smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCn1c(C)cc(C(=O)NCC(CC)(C(=O)O)c2ccccc2)c1C | 7,600 |
CC(O)(CNC(=O)c1cnc(C2CC2)[nH]c1=O)C1CC1 | 7,601 |
Cc1nc(-c2ccc(C(=O)N3CCC(C(=O)NCc4ccc(N(C)C)cc4)CC3)cc2)no1 | 7,602 |
COCCN(CC(=O)Nc1nc(-c2cccc(OC)c2)cn1-c1ccc(OC)cc1)C(=O)c1ccccc1C | 7,603 |
CCCOc1ccc(C2=C(O)C(=O)N(c3cccc(C(F)(F)F)c3)C2c2ccc(O)c(O)c2)cc1 | 7,604 |
NC1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCC1C(F)(F)F | 7,605 |
CC1(C)CC[C@]23CC[C@]4(C)[C@H](CCC5[C@@]6(C)CC[C@H](OC(=O)C7C(C)(C)C7(C)C)C(C)(C)C6CC[C@]54C)C2C1OC3 | 7,606 |
O=CCCc1cccc(F)c1 | 7,607 |
CC(Oc1ccccc1Cl)C(=O)N1CCC(N)C1 | 7,608 |
O=C(N1CCN(c2ncc[nH]2)CC1)C1(c2ccccc2)CCC1 | 7,609 |
CC(O)CN1CCN(C(=O)C2CN3CCN2CC3C)C(C)C1 | 7,610 |
Cc1cc(C(C)NCc2cnc3n2CCCC3)cc(C)c1F | 7,611 |
CC(C)C(=O)N1CCCN(C(=O)c2ccc(Br)s2)CC1 | 7,612 |
COc1ccc(Cn2nccc2NC(=O)c2ccccc2)cc1 | 7,613 |
O=C(O)CCc1c(-c2ccccc2)[nH]c2c(F)cccc12 | 7,614 |
Cc1csc(C(=O)N2CCC3(CC2)OCCO3)n1 | 7,615 |
CN(C)C(=O)c1cc(F)cnc1N | 7,616 |
O=C(Cc1cccc(N2CCCC2=O)c1)NC1CCc2ncccc2C1 | 7,617 |
CCCc1ccc(Nc2ccc(N)cc2I)cc1 | 7,618 |
CN1CCN(C(=O)c2cc(C(=O)Nc3cccc(Cl)c3)ccn2)CC1 | 7,619 |
FC(F)CON=C1CC2CCC1C2 | 7,620 |
CN(C)C1(CNC(=O)N2CCC[C@H](O)C2)CCSC1 | 7,621 |
O=C(NCc1nc2ccccc2s1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 | 7,622 |
Cc1ccc(CNC(=O)CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1 | 7,623 |
O=C1CC(C(=O)N2CCCC(C(=O)O)C2)CCN1 | 7,624 |
CNc1cc(-n2cnc(C(=O)OC)n2)nc(N)n1 | 7,625 |
CC1CCC(OCC(=O)Nc2nnn(C(C)C)n2)CC1 | 7,626 |
O=C(NC1CCCN(C(=O)Nc2ccc(N3CCCCC3)cc2)C1)c1ccco1 | 7,627 |
COC(=O)CCN(C)C(=O)COc1ccc(Cl)cc1Cl | 7,628 |
Nc1nnc(SCc2coc(-c3cccc(Cl)c3)n2)[nH]1 | 7,629 |
O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc(Cl)cc1 | 7,630 |
CC(C)[C@H](N)C(=O)NCC(=O)Nc1ccc(-c2ncc3n2CCCC3)cc1 | 7,631 |
Cc1c(C(=O)N2CCCCC2c2ncon2)[nH]c2c1C(=O)CCC2 | 7,632 |
COC(=O)c1cc(OC)cc(OC)c1C#N | 7,633 |
CC1Cc2cc(S(=O)(=O)N3CC(CO)C3)cc(Cl)c2O1 | 7,634 |
Oc1ccccc1NC(=S)Nc1ccc(Br)cc1 | 7,635 |
Cc1cccc2c1N(C)C(=O)C21CC(O)=Nc2[nH]ncc21 | 7,636 |
CCOC(=O)c1ccc(NCc2cc[nH]n2)cc1 | 7,637 |
CCNC(c1cccc(C)c1C)c1sccc1C | 7,638 |
Cc1ccc2nc(-c3ccc(NC(=O)C(C)N4CCN(C(=O)c5ccco5)CC4)cc3)sc2c1 | 7,639 |
CN(C)Cc1cnn(-c2ccccc2C(=O)N2CCc3ccccc3C2)c1 | 7,640 |
COCc1ccc(CNC(=O)Nc2cc(-n3cnnn3)ccc2C)cc1 | 7,641 |
CCN(CCNC(=O)c1ccc(/C=C2\Sc3ccccc3N(Cc3cc(C)ccc3C)C2=O)cc1)c1ccccc1 | 7,642 |
Cc1cc(C)cc(NC(=O)n2ncc3cc(Cl)ccc32)c1 | 7,643 |
O=C1CC(CO)CN1c1cccc(Cl)c1Cl | 7,644 |
CCC(=O)C1CCN(C(=O)c2cc(O)cc(O)c2)CC1 | 7,645 |
CC1COCC(C)N1C(=O)c1cccc2c1OCC(=O)N2 | 7,646 |
CSCCC(C)N(C)Cc1cc(C(=O)O)sc1C | 7,647 |
CC(C)CCNC(=O)c1ccc(Nc2ccc(C#N)cc2)nn1 | 7,648 |
Cc1ccnc(NCC(C)(C)C(=O)O)c1C(N)=O | 7,649 |
C#CCCCOc1c(F)cc(S(=O)(=O)Cl)cc1F | 7,650 |
O=Cc1ccc(CCC(=O)O)c([N+](=O)[O-])c1 | 7,651 |
CCc1nn(C)cc1NC(=O)Nc1ccc(C2CC2)nn1 | 7,652 |
O=C(NCC#CC(=O)N1CC[C@H]2C(C(=O)O)[C@H]2C1)OCC1c2ccccc2-c2ccccc21 | 7,653 |
CC(C)(C)CCC(=O)NC1CC2CCC(C1)N2 | 7,654 |
CC(C=O)Cc1ccc(OC(C)C)cc1 | 7,655 |
CSCCNC(=O)c1nnc(N)s1 | 7,656 |
Fc1ccc(Cc2nnc(NC3CCN4CCCC4C3)s2)cc1 | 7,657 |
COc1cc(OC)cc(C(=O)NCCn2cnc3ccccc32)c1 | 7,658 |
CC(=O)N1CCN(C(=O)c2ccc3nnn(C)c3c2)CC1 | 7,659 |
Fc1ccccc1Cn1c(-c2cccnc2Cl)nc2cc(Cl)c(Cl)cc21 | 7,660 |
COc1ccc(-c2cc(C(=O)NNC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc1OC | 7,661 |
O=C(O)C1CCN(C(=O)NCCO)CC1 | 7,662 |
Cc1cc([C@@H]2[C@@H](CN)C2(C)C)ccc1NC(=O)OC(C)(C)C | 7,663 |
Cc1cnc2c(Nc3nc4c(ncn4[C@H]4CC(O)[C@@H](CO)O4)c(=O)[nH]3)cc3c(nc(N)n3C)c2n1 | 7,664 |
O=C(c1ccon1)N1CCCC(c2ccnc(O)n2)C1 | 7,665 |
CCc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1 | 7,666 |
COc1ccc(CN2C(=O)C(Nc3cc(Cl)ccc3OC)=C(c3ccccc3)C2=O)cc1 | 7,667 |
CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3ccc(OC(F)F)cc3)cc2)cc1 | 7,668 |
CCc1cnc(CN2CCCC2=N)s1 | 7,669 |
Cc1cc(CCC(=O)N2CCn3c(C(C)C)nnc3C2C)[nH]n1 | 7,670 |
Cc1ccc(N2CN=c3s/c(=C4\C(=O)Nc5ccccc54)c(=O)n3C2)cc1Cl | 7,671 |
Cc1c(Cl)cccc1NC(=O)C(=O)NCCN1CCN(c2ccccc2F)CC1 | 7,672 |
CC(C)c1ccc(OCc2nnc(SC(C(=O)Nc3ccccc3)c3ccccc3)n2N)cc1 | 7,673 |
O=C(c1ccc(Nc2ccccc2F)cn1)N1CCN(c2ncccn2)CC1 | 7,674 |
Cc1cc(C(=O)N2CCN(C=O)CC2)nc(Nc2ccc(N(C)C)cc2)n1 | 7,675 |
O=S1(=O)CCC(Nc2ccnn2Cc2ccccc2F)CC1 | 7,676 |
O=C(c1cc(O)c(O)c(O)c1)N1CCC(NC(=O)C(F)(F)F)CC1 | 7,677 |
CCCCCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCC(C(C)(C)C)C3 | 7,678 |
Cn1nnnc1N[C@@H]1C=C[C@H](CO)C1 | 7,679 |
Cc1ncsc1CNC(=O)c1ccc(C(F)(F)F)cn1 | 7,680 |
O=C(O)c1ccc(CN2CCOC[C@H]2c2nc(-c3ccc(F)cc3F)c[nH]2)cc1 | 7,681 |
CC(C)(C)OC(=O)c1cc(NC(=O)C2Cc3ccccc3S2)n[nH]1 | 7,682 |
Oc1c(-c2ccccc2)nc2ccccc2c1O | 7,683 |
O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc(C(F)(F)F)c1 | 7,684 |
CCc1ccc2oc(-c3ccccc3)c/c(=[NH+]\CCO)c2c1 | 7,685 |
COc1cccc(C2=C(O)C(=O)N(c3ccccc3C(F)(F)F)C2c2cccc(C(F)(F)F)c2)c1OC | 7,686 |
CCCCN(CCC)C(=S)Nc1cccc(Cl)c1Cl | 7,687 |
CCSc1nnc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)s1 | 7,688 |
CN(C)CCNc1cnnc(Nc2ccccc2Br)n1 | 7,689 |
CC(C)N1C(=O)OC[C@H]2CCN(C(=O)CC3CC3)CC[C@@H]21 | 7,690 |
COC(=O)c1ccc2c(=O)n(CC(=O)Nc3ccccc3OC(F)F)cnc2c1 | 7,691 |
O=C(O)/C=C/c1c(F)ccc(C(F)(F)F)c1C(F)(F)F | 7,692 |
Cc1nn(C)c(C)c1S(=O)(=O)NCc1nc(NCc2ccccc2F)c2cccc(C)c2n1 | 7,693 |
CCCN(CC(=O)N1CCc2sccc2C1COc1ccc(Cl)cc1)C(=O)c1cccc(Br)c1 | 7,694 |
COc1cc(N)cc(C(=O)OCCS(C)(=O)=O)c1 | 7,695 |
O=C(CSc1nnnn1CC(F)(F)F)N1CCCC2(CC2)C1 | 7,696 |
N#C/C(=C/NC(=O)c1ccccc1N)C(=O)N1CCNCC1 | 7,697 |
CC(CS(C)(=O)=O)NCC1CN(C)CCN1C | 7,698 |
CCn1cncc1CNC(C)c1ccncc1 | 7,699 |
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