smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
OCCN1CCN(Cc2ccc(-n3cccn3)cc2)CC1 | 3,500 |
C/C(=N\O)c1ccc(F)cc1F | 3,501 |
CCCn1cc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CCCN(C(=O)C3CC3)c3ccccc3C2)cn1 | 3,502 |
Cc1cc(C)c2[nH]c(CSc3nnc[nH]3)cc(=O)c2c1 | 3,503 |
CCOC(=O)CCN(C(=O)C1CC1)C1CCCCC1C | 3,504 |
CCOc1ccc(C2C(c3cc(Cl)c(OC)c(Cl)c3)=C(O)C(=O)N2c2ccc(C)cc2C)cc1Cl | 3,505 |
COC(=O)c1cc(-c2c(C#N)c(N)nc3c2N2CCC3CC2)cs1 | 3,506 |
Cc1cc(O)c(Cl)cc1C(=O)N1CCC[C@@H]1c1ccon1 | 3,507 |
O=C(CN1CC(=O)Oc2ccccc21)Nc1cc(Cl)ccc1Cl | 3,508 |
CC(Sc1ccccc1C(=O)NC1CCCc2cc(F)ccc21)C(=O)O | 3,509 |
CC1CC(C)CN(CC(C)NC2CCCc3c2cnn3C)C1 | 3,510 |
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc(-c3ccccc3)c2CO1 | 3,511 |
COc1cccc2c(O)c(C(=O)N3CCC(C(N)=O)CC3)cnc12 | 3,512 |
Cc1nn(C)c(C)c1C(=O)N1CCC2(CCC2)C1 | 3,513 |
CNCc1cccnc1Oc1ccc(Br)c(F)c1 | 3,514 |
O=C1CSC(Cc2cc(F)cc(F)c2)=N1 | 3,515 |
CN1C(=O)CCOc2ccc(CC(=O)Nc3ccc(F)cc3F)cc21 | 3,516 |
Cc1ccccc1OC(CN)C(C)C | 3,517 |
NCCn1cc(-c2nc(C3CCC3)no2)nn1 | 3,518 |
CCOC(=O)Cc1cc(CBr)cc(OC(F)(F)F)c1C(F)F | 3,519 |
CCCNc1cnc(C(=O)Nc2ccc(C(C)C)cc2)cn1 | 3,520 |
N#Cc1cc(F)ccc1S(=O)(=O)N1CCC(C(=O)O)C1 | 3,521 |
CC(=O)Nc1cc(C(=O)N2CCN(c3nc(C)n[nH]3)CC2)cc(C(F)(F)F)c1 | 3,522 |
Cc1nc(N2CCCC2C(N)=O)c2c3c(sc2n1)CC(C)CC3 | 3,523 |
C#CCON=Cc1ccnn1C | 3,524 |
CCCCC(C)NS(=O)(=O)c1cc(Br)sc1C | 3,525 |
Cc1ccc(CCCC(=O)N2CCC(NC(=O)NC(C)C)CC2)cc1 | 3,526 |
CC(C)C(Br)C(=O)NCc1nc2ccccc2s1 | 3,527 |
CC1C(C)N(C(=O)NC2CC=CCC2)CCN1C | 3,528 |
CC1CCN(C(=O)c2ccc(C(=O)Nc3ccc(C(C)(C)C)cc3)cc2)CC1 | 3,529 |
COc1ccccc1N1CC(C(=O)Nc2c(C)cccc2C(C)C)CC1=O | 3,530 |
CC(CN)C(C)Nc1ccc(S(N)(=O)=O)cc1F | 3,531 |
Fc1cc(Br)c2c(c1F)CCC(CCc1ccccc1)N2 | 3,532 |
Cc1cc(CN2CCN(C(=O)Nc3ccc(C)c(Cl)c3)CC2)no1 | 3,533 |
Cc1ccc(CN/C(=N/c2cccc(C(=O)O)c2)N2CCN(c3cccc(C)c3C)CC2)cc1 | 3,534 |
CC(NC(=O)c1ccoc1)C(=O)NCc1ccccc1CN1CCOCC1 | 3,535 |
O=C(c1ccc(C(F)(F)F)nc1)N1CC(CO)C1 | 3,536 |
C=C(C(N)C1CCCCS1)C(F)(F)F | 3,537 |
CC(C)(C)c1ccc(C2C(c3cccc4ccccc34)=C(O)C(=O)N2c2ccccc2C#N)cc1 | 3,538 |
CSCc1cnc(NN)s1 | 3,539 |
O=C1C(Nc2cccc(Cl)c2Cl)=C(SCc2ccco2)C(=O)N1c1cc(Cl)ccc1Cl | 3,540 |
Cc1noc([C@H]2C[C@@H](O)CN2Cc2cnn(CC(C)C)c2)n1 | 3,541 |
CC1CCCC(NS(=O)(=O)CC2CC(F)(F)C2)C1 | 3,542 |
Cc1cc(C)cc(CNc2ccc(C(F)(F)F)nn2)c1 | 3,543 |
COc1cccc(C)c1NC(=O)Cc1coc2c(C)c(OC)ccc12 | 3,544 |
CCCNC(C)Cc1nc(CC)no1 | 3,545 |
C[C@H]1CN(Cc2c(I)cnn2C)CCN1S(C)(=O)=O | 3,546 |
CN(Cc1ncon1)C(=O)c1ccc(C(F)F)c(F)c1 | 3,547 |
COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3)ccc(=O)n1C2 | 3,548 |
CCOC(=O)c1ccc(NC(=O)CSC2=Nc3ccccc3N=C(c3ccc(C)cc3)C2)cc1 | 3,549 |
CCCCNC(=O)C(C)n1cnc(C(N)=S)n1 | 3,550 |
ICC1COCCO1 | 3,551 |
Cc1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)COc2ccc(Cl)cc2)c1 | 3,552 |
COCC(=O)N1CCc2nc(-c3ccc(F)cc3)sc2C1 | 3,553 |
c1cnn(CCC2CCN(CCC3COCCO3)CC2)c1 | 3,554 |
CCOc1cc(C2C(c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccc2OC(C)C)cc(Cl)c1OC | 3,555 |
Cc1c(C(=O)N2CCOCC2)nn(-c2ccc(Cl)cc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)C | 3,556 |
Cc1cc(Cl)nc(Cl)c1Br | 3,557 |
CCN(O)C(=O)c1cccc(C)c1Br | 3,558 |
COCCS(=O)(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCOCC1 | 3,559 |
COc1ccc(F)c2[nH]c(C(=O)N(C)CC(=O)N3CCCC(C(=O)O)C3)cc12 | 3,560 |
Cc1cccc(NC2CC(N)C2)c1F | 3,561 |
COc1cccc(C(C)C(=O)N2CCNCC2c2ccncc2)c1 | 3,562 |
CC(C)(C)OC(=O)NC(CCCS)c1ccccc1 | 3,563 |
c1ccc(CN2CCN(CCN3CCCNCC3)CC2)cc1 | 3,564 |
CCOc1ccc(S(=O)(=O)NCC2CCCN2)c2ccccc12 | 3,565 |
O=C(O)CNS(=O)(=O)CCc1ccncc1 | 3,566 |
Cc1ccc(S(=O)(=O)n2c(=O)[nH]c3cc(N)c(C)cc32)s1 | 3,567 |
CC(C)(C(=O)NCc1ccns1)c1nccs1 | 3,568 |
OCC1(O)CCN(Cc2cnns2)C1 | 3,569 |
C[C@@H]1[C@H]2C[C@@H](C[C@H]1C(O)C1CCCCC1)C2(C)C | 3,570 |
Cc1cccn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cnc12 | 3,571 |
Cc1ccc(C(C)C)c(OCC(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 | 3,572 |
Cc1cccc(C)c1-n1nnc(-c2nsc(NC(=O)c3ccc(Cl)cc3)n2)c1C | 3,573 |
Cc1noc(C)c1S(=O)(=O)NC(C)C(=O)NCCC(=O)O | 3,574 |
O=C(COc1ccc(Cl)cc1Cl)NC1CCN(C(=O)NCc2ccc(Cl)cc2)CC1 | 3,575 |
Cc1ccc(Cl)cc1NC(=O)NNC(=O)COc1cccc(C(F)(F)F)c1 | 3,576 |
CCOC(=O)c1c(C)nc2ccc(C)cc2c1C | 3,577 |
O=S(=O)(N[C@H]1CNCC[C@H]1O)c1cccnc1 | 3,578 |
CC(C)[C@@H](CO)NC1CCCCCC1 | 3,579 |
Cc1cc(Oc2ncccn2)ccc1NC(=O)c1cc(C)n(-c2ccccn2)c1C | 3,580 |
CC(C)CNC(=O)c1ccnc(-n2ccnc2)c1 | 3,581 |
CN1CCN(C(CN)c2ccsc2)CC1=O | 3,582 |
CN(Cc1ccoc1)c1cc(N)nc(C2CC2)n1 | 3,583 |
CC(C#N)NC(=O)c1c(F)c(F)c(F)c(F)c1F | 3,584 |
COc1cccc(/C=C2/N=C(c3ccc(C)cc3)NC2=O)c1 | 3,585 |
N#Cc1ccc(OCC2CCCO2)cc1Cl | 3,586 |
Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O | 3,587 |
O=C(NCc1ccccn1)c1ccc(CSc2ncccn2)o1 | 3,588 |
COc1ccc2cc(C)c3nnc(SCC(=O)NCc4cccs4)n3c2c1 | 3,589 |
O=C(NCc1ccc(NC(=O)c2ccc(-n3cccc3)cc2)cc1)c1cccnc1 | 3,590 |
COc1ccc(C(=O)COC(=O)c2cnccn2)cc1Br | 3,591 |
COc1cccc(CNc2ccccc2Cl)n1 | 3,592 |
Brc1ccsc1C1OCCO1 | 3,593 |
CN(C)C[C@@]12CN(C(=O)c3ccccc3)C[C@@H]1CN(C(=O)c1cccn1C)C2 | 3,594 |
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCOC(C)C)C2c2cccs2)s1 | 3,595 |
Cc1ccc(CC(O)CNCC(C)C)cc1 | 3,596 |
CN(Cc1cnc(N(C)C)s1)Cc1cccc2cccnc12 | 3,597 |
CCOc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C | 3,598 |
Fc1ccc2c(c1)nc(CCl)n2CCC1CC1 | 3,599 |
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