smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
N#Cc1ccc(CNCCc2ccc(F)cc2)o1 | 12,600 |
CC(Cc1ccc(O)c(O)c1)C(=O)N1CCC(CO)CC1 | 12,601 |
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cccc(Cl)c3C)C2c2ccccc2)c1 | 12,602 |
CS(=O)(=O)c1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1 | 12,603 |
CC(C)(C)C1CCC(O)CC1N1C(=O)COC1=O | 12,604 |
COc1cc2c(cc1CNC(=O)CSc1nnc(C)o1)OCCO2 | 12,605 |
CCOc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)nc2-c2ccc(OCC)cc2)cc1 | 12,606 |
Nc1ccc(S(=O)CC(F)(F)F)cc1 | 12,607 |
O=C(O)Cc1ccc(CNc2cccc(O)c2)s1 | 12,608 |
CC(C)C1CN(S(=O)(=O)c2ccc3c(c2)CCCO3)CCO1 | 12,609 |
CC1CCCCN1C(=O)c1cnn(C)c1C#N | 12,610 |
Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc4ccccc4c3)C2c2ccccc2F)cc1 | 12,611 |
CCc1nc(C2(OC)CCCC2)nc(Cl)c1C | 12,612 |
CC(C)C1CCNc2cc(C(=O)O)nn21 | 12,613 |
CC(=O)NC(CC(=O)NCC1=CCNCC1)c1ccc(C)cc1 | 12,614 |
Cc1ccc(C(C)NCC(C)C#N)cc1F | 12,615 |
C#CCCC(=O)Nc1n[nH]c(C)n1 | 12,616 |
COc1ccc(-c2cc(=O)oc3cc(OCC(=O)C(C)(C)C)ccc23)cc1 | 12,617 |
O=C(O)c1cn[nH]c1-c1cc(F)ccn1 | 12,618 |
NCCCNc1ccc([N+](=O)[O-])nc1 | 12,619 |
CCc1nc[nH]c1C(=O)N1CCS(=O)CC1c1cnn(C)c1 | 12,620 |
COc1ccc(S(=O)(=O)NC2CCCCC2)cc1-n1cnnn1 | 12,621 |
CCc1ncc(CNC(=O)NCc2nnn(C(C)(C)C)n2)o1 | 12,622 |
CC(C)(CF)NC(=O)C1CC1 | 12,623 |
CCc1ccc(C#N)c(OC)c1Br | 12,624 |
CCOc1cccc(C2=C(O)C(=O)N(c3cc(C)ccc3OC)C2c2ccc(C)o2)c1 | 12,625 |
O=C(Cn1cnc2c(cnn2C2CCS(=O)(=O)C2)c1=O)c1ccc(Cl)cc1 | 12,626 |
O=C(O)[C@@]1(CC2CC2)CN(c2ncc(Cl)cn2)CC[C@@H]1O | 12,627 |
Cc1cc(F)ccc1NCc1c(CNC(=O)OC(C)(C)C)cnn1C | 12,628 |
CSc1c(OC(F)F)ccc(C(F)(F)F)c1F | 12,629 |
Cc1nc(C2CN(C(=O)C3CCC(C(F)(F)F)CC3)C2)n[nH]1 | 12,630 |
NCc1cc(CNCC(F)F)ccn1 | 12,631 |
CC/C(C)=C/C(=O)Nc1ccc(C)cc1 | 12,632 |
O=C(N[C@@H](CCCN1C(=O)c2ccccc2C1=O)C(=O)O)OCc1ccccc1 | 12,633 |
CNc1nnc(C(=O)NCCC(F)(F)F)s1 | 12,634 |
C=CCN(Cc1ccc(C(=O)OC)o1)C(C)=O | 12,635 |
COc1ccc(C(=O)N2CCC(O)c3cc(C)ccc32)cc1 | 12,636 |
CCc1nc(CNC(=O)c2cc(Cl)cc(F)c2N)cs1 | 12,637 |
Brc1ccc(NC2=Nn3c(nnc3-c3ccccc3Br)SC2)cc1 | 12,638 |
CCC(NC(=O)C1Cc2ccc(Cl)cc21)C(F)(F)F | 12,639 |
COc1ccc(C(C)(C)C(=O)NCc2cc(=O)cc[nH]2)cc1 | 12,640 |
CC(N)CCc1nnn(C(C)(C)C)n1 | 12,641 |
Cc1ncc(CNC2CCCC(N(C)C)C2)c(C)n1 | 12,642 |
Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 | 12,643 |
NCC(NC(=O)N1CCN(C2CCNC2)CC1)C1CCCCC1 | 12,644 |
N#Cc1ccc2c(c1)CCN2C(=O)C1CCCOCC1 | 12,645 |
CCC(C(=O)OC)S(=O)C(C)C(N)=O | 12,646 |
CCOC(=O)C1CCN(C(=O)CCn2c(=O)[nH]c3ccsc3c2=O)CC1 | 12,647 |
COCn1c(C#N)cc2c(O)cccc21 | 12,648 |
CC(c1ccc(OC(F)(F)F)cc1)n1cnc2c1c(=O)n(C)c(=O)n2C | 12,649 |
Cc1cccc(C(=O)N2CCC(NC(=O)C3CC(=O)N(C(C)C)C3)CC2)c1 | 12,650 |
CNCc1coc(Cn2ccnc2)c1 | 12,651 |
CNCCC=CCc1ccn(C(C)C)n1 | 12,652 |
O=C(CN1CC2CCC(C1)O2)N1CCC(C(=O)N2CCCC2)CC1 | 12,653 |
CC1(C)Cc2ccccc2/C(=N/N=C/c2ccccc2O)N1 | 12,654 |
O=C1COc2cc(NC(=O)C(F)(F)F)ccc2N1Cc1ccccc1F | 12,655 |
O=C(C1=C(O)C(=O)N(c2ccc(O)c(C(=O)O)c2)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1 | 12,656 |
O=C(O)Cc1cc(Br)c(O)cc1O | 12,657 |
CCC(Cc1ccc(OC)cc1)C(=O)O | 12,658 |
C1CC(N2CCSCC2)CCN1 | 12,659 |
C=CCc1cc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc(OC)c1OC | 12,660 |
Nc1ccc(NC(=O)NC=C2CCOCC2)c(Cl)c1 | 12,661 |
Cc1ccccc1CN1CCC[C@H](N)C1 | 12,662 |
CN(c1ccccc1)c1ccccc1C(=O)NCCN1CCOCC1 | 12,663 |
Cc1ccc(C)c(N/N=C(/C#N)c2nc3ccccc3c(=O)[nH]2)c1 | 12,664 |
Cc1ccc(Sc2ncccc2C(=O)N2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)cc1C | 12,665 |
COc1cccc(-c2ccc(Cl)c(O)c2)c1F | 12,666 |
Cc1cc(N)ccc1-c1ccc(C(=O)N2C(C)CCCC2C)o1 | 12,667 |
CC(C)C1CCCC1NC(=O)CC1NC(=O)c2ccccc21 | 12,668 |
CC(C)CCC(C(=O)O)C(C)CC(=O)NC1CCCCC1 | 12,669 |
COc1ccc(Br)cc1CN(CC(=O)O)CC(C)(C)C | 12,670 |
CC(=O)OC1=C(C)Sc2ccc(Br)c3cccc1c23 | 12,671 |
CCNC(=O)C(C)OC1(CN)CCCOC1 | 12,672 |
COc1cc(C(=O)Oc2ccccc2)cc(OC)c1OC | 12,673 |
COc1cc(C(=O)Nc2cccc(C(=O)c3ccncc3)c2)cc(OC)c1OC | 12,674 |
Cc1ccc(Cl)cc1C(=O)N1CCC(O)CC(C)(C)C1 | 12,675 |
COCCN(Cc1ccc(Br)s1)CC(C)C | 12,676 |
Cc1cc(=O)n(CCC(N)=O)cn1 | 12,677 |
COc1ccc2nc(C)nc(-n3cnc(C#N)n3)c2c1 | 12,678 |
CCNC(=NN)C1(C)CCCO1 | 12,679 |
O=C(NCC1CCCCC1)N1CCOC2(CNC2)C1 | 12,680 |
COC(=O)Cc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC(C(C)(C)C)C3 | 12,681 |
C1CCc2c(c(N3CCOCC3)nc3sc4c(N5CCCC5)nnnc4c23)C1 | 12,682 |
O=C(NCC1CCCN(C(=O)c2cc(-c3ccccn3)no2)C1)C1CCCN1 | 12,683 |
CC1(C(=O)O)CCCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)C1 | 12,684 |
O=S1(=O)CCN(Cc2c(O)nnn2-c2ccccc2)C2CCCCC21 | 12,685 |
CCCn1c(NC(=O)c2cn(C)c(=O)n2C)nc2ccccc21 | 12,686 |
Cc1ccc(N2C(=O)C(=CNc3sc4c(c3C(=O)c3cccc(F)c3)CCCC4)c3ccccc3C2=O)cc1 | 12,687 |
CCOC(=O)c1sc(N)nc1CO | 12,688 |
CCOC(=O)Cc1cc(C(F)F)cc(S)c1C#N | 12,689 |
CC(=O)c1cccc(NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)c1 | 12,690 |
CCn1c(S)nnc1CC(=O)Nc1ccc(C)c(C)c1 | 12,691 |
CC1CNCCN1C1COCC1CN(C)C | 12,692 |
CC1CC(C)CN(S(=O)(=O)NC2CCN(c3ccccn3)C2)C1 | 12,693 |
CC1(C)CCCC(NCCc2cccs2)C1 | 12,694 |
Cc1nc(NC(CCC(=O)O)Cc2ccccc2)ncc1[N+](=O)[O-] | 12,695 |
O=CCn1nnc(-c2ccccc2)n1 | 12,696 |
Cc1ccc(CCC(=O)N[C@H]2CCNC2)cc1 | 12,697 |
COc1ccc(C)cc1-n1cnc(C(=O)O)n1 | 12,698 |
Cc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)c(C)c1 | 12,699 |
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