smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CC(C)C(CC(=O)N1CCCC(C)C1C(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | 3,600 |
Cc1cn[nH]c1NS(=O)(=O)c1ccc(N)c(F)c1 | 3,601 |
CC(C)(C(=O)NCCc1ccc(C(=O)O)cc1)c1cccc(F)c1 | 3,602 |
CSc1ccccc1NC(=O)CSc1nnc(COc2ccc3c(c2)CCCC3)n1C | 3,603 |
CCNC(C)(C)CN1CCn2ccnc2C1 | 3,604 |
Cc1ccncc1CNC(=O)N1CCC1c1cccc(F)c1 | 3,605 |
O=C(CC1CCC1)c1ccccc1 | 3,606 |
CC(C)(C)OC(=O)[C@@H]1CC[C@H](C(=O)ON2C(=O)c3ccccc3C2=O)N1C(=O)OC(C)(C)C | 3,607 |
O=[N+]([O-])c1ccc(OC(F)(F)F)c(O)c1 | 3,608 |
COCC(=O)N[C@H](C(=O)NC1CCCN(c2ccc(C)cc2)C1=O)C(C)C | 3,609 |
CC1(CNC(=O)COc2cccc([N+](=O)[O-])c2)CCNCC1 | 3,610 |
CCC(NC)c1nnc(-c2cc(C)c(C)s2)o1 | 3,611 |
Cc1ccc2occ(/C=C/C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(=O)c2c1 | 3,612 |
N#C/C(C(N)=O)=C(N)/C(=N/Nc1ccc(Cl)cc1)C(=O)O | 3,613 |
CN(c1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCCC1)S(C)(=O)=O | 3,614 |
Cc1n[nH]c(=O)c(C(=O)N2CCCC(c3cccc(C(F)(F)F)c3)C2)c1C | 3,615 |
CC(C)CCOC(C)C(=O)NCc1ccc(Cn2cncn2)cc1 | 3,616 |
COc1ccc(C)cc1N(CCC(=O)NCC(C)C)S(C)(=O)=O | 3,617 |
Cc1c(NC(=O)C2CCC(C)O2)cc(Br)cc1C(=O)O | 3,618 |
CN1CCCCC(N(C)C(=O)c2cn(Cc3ccccc3)nn2)C1=O | 3,619 |
Cc1ccc(NC(=O)C(=O)N2CCOC(C)C2)c(O)n1 | 3,620 |
COc1cccc(CCNC(=O)C(C)(C)C(=O)Nc2cc(C)ccc2OC)c1 | 3,621 |
Cc1cc(N2CCCCC2)ncc1SC(C)(C)C | 3,622 |
Cc1cnc(CN2CCN(S(C)(=O)=O)[C@@H](C)C2)o1 | 3,623 |
N#Cc1ccc(CNC(=O)NCCNC(=O)C2CCCC2)c(F)c1 | 3,624 |
CC(C)(CO)C(NC(=O)Nc1ccns1)c1cccs1 | 3,625 |
CCC(C)(N)c1cn(C2CCc3c(Cl)cccc32)nn1 | 3,626 |
Cc1ccc(-c2csc3ncnc(Nc4ccccc4C(=O)O)c23)cc1 | 3,627 |
CC(NC(=O)c1cccc(NC(=O)c2cccs2)c1)c1ccc(-n2cncn2)cc1 | 3,628 |
Cc1nc2cc(CNC(=O)C(C)C)ccc2n1C | 3,629 |
COC(=O)c1cc(S(=O)(=O)N2CCNCC2c2cccc(F)c2)c[nH]1 | 3,630 |
COc1ccc(NC(=O)CCc2ccc(OC)c(OC)c2OC)cc1N | 3,631 |
CC(=O)N1CCCc2ccc(S(=O)(=O)N(C)Cc3cn[nH]c3)cc21 | 3,632 |
CCCOc1ccnc(NC2CNC2)n1 | 3,633 |
CSC(C)CCNc1cccc(Cl)c1C(=O)O | 3,634 |
O=C(CCc1ccc2[nH]ccc2c1)NS(=O)(=O)CC1CCCC1 | 3,635 |
N#CC(C(=O)c1noc2c1CCCC2)c1nnc2n1CCCCC2 | 3,636 |
O=C(Nc1cc(N2CCCCC2)ccc1N1CCCCC1)C1CCCO1 | 3,637 |
CC(C)OC(=O)CNCCC(=O)N1CCCCC1 | 3,638 |
CCc1nccn1-c1nccnc1CN | 3,639 |
CCCOc1ccccc1/C=N/NS(=O)(=O)c1cccs1 | 3,640 |
Cc1ccn2nc(NCC(C)CCO)nc2c1 | 3,641 |
CC(=O)c1cc(Br)ccc1N1CCCC1CO | 3,642 |
Cc1ccc(NC2=NN=C(c3ccc4c(c3)CC(=O)N4)CS2)c(C)c1 | 3,643 |
CC(C)(C(=O)N1CCN(C(=O)C2CC2)C1)c1cccnc1 | 3,644 |
CN(Cc1nnc2n1CCC2)C(=O)Cc1ccc(Br)cc1 | 3,645 |
Cc1ccc(CC(=O)NCC(C)CN)s1 | 3,646 |
CC1CCC(NC(=O)CSCc2ccc(Cl)cc2Cl)CC1 | 3,647 |
CCONC(C)c1ccc2c(c1)OCCCO2 | 3,648 |
CCCCN(C)C(=O)C1(C(=O)Nc2ccc(Cl)cc2C)CC1 | 3,649 |
CC[C@H](O)c1ccc(N2CCNC(=O)CC2)cn1 | 3,650 |
CCCC(C)Nc1nc(C)cs1 | 3,651 |
Cc1cncc(C(=O)C2CCOCC2)c1 | 3,652 |
Cc1nnc(C(=O)N(CCCO)Cc2cccc(Cl)c2)s1 | 3,653 |
Cc1ccc(O)c(C(=O)N2CCCC2C(C)(C)O)c1 | 3,654 |
Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)Nc3ccccc3Cl)CC1)OC(C)C(=O)N2 | 3,655 |
CCc1ccc(-c2ccc(=O)n(C(C)C(=O)Nc3ccc(C)cc3)n2)cc1NC(=O)c1ccccc1 | 3,656 |
CN(C)c1cccc(CC(C)(C)CBr)c1 | 3,657 |
COc1ccc(C(CC(=O)N[C@@H](C)C(N)=O)c2cc3c(cc2O)OCO3)cc1 | 3,658 |
CNCC(=O)N(Cc1cccc(F)c1)C1CC1 | 3,659 |
COc1ccc(OC(F)(F)F)c(Cl)c1N | 3,660 |
CCCc1nccn1CC(N)c1ccccc1C | 3,661 |
CCCOc1cc(NCCC(F)(F)F)ccc1N | 3,662 |
CCCCSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1CCO | 3,663 |
CCNC(=O)c1cc(S(=O)(=O)NCc2ccccn2)ccc1OC | 3,664 |
CCc1ccc(Cc2cnc(NC(=O)CCc3ccc(-c4ccccc4)o3)s2)cc1 | 3,665 |
O=C(N/C=C/c1ccccc1Cl)Nc1ccc(C(F)(F)F)cc1 | 3,666 |
Clc1cc2c(nn1)-c1cccc(Br)c1C2 | 3,667 |
Cc1cc(C)cc(OCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)c1 | 3,668 |
CC1CN(C(=O)c2cccc3cccnc23)CCO1 | 3,669 |
CC1COCC(C)N1C(=O)CN1C(=O)c2ccccc2C1=O | 3,670 |
COc1ccc(C=NNC(N)=O)cc1COc1ccc([N+](=O)[O-])c(C)c1 | 3,671 |
CC(C)CCCN1CC(O)(C(C)C)C1 | 3,672 |
CNC(=O)CN(CCO)C1CCCC1 | 3,673 |
CC(CC(=O)O)NC(=O)C1CCC2CCCCC2C1 | 3,674 |
CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc1cc(C)ccc1O | 3,675 |
O=S(=O)(Cl)CCOc1cc(F)c(Cl)cc1Br | 3,676 |
C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1cccc2c1OCO2 | 3,677 |
Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC2CCCO2)ccc1F | 3,678 |
COc1ccc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c(OC)c1OC | 3,679 |
Cn1/c(=N/N=C\c2c[nH]c3ccccc23)sc2ccccc21 | 3,680 |
O=C(O)C(F)Cc1cc(Br)c(Cl)s1 | 3,681 |
CN(CCC(=O)O)C(=O)c1nonc1N | 3,682 |
Cc1[nH]c2ccc(Cl)cc2c1CCN(Cc1ccco1)C(=S)Nc1cccc(Cl)c1 | 3,683 |
NC(=O)c1cc(F)c(F)c(F)c1F | 3,684 |
Cn1ccnc1CCNC(=O)CN | 3,685 |
CC(C)(C)c1ccc(CC(=O)CCCCl)cc1 | 3,686 |
CCN(CC)C(=O)CN1CCC(C)(CN)C1 | 3,687 |
Cc1ccc(CSCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1 | 3,688 |
CCc1c(C(=O)N[C@H]2CC[C@H](CO)CC2)cnn1-c1ccc(C)cc1 | 3,689 |
Cc1nc(-c2cccnc2)ncc1C(=O)N1CCC(C(O)CC(C)C)CC1 | 3,690 |
COCCNC(=O)CNCC1CCCO1 | 3,691 |
CCOC(=O)c1cnn(-c2ccc(NC(=O)[C@H](C)N)cc2)c1C(F)(F)F | 3,692 |
CC(C)NC(=O)c1ccc(N(Cc2ccccc2Cl)C2=NC3CS(=O)(=O)CC3S2)cc1 | 3,693 |
CN1C(=O)Cc2cc(S(=O)(=O)Nc3cccc(C(C)(C)C)c3O)ccc21 | 3,694 |
COc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1N | 3,695 |
O=C(O)Cc1c(C(F)F)cnc(O)c1O | 3,696 |
CSCCC(NC(=O)N(C)CC1CC1)C(=O)O | 3,697 |
CCc1cc(N=C=O)c(C)cc1I | 3,698 |
CC(=O)NC(CC(=O)N1CCOCC1C1CCCCC1=O)c1cccs1 | 3,699 |
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