)[C@H](C)c3cccnc3)cc21 | 4,427 |
CCN(C(=O)c1nccc2ccccc12)c1ccncc1 | 4,428 |
CCNC(CC1CCS(=O)(=O)C1)C(C)(C)C | 4,429 |
O=C1CNC(=O)N1Cc1ccccc1Cl | 4,430 |
COc1ccc(-c2cc(C(=O)Nc3c(F)cc(F)cc3Br)no2)cc1 | 4,431 |
Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccccc2O)cc1 | 4,432 |
COCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)ccc(C)c2[nH]c1=O | 4,433 |
CN(C)CC1CCN(c2ncc(C=O)cn2)CC1 | 4,434 |
CSCC(C)NC1=NCCS1 | 4,435 |
CCN1CCCC(O)(c2sccc2Br)CC1 | 4,436 |
O=C1CCCN1CCC1CCCCN1C(=O)c1ccc(-c2ccncc2)cc1 | 4,437 |
Cc1ccc(N2C(=O)/C(=C\c3ccc(C(F)(F)F)cc3)SC2=S)cc1C | 4,438 |
CC1(CN)CCN(S(=O)(=O)Cc2ccc(F)c(Cl)c2)C1 | 4,439 |
CN(C)C(=O)NCC(=O)N1CC[C@@H](NC(=O)c2cccnc2)[C@H](O)C1 | 4,440 |
Cc1ccc(NCC2COc3ccccc3O2)cc1 | 4,441 |
Cn1c(=O)c(N2CCN(C(=O)Cc3cccc(F)c3)CC2)nc2ccccc21 | 4,442 |
CC(C)Cc1nc2ccccc2n1CC(=O)N1CCC(c2cc(Nc3ccccn3)[nH]n2)CC1 | 4,443 |
Cc1nc(C#N)c(N2CCC(C(=O)Nc3c(C)noc3C3CC3)CC2)o1 | 4,444 |
O=C(O)c1cnc(Sc2cccs2)c(Cl)c1 | 4,445 |
CCC(CC)(CC(=O)O)NC(=O)c1ccc(S(=O)(=O)C(C)C)cc1 | 4,446 |
CCOc1c(Br)ccc(O)c1SC | 4,447 |
Cc1ccc(SC(C(=O)NC(N)=O)C(C)C)cc1C | 4,448 |
CCc1cc(C(=O)CBr)c(C=O)cc1OC(F)F | 4,449 |
CC1(C=CC(=O)NCc2cn(C3CCC3)nn2)CCOCC1 | 4,450 |
CCCN(CCC)C(=O)CCC(=O)NC(C(=O)O)c1ccc(Cl)c(F)c1 | 4,451 |
CCOC(=O)c1cc(C)c(CC)cc1OCC | 4,452 |
CC1CCCCN1C1CN(C(=O)c2cc(-c3ccccn3)n[nH]2)C1 | 4,453 |
COc1c(C)[nH]cc(CN(C)C(=O)C(C)Oc2ccc(C#N)cc2)c1=O | 4,454 |
CCNCc1cc(Cl)c(OC(C)CC)c(OC)c1 | 4,455 |
Cc1noc2ncc(S(=O)(=O)N(C)CCC3CCCCC3)cc12 | 4,456 |
Cc1ccc(C(F)(F)F)c(NCc2ccnn2C)c1 | 4,457 |
COCCNCCNC(=O)CCc1c(C)nn(C)c1C | 4,458 |
COc1ccc(Cl)cc1CS(=O)Cc1nsc(N(C)C)n1 | 4,459 |
CCC1(C)CCN(C(=O)OC)C1 | 4,460 |
Cc1ccc2[nH]c(C(C)c3ccc(CC(C)C)cc3)nc2c1 | 4,461 |
CCN(CC)C(=O)c1cncc(NCCCc2ccccc2)c1 | 4,462 |
CN1CC(CCNC(=O)CCN2C(=O)c3ccccc3C2=O)OC1=O | 4,463 |
COc1cccc(Nc2cnnc(NC3CCCC3)n2)c1 | 4,464 |
NC(=O)Cn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccco1 | 4,465 |
CCOCCCN(CC(C)C(=O)O)C(=O)c1ccn(C)c(=O)c1 | 4,466 |
O=C(CC1CC1)Nc1cc(O)cc(C(=O)O)c1 | 4,467 |
CC1(C(CC(=O)O)CC(=O)O)CC1 | 4,468 |
O=C(C1=C(O)C(=O)N(c2ccc(F)c(F)c2)C1c1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1 | 4,469 |
Cc1nnnn1C(C(=O)NCCc1noc(C(F)(F)F)n1)c1ccccc1 | 4,470 |
Cc1cccc(C2=C(O)C(=O)N(c3cc(Cl)cc(Cl)c3)C2c2ccc(O)c(O)c2)c1 | 4,471 |
Cc1cncc(NCC2CCN(c3ccncc3)CC2)n1 | 4,472 |
Cc1nc(SCC(=O)N2CCNC2=O)c2ccccc2n1 | 4,473 |
O=C(NCCCN1CCOCC1)C(=O)Nc1nc[nH]n1 | 4,474 |
c1ccc(-c2ccnc(NCc3csc(-c4cccs4)n3)n2)nc1 | 4,475 |
O=C(CCN1C(=O)CSc2ccccc21)NC(c1cccs1)C1CCCC1 | 4,476 |
CCCCOc1cccc(CNC(=O)Cn2cnnn2)c1 | 4,477 |
NCCNC(=O)c1ccc(-n2cccc2)cc1 | 4,478 |
Cc1cnc(-c2nnc(CNC(=O)c3ccc(F)cc3)o2)cn1 | 4,479 |
CC(=O)N(CC(=O)N1CCCCCC1)Cc1cccnc1 | 4,480 |
Cc1cc2nc(C3CCCCN3C(=O)c3cnn(C)c3)ccn2n1 | 4,481 |
Nc1ccc(Br)cc1C(=O)NCCC(=O)O | 4,482 |
CCN1CCC(NC(=O)c2[nH]ncc2C(F)(F)F)CC1 | 4,483 |
CSCC[C@@H](CO)NC(=O)Cn1nc2c(cc1=O)CCCC2 | 4,484 |
COC(=O)C1CCN2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)C2C1 | 4,485 |
CCNCc1cccc(F)c1OC(CC)C(N)=O | 4,486 |
O=C(CN1C(=O)C(=O)c2ccccc21)Nc1ccccc1C(F)(F)F | 4,487 |
NCc1ccc(C(=O)Nc2ccc(SC3CCCC3)cc2)cc1 | 4,488 |
N#CCc1cccc(-c2ccc(Cl)cc2Cl)n1 | 4,489 |
O=C(O)CN(CC(F)(F)F)C(=O)c1ccccn1 | 4,490 |
O=C(c1n[nH]c2c1CCC2)N1CCC(OC2CCOC2)CC1 | 4,491 |
COCCn1cc(C(=O)Nc2cscc2Br)cn1 | 4,492 |
COc1ccc([N+](=O)[O-])cc1NC(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O | 4,493 |
CC1CCCCC1OCCNC1CCCCC1S(C)(=O)=O | 4,494 |
Cc1c(NC(=O)C2CCNC(=O)C2)c(=O)n(-c2ccccc2)n1C | 4,495 |
Cc1cc(O)ccc1CC(=O)NCC1(C)OCCc2sccc21 | 4,496 |
Cc1cccnc1C(=O)Nc1cncc(Cl)n1 | 4,497 |
CCCCC(=O)NCCOc1cccc(F)c1 | 4,498 |
CN(C(=O)COc1ccc(Cl)cc1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1 | 4,499 |
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