smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CC(CN1CCCCCCC1)(NC1CC1)C(=O)O | 8,500 |
CC(C)=CCCC(=O)C1CCCC1 | 8,501 |
CCNc1cc(CNC(=O)N2CCn3ncnc3C2)ccn1 | 8,502 |
Cc1csc(NC(=S)N(C)c2ccccc2)n1 | 8,503 |
COc1ccc(C(=O)NCCC(=O)O)c(OCC(C)C)c1 | 8,504 |
O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)NNC(=O)c1ccc([N+](=O)[O-])cc1 | 8,505 |
COC1(C#N)CCN(CCF)CC1 | 8,506 |
COc1cc(Br)c(CNC(C)c2cccc3ccccc23)cc1OC | 8,507 |
CCCCOc1ccc(C(C)NCc2ccc(C(=O)NC)cc2)cc1OC | 8,508 |
CNC(=O)Cn1ccc(=O)c(C)c1 | 8,509 |
CCCC(NS(=O)(=O)c1cccs1)c1ccccc1 | 8,510 |
NC(=O)C1CCCN1c1ccc(C(N)=S)cc1Br | 8,511 |
Cc1ccc(C)c(OC2(CBr)CC2)c1C | 8,512 |
COc1cc(NCC(C)CO)c(N)cc1F | 8,513 |
O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCCC1 | 8,514 |
N#CCc1ccc(NC(=O)CSc2nnc3n(N)cnn23)cc1 | 8,515 |
COc1cccc(C(Nc2nccn3cnnc23)c2nccn2C)c1 | 8,516 |
Cc1noc(C)c1CN1c2ccccc2N(C)S1(=O)=O | 8,517 |
Cc1nccc(CNC(=O)N2CCN(CC3CCOCC3)CC2)n1 | 8,518 |
Cn1cc(-c2cn(CCN)nn2)cn1 | 8,519 |
Cn1nccc1C(=O)N1CCCCC1CCn1cc(-c2ccccc2)nn1 | 8,520 |
COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NCc4ccccc4)nc3=O)C[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 | 8,521 |
N#CCSc1nc(-c2ccccc2)c2c(c1C#N)CCCC2 | 8,522 |
COc1ccc(N2C(=O)C(O)=C(c3cccc(C)c3)C2c2ccc(C(C)C)cc2)cc1 | 8,523 |
COc1ccc2c(c1)[nH]c1c(N3CCSCC3)ncnc12 | 8,524 |
CCCC(=O)Nc1ccc(CCc2nc3cc(C(=O)NCc4cccc(OC)c4)ccc3[nH]2)cc1 | 8,525 |
CNc1ccc(C(=O)N2CCN(c3cccs3)CC2)c(Cl)c1 | 8,526 |
COC(=O)c1nn(-c2ccccc2)c(Sc2ccc(OC)cc2)c1/C=N/O | 8,527 |
O=C(O)c1cc(NC(=O)c2ccccc2[N+](=O)[O-])cc(C(=O)O)c1 | 8,528 |
Cc1cccc(N/C=C(/C#N)C(=O)NCCCCCC(=O)O)c1C | 8,529 |
CCCC(NC(=O)c1ccc(Br)cc1)c1nc2ccccc2[nH]1 | 8,530 |
COc1ccc(C=O)c(OC)c1C#N | 8,531 |
COC(OC)C(=O)Nc1ccc(OCc2ccccc2)cc1C | 8,532 |
COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4cc(F)ccc4F)cs3)cc2C1=O | 8,533 |
COc1ccc(F)cc1C(=O)NC(CC(F)F)C(=O)O | 8,534 |
CCCC(C)(NC(=O)N1CCCCC1)C(=O)O | 8,535 |
CCN(c1cccc(C)c1)c1ncc(C(=O)Nc2ccccc2C#N)cn1 | 8,536 |
F[C@H]1CNCC[C@H]1C1CCC1 | 8,537 |
Oc1nsnc1N1CCCCC1 | 8,538 |
O=c1c2ccc(Cl)cc2ncn1C1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1 | 8,539 |
O=C(Nc1nn2cnnc2s1)c1ccc(C2CCOCC2)cc1 | 8,540 |
COc1cccc(NC(=O)C(Oc2ccccc2[N+](=O)[O-])c2ccccc2)c1 | 8,541 |
Cc1ocnc1C(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1N1CCC(O)CC1 | 8,542 |
CCc1c[nH][nH]c1=N | 8,543 |
COc1ccc(-c2nc(C)c(F)c(N)n2)cc1Cl | 8,544 |
O=C(O)c1cn(C2CCNCC2)cn1 | 8,545 |
O=C(Nc1ccccc1F)c1ccnc(C(=O)NC2CCCCCC2)c1 | 8,546 |
CCOc1cc(C(=O)NCCCc2ccccc2)ccc1OC | 8,547 |
CN1C(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)nn2CC1(C)C(=O)NC1CCCCCC1 | 8,548 |
CC1CCN(CCNC(=O)c2ccc(F)c(O)c2F)C1 | 8,549 |
CN(CCn1cccn1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O | 8,550 |
CCc1nc2ccccc2c(NC(=O)CN2CCN(c3ccccc3OC)CC2)c1C | 8,551 |
Cn1ccc2c[c]([Mg+])ccc21 | 8,552 |
CNC(c1ccc(Cl)s1)c1nccn1C | 8,553 |
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1C(=O)C2CC=CCC2C1=O | 8,554 |
CCc1ccc(CN(C)CC2(CCN)CC2)cc1 | 8,555 |
CC(C)N1C2CCC1CC(NCC1(C3(O)CCC3)CC1)C2 | 8,556 |
CC(=O)CC(C)(C)CC(=O)N1CCc2nc(N(C)C)sc2C1 | 8,557 |
COc1cccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)c1 | 8,558 |
COCCN1C(=O)N=C(N)C1CN=[N+]=[N-] | 8,559 |
Cc1cc(C2(C(=O)NCCc3cc[nH]n3)CC2)on1 | 8,560 |
CNS(=O)(=O)c1ccc(OC)c(C(N)=O)c1 | 8,561 |
CCc1csc(CC(=O)Nc2csnc2OC)n1 | 8,562 |
CCOC(=O)c1c(C)oc2ccc(OCC)c(Br)c12 | 8,563 |
Cc1cc(C)cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)c(C)c3)C2c2cn(C)c3ccccc23)c1 | 8,564 |
Cn1nnnc1SCCNC(=O)C(c1ccccc1)C1CCCC1 | 8,565 |
CC(CCc1ccccc1)NC(=O)CN1C(=O)NC(C)(c2ccc(Cl)c(Cl)c2)C1=O | 8,566 |
Cc1[nH]ncc1CCCNc1ccnc(C#N)c1 | 8,567 |
O=C(CCS(=O)(=O)c1ccc2c(c1)CCC2)N1CCCC2CCCC21 | 8,568 |
CN(C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])C(C)(C)C1 | 8,569 |
CC(NC(=O)CN1C(=O)c2ccccc2C1=O)c1cccnc1 | 8,570 |
CCCn1c(=O)[nH]c2c(C(=O)N3CCN(c4ccccn4)CC3)snc2c1=O | 8,571 |
Cc1nc(N2CCCC2C)ccc1CCl | 8,572 |
CN(C)C(C)(C)C(=O)Cc1sccc1Br | 8,573 |
CC(C)c1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1Cl | 8,574 |
CCc1cccc(C(=O)NC(C)c2ncccn2)c1O | 8,575 |
Cc1conc1Cc1noc(-c2cc3c(C)nn(C)c3nc2C)n1 | 8,576 |
COCc1cc(C)nc2sc(C(=O)Nc3ccc(I)cc3)c(N)c12 | 8,577 |
CCc1ccc(OC(C)c2nnc(SCC(=O)Nc3ccc(C(=O)OC)cc3)n2CC)cc1 | 8,578 |
O=C(NCc1ccc(Cl)cc1)NCc1cc(-c2ccoc2)cs1 | 8,579 |
CC1(C)CN(C(=O)c2ccc(Nc3ccncc3)cc2)CCCO1 | 8,580 |
COc1ccc(-c2csc3nc(C4CC4)[nH]c(=O)c23)cc1 | 8,581 |
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ncc(C(N)=O)s3)CC2)cc1 | 8,582 |
Cc1c(C=O)ccc(C(F)(F)F)c1/C=C/C(=O)O | 8,583 |
Cc1cccc(NC(=O)C2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)c1C | 8,584 |
CCC(C#N)S(=O)(=O)N(CC)c1ccc(N)cc1 | 8,585 |
CC(C)c1ccccc1NC(=O)Cc1cc[nH]n1 | 8,586 |
Cc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C(=O)O)cc1 | 8,587 |
COc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(Cl)c1OCc1ccccc1 | 8,588 |
Cc1cccc(OC(C)C(=O)Nc2ncn(CC(=O)O)n2)c1 | 8,589 |
CCC(=O)N1CCCCC1c1nc(C)c2c(n1)N(Cc1cccc(F)c1)C(=O)C2 | 8,590 |
CCC(CC)(C(=O)N1CCC(CNC)CC1)c1ccc(Cl)cc1 | 8,591 |
CC1CN(C(=O)CC2CC2)CC1CS(N)(=O)=O | 8,592 |
C1CC(CCSc2nnnn2C2CCOCC2)CCO1 | 8,593 |
Cc1ccc(C(=O)C(C)OC(=O)CNC2=NS(=O)(=O)c3ccccc32)cc1C | 8,594 |
NC(=O)Cn1c(SCC(=O)Nc2ccc(Cl)cc2F)nnc1-c1ccco1 | 8,595 |
CCOC(=O)C(N)CCCOC | 8,596 |
CCCNC1CCC(O)(CCC(F)(F)F)CC1 | 8,597 |
O=C(CCN(Cc1cccc2ccccc12)C1CC1)NCCC1=CCCCC1 | 8,598 |
c1csc(CCc2nc(C3CC4CCC(C3)N4)no2)c1 | 8,599 |
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