smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
SC1CCc2ccc(Br)cc21 | 4,500 |
COCCC1(C(N)=O)CCN(C(=O)c2noc(C)c2COC)CC1 | 4,501 |
Cc1c(Cl)cccc1NC(=O)N(C)CCc1ccncc1 | 4,502 |
Cn1nc(Br)cc1C1(C)CO1 | 4,503 |
Cn1nc(C2CCC2)cc1NC(=O)c1ccc(F)c(C#N)c1 | 4,504 |
Cc1cccc(Oc2ccccc2NC(=O)c2cc(C)oc2C)c1 | 4,505 |
CCN(C(=O)C1CC1)c1ccc(N)cc1 | 4,506 |
O=C(NCCN1CCNCC1)c1cc(Cl)c(Cl)[nH]1 | 4,507 |
CCc1nc(CN2CCN(C(CC)C(=O)O)CC2)cs1 | 4,508 |
Cc1nscc1C(=O)Nc1ccnn1CC1CCOC1 | 4,509 |
CCNC(=O)COc1ccc(CNCc2cccc3[nH]ccc23)cc1OC | 4,510 |
Cc1nc2[nH]nc(O)c2c2c1c(=O)oc1ccccc12 | 4,511 |
Cc1nocc1C(=O)NCCC1Cc2ccccc2C1 | 4,512 |
O=C(CN1C(=O)C2C3CCC(O3)C2C1=O)Nc1ccc(C2CC2)nn1 | 4,513 |
CC=CC(=O)c1cccc(OC)c1F | 4,514 |
Cc1cc(C(C)NCCN(C)C2CC2)c(C)s1 | 4,515 |
Cc1cnn(CC2CN(c3ncnc4c3CCC4)CCO2)c1 | 4,516 |
CCN1CCCC1CN(C)CCCC(C)(N)C#N | 4,517 |
CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)NCCCCN)c1 | 4,518 |
COc1cc(C)c(Cl)c(C)c1C(=O)N1CCN(C(=O)C2CC2)CC1 | 4,519 |
CC(C)S(=O)(=O)NC(=O)c1ccc2c(c1)CCC(=O)N2 | 4,520 |
COc1ccc(C(C)(C)C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(C#N)cc2)C1c1ccc(O)c([N+](=O)[O-])c1 | 4,521 |
CCCNC(=O)NCC(Cc1cccnc1)c1ccc(OC)cc1 | 4,522 |
CN(CCCN)Cc1ccc(O)cc1O | 4,523 |
CCC(CNC1CC1)Cc1ccn(C(C)C)n1 | 4,524 |
OC(Cc1ccc(Cl)cc1Cl)C1CCOCC1 | 4,525 |
CCOC(=O)N1CCC(Nc2nc(C)cc(O)n2)C1 | 4,526 |
COC(CNC(=O)C(=O)NCc1ccc(F)cc1)c1ccc(Cl)s1 | 4,527 |
CCCNC(C)(CCC)c1nc(C(C)(C)C)cs1 | 4,528 |
CCOC(=O)c1c(CCl)cccc1CCCCl | 4,529 |
O=C(c1ccccc1F)c1c[nH]c2cc(Cl)ccc12 | 4,530 |
N#CCCc1ccc(OC(F)F)c(C#N)c1 | 4,531 |
COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)Nc2ccc(Oc3ccccc3)cc2)n1 | 4,532 |
Cc1ccc(C(=O)N2CCN(C(=O)c3cc(O)cc(O)c3)CC2)cc1 | 4,533 |
Cc1c(-c2ccccc2)oc2c(C(=O)OCn3nnc4ccccc4c3=O)cccc2c1=O | 4,534 |
CCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCN(c1ccc(Cl)nc1)C2 | 4,535 |
Cn1cc(CNC2CCC2)c(=O)n(C)c1=O | 4,536 |
COc1cc(F)c(C(C)Nc2ccc3nnc(C)n3n2)cc1OC | 4,537 |
COC(OC)C(C)NCc1cccc(F)c1 | 4,538 |
O=C(NCc1cn[nH]c1)c1ccc(Br)cn1 | 4,539 |
CCOc1ccc(-c2noc(-c3nnn(-c4ccc(OC)cc4)c3N)n2)cc1 | 4,540 |
O=C(NCc1ccccc1)c1cc(=O)c(OCc2ccccc2F)co1 | 4,541 |
CN(C)C(=O)CN(C)C(=O)[C@@H](N)c1ccccc1 | 4,542 |
CCOc1c(CO)ccc(CC)c1C#N | 4,543 |
CCC(C)(C)N(C)c1cc(C)c(Br)cn1 | 4,544 |
CC(CNC(=O)N1CCC(C)(C(=O)O)C1)Oc1ccc(F)cc1 | 4,545 |
Cc1ccc2c(c1)CN(S(=O)(=O)c1cc(C(=O)O)co1)CC2 | 4,546 |
COc1ccccc1-n1c(=O)c2c3c(sc2n2c(SCCC(C)C)nnc12)CCC3 | 4,547 |
COc1ccc(-c2cc(C(=O)NCc3cc(F)ccc3C)no2)cc1 | 4,548 |
Cc1cc(C)c(CNc2nc3ccccc3cc2CO)c(=O)[nH]1 | 4,549 |
Cc1ccc(OC2CCN(C(=O)c3csnc3C)CC2)cc1C | 4,550 |
COCCNC(C(=O)O)c1ccc(OC)c(O)c1 | 4,551 |
Cc1nn[nH]c1NC(=O)CC1CC(O)C1(C)C | 4,552 |
CC1CCCCC1NC(=O)CN(C)CC(C)(C)O | 4,553 |
CSCc1ccc(CNc2ccc(Cl)cc2)o1 | 4,554 |
CC(C)c1ccccc1NC(=O)c1cnc(Nc2cccc(C#N)c2)cn1 | 4,555 |
O=S(=O)(Cl)CCSc1nc2ccccc2o1 | 4,556 |
CNC(=O)C(=O)Nc1ccccc1N(C)c1ccccc1 | 4,557 |
CNc1ccc(C(=O)N2CCCC(O)C2CCc2ccccc2)nc1 | 4,558 |
CCOC(=O)Cc1c(SC)c2ccccc2n1C | 4,559 |
Cc1nn(C)cc1C(=NN)NC(C)C | 4,560 |
O=C(Nc1ccccc1Cl)c1ccc(N2C(=O)C3CC(Br)C(Br)CC3C2=O)cc1 | 4,561 |
CCOc1cc(C2C(c3cccc(OC)c3)=C(O)C(=O)N2c2ccc(CC)cc2)ccc1OC | 4,562 |
O=c1[nH]c2cc(S(=O)(=O)N3CCn4nc(C5CC5)cc4C3)ccc2o1 | 4,563 |
Nc1nc(CCNC(=O)c2ccccc2N2CCOCC2)n[nH]1 | 4,564 |
CC(C)(C)OC(=O)NCCC(=O)N1CCC(NC(=O)CCOc2ccccc2)CC1 | 4,565 |
NC(=O)c1ccnc(C2CC2)n1 | 4,566 |
CNCC1CCN(C(=O)c2sc(C)nc2CC(C)C)C1 | 4,567 |
CNCCC(=O)NC1CCOC(C)(C)C1 | 4,568 |
COC(=O)C(=O)c1cc(Cl)c(Br)cc1F | 4,569 |
O=C(c1ccccc1[N+](=O)[O-])N1N=C(C(F)(F)F)CC1(O)c1cccnc1 | 4,570 |
CCCCc1noc(-c2ccc3c(c2)CNC3)n1 | 4,571 |
Cc1noc(C)c1C(C)NCC(C)C | 4,572 |
CNCc1ccc(Sc2cccc(F)c2)nc1 | 4,573 |
O=C(Nc1ccc(F)cc1F)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 | 4,574 |
C#CCNC(=O)NC(C#C)CC | 4,575 |
CC(C)n1cc(C(=O)NC(Cc2ccncc2)[C@H]2C[C@@H](O)C2)cn1 | 4,576 |
c1csc(CN2CCN(Cc3nnnn3C3CC3)CC2)c1 | 4,577 |
CCCNC(=O)c1ccc(NC(=O)C(C)c2ccncc2)cc1Cl | 4,578 |
CC(=O)NCCc1ccc(C(=O)COC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 | 4,579 |
Cc1ccc(C(=O)NC2CC(=O)N(c3cnn(C)c3)C2)c(F)c1 | 4,580 |
CN(CC(=O)N1CC(C)(C)OC(C)(C)C1)S(=O)(=O)c1cccnc1 | 4,581 |
CNC(C)CNC(=O)c1ccc(-c2ccc(F)cc2C)c(F)c1 | 4,582 |
O=C1CCN(C(=O)c2cc(C(F)(F)F)cs2)CCCCCN1 | 4,583 |
CCOc1c(Br)cc(Cl)cc1NCCC(C)(C)C | 4,584 |
Brc1ccc([C@H]2CO2)s1 | 4,585 |
Cc1cc(N2CCCC2C(N)=O)ccc1CN | 4,586 |
CCc1nc(N)c(C)c(NCc2ccnn2C)n1 | 4,587 |
CCOc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1OCC | 4,588 |
COc1ccnnc1NC(=O)NCCc1ccncc1C | 4,589 |
CC=CC(O)C(=O)NC[C@H](C)Oc1ccc(Cl)cc1 | 4,590 |
CCc1ccc(C(CNC2CCN(C)C(C)C2)N(C)C)cc1 | 4,591 |
COc1ccc(OC)c(C2SCC(=O)N(CC(=O)NCc3ccco3)c3c2c(C(C)(C)C)nn3-c2ccc(C)cc2)c1 | 4,592 |
CC(C)[C@H](N)C(=O)Nc1ccsc1 | 4,593 |
O=C(O)[C@H]1C[C@@H](OC(F)(F)F)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | 4,594 |
Cc1cc(OC(=O)C2CC(=O)N(c3cccc(Cl)c3Cl)C2)ccc1N1C(=O)C2C3CCC(C3)C2C1=O | 4,595 |
CC(C)(C)C1CC(NC(=O)N2C[C@@H]3Oc4c(F)ccc(F)c4O[C@@H]3C2)CCO1 | 4,596 |
CN(CC1CCOC1)c1nccnc1N(C)CC1CCOC1 | 4,597 |
CCN(CC)c1ccc(NC(=O)c2cc(C(=O)Nc3ccccc3)ccn2)cc1 | 4,598 |
CCc1nc2nc(C)cc(N3CCN(c4ccccc4F)CC3)n2n1 | 4,599 |
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