smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
COCc1cccc(S(=O)(=O)NC(C)(CN)C(C)C)c1 | 11,500 |
CC(CO)N(C)c1snc2ccccc12 | 11,501 |
Cc1cc(CCl)c(C(F)F)c(Br)n1 | 11,502 |
COc1ccccc1NC(=O)c1cnc(NCCc2cccc(Cl)c2)nc1 | 11,503 |
CCC(CC)(CN)NC(=O)CN1C(=O)NC2(CC(C)CC(C)(C)C2)C1=O | 11,504 |
CC(NC(=O)Nc1ccccc1N1CCN(C)CC1)C1CCCO1 | 11,505 |
O=C([C@H]1[C@@H]2CNC[C@@H]21)N1CCCC1c1ccccc1Br | 11,506 |
Cc1cc(C)nc(SC2=C(N3CCc4ccccc43)C(=O)N(c3ccc(C(C)C)c(C)c3)C2=O)n1 | 11,507 |
CS(=O)(=O)N1CCN(C(=O)NC2CC3CC3C2)CC1 | 11,508 |
CC(C)c1ocnc1CN1CCC(COc2cccc(C(F)(F)F)n2)CC1 | 11,509 |
CC(=O)NCCNc1ccc(F)cc1N | 11,510 |
CCOc1cc(OC(F)F)cc(S(=O)(=O)Cl)c1Cl | 11,511 |
CCC(N)C(C)(O)c1ccc(F)cc1F | 11,512 |
c1ncc(C2CO2)cn1 | 11,513 |
COc1cccc(OC)c1C(=O)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1 | 11,514 |
O=C(O)CCCCCNC(=O)CSc1ccccc1Cl | 11,515 |
COc1ccc(NC(=O)Cc2ccc(F)cc2)cc1Cl | 11,516 |
Cc1c[nH]nc1CNC(c1ccccc1)C1CCOCC1 | 11,517 |
COc1ccc(CCC(C)(C)N)c([N+](=O)[O-])c1 | 11,518 |
CCc1cccc(C)c1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 | 11,519 |
O=C(Nc1cccc(CNc2ncc([N+](=O)[O-])c(NC3CC3)n2)c1)c1ccco1 | 11,520 |
Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)CCc3nc4ccccc4n3C)CC1)O2 | 11,521 |
O=C(C1CCCCC1)N1C=C2c3ccccc3CCN2C(=O)C1 | 11,522 |
CNC(c1sc(C)nc1C)C(C)C | 11,523 |
Cc1cnn(CCC(=O)N[C@@H](C)[C@H]2COC(C)(C)O2)c1 | 11,524 |
CCC(CC)c1nc(C)c(C(C)C)c(NN)n1 | 11,525 |
O=C(c1csc(Cl)c1)N1CCCC(n2cc(CO)nn2)C1 | 11,526 |
COc1ccc(Br)c(C(O)C(C)CN)c1 | 11,527 |
O=C(Cc1ccccc1Cl)Nc1ccccc1[N+](=O)[O-] | 11,528 |
Oc1nc(NC2CCCCC2)nnc1Cc1ccc(Cl)cc1 | 11,529 |
CC(=O)N1CCCCC1C(=O)NC1CCN(c2cccnn2)CC1 | 11,530 |
CCOCC1CN(C(=O)Nc2cc3sc(=O)n(C)c3cc2C)CCO1 | 11,531 |
O=C(NC1CCN(C(=O)C2CC2)CC1)N1CCOC(c2ccccc2F)C1 | 11,532 |
C=CS(=O)(=O)CC(C)C | 11,533 |
CC1(C)CC2CC(C)(CN2C(=O)NC2CCC(CS(C)(=O)=O)CC2)C1 | 11,534 |
CC(C)c1nn(C)c(Cl)c1C(C)(N)C(F)F | 11,535 |
CCNC(C)CCc1cnn(C)c1C | 11,536 |
CN(C)CCCNc1cc(Cl)ccc1C#N | 11,537 |
CCCCN(CC)C(=O)NCC1(C(=O)O)CC1 | 11,538 |
C/N=C1\S/C(=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)C(=O)N1C | 11,539 |
N#CCN(C(=O)C(O)C(O)(c1ccccc1)C(F)(F)F)C1CC1 | 11,540 |
CCOc1ccc(CNc2c(-c3cc(C)c(C)cc3C)c(=O)c2=O)cc1 | 11,541 |
c1csc(CNCc2cc[nH]c2)c1 | 11,542 |
C=C1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)CC1 | 11,543 |
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccn3)n2-c2ccc(C)cc2)cc1 | 11,544 |
COc1ccc(CCNC(=O)c2cc(C)nc(NCc3ccccc3F)n2)cc1 | 11,545 |
CN1CCC(N(C)C(=O)c2cc(N)cn2C)CC1 | 11,546 |
COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C4CC(Br)C(Br)CC4C3=O)cc2)cc1 | 11,547 |
C#CCN(C)S(=O)(=O)N1CCCC(C)C1 | 11,548 |
O=C(c1ccc(Nc2ccccc2Cl)nn1)N1CCC2(CC1)OCCO2 | 11,549 |
COc1cccc(-c2nc3c([nH]2)CCN(Cc2nnc(C)o2)C3)c1 | 11,550 |
Cc1ccc(CN2C(=O)OCC2C(=O)O)cc1 | 11,551 |
COc1ccc(NC(=O)c2cnc(NCc3ccccc3OC)nc2)cc1Cl | 11,552 |
CCC(O)CCNC(=O)CC1(C(=O)O)CCCC1 | 11,553 |
Cc1cc(C(=O)NCC2(CO)COCCN2C)ccc1Cl | 11,554 |
NCc1csc(Cl)c1 | 11,555 |
CCOC1CC(NC(=O)NCC2CC2(C)C)C12CCOCC2 | 11,556 |
CCOc1cc(C2C(C(=O)c3ccc(Br)c(C)c3)=C(O)C(=O)N2Cc2cccc(OC)c2)ccc1O | 11,557 |
C/C(=N\OCC(=O)C(C#N)=C1Nc2ccccc2N1)c1ccc(Br)cc1 | 11,558 |
Cn1nnc(Cn2ccc(I)n2)n1 | 11,559 |
CC(C)CNC(=O)c1ccnc(C(=O)Nc2ccccc2C(F)(F)F)c1 | 11,560 |
Cc1nnc(N2CC(O)CC2C(=O)O)s1 | 11,561 |
O=C(Cc1cnc(-c2ccc(OC(F)(F)F)cc2)s1)N1CCC2(CC1)OCCO2 | 11,562 |
Cc1cc(C)nc(NCC2CCNCC2)n1 | 11,563 |
CCCCN(C)c1cnc(C(=O)Nc2ccc(Br)c(C)c2)cn1 | 11,564 |
OCc1ccc(Oc2ccccc2)c(Cl)c1 | 11,565 |
CC(C)n1cc([C@@H]2CN(C(=O)c3n[nH]c4c3CCC4)C[C@H]2CO)cn1 | 11,566 |
CC(NC(=O)c1cc(Cl)nc(NN)c1)C(N)=O | 11,567 |
c1ccc(CNc2nc(N3CCCC3)nc3c2SCCC3)cc1 | 11,568 |
CC1CN(C(=O)c2ccc3c(c2)nnn3C)CC(C)O1 | 11,569 |
Cn1oc(=O)c(C(=O)NCc2ccccc2)c1-c1ccccc1 | 11,570 |
CCc1cc(NS(=O)(=O)c2ccc(F)c(C)c2)[nH]n1 | 11,571 |
O=C1C(O)=C(c2cccs2)C(c2ccc(Br)cc2)N1c1cc(F)ccc1F | 11,572 |
CCN(CC(=O)Nc1c(C)cccc1C)C(=O)N1CCC1 | 11,573 |
COc1ccc(NC(C)C)cc1Cl | 11,574 |
COc1ccc(CN(C(=O)COC(=O)C23CCC(=O)N2c2ccccc2S3)C2CC2)cc1 | 11,575 |
CN(C)CCCNC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1 | 11,576 |
CCc1nccn1CCC(=O)N(Cc1ccccn1)CC1CCCO1 | 11,577 |
Cn1cnc(C(=O)NCC(C)(C)c2ccccc2F)cc1=O | 11,578 |
COc1ccccc1OCCC(=O)NC1CCC2(CC1)CCN(C)CC2 | 11,579 |
CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(=O)CC12CCC2 | 11,580 |
CC1(CO)CCN(C(=O)NCCS(=O)(=O)N2CCSCC2)CC1 | 11,581 |
Cc1cc(C(=O)N2CCOCC2C2CCCC2O)cc(C)c1F | 11,582 |
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)C2c2ccc(OCC(C)C)cc2)cc1Cl | 11,583 |
CCCC(C)C(=O)Nc1ncccc1C(=O)O | 11,584 |
O=C1CN(c2ccc(NC(=O)c3ccc(-c4ccc(Cl)cc4)s3)cn2)CCN1 | 11,585 |
CC(C)(C)c1ccc2oc(CNC3CCOC4(CCOCC4)C3)nc2c1 | 11,586 |
CCCN(Cc1nccn1C)C(=O)c1cccc(-c2cn(C(F)F)nc2C)c1 | 11,587 |
Cc1cc(C)cc(N2C(=O)CN(CCc3cccs3)[C@H]3CS(=O)(=O)C[C@H]32)c1 | 11,588 |
Cc1cccc(C(NC(=O)CCC(=O)Nc2nncs2)C2CC2)n1 | 11,589 |
CC(C)n1cnc(S(=O)(=O)N(C)C2(CO)CCC2)c1 | 11,590 |
CC1C(C)N(C(=O)c2cccc(Nc3nccs3)c2)CCN1C | 11,591 |
COc1ccc(C2CC(=O)N(c3ccc(F)cc3F)C(=O)C2)cc1OC | 11,592 |
CC[SH](=O)(O)c1ccc2c(c1)N(CC(=O)N1CCN(c3ccc(F)cc3)CC1)C(=O)CO2 | 11,593 |
COc1c(Cl)cccc1NC(=O)N1CCCCC1c1ncc[nH]1 | 11,594 |
N#Cc1ccc(Cl)c(F)c1CBr | 11,595 |
Cc1cc(C(=O)N2CCCC2)ccc1NCc1ccc(Cl)cn1 | 11,596 |
NS(=O)(=O)c1ccc(CNCC2CCC2)cc1 | 11,597 |
C=CCN(CC=C)C(=S)N(CC)CCO | 11,598 |
CCCOc1cc(F)ccc1NC(=O)CNCCOC | 11,599 |
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