smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
COc1ccc(CC(=O)Nc2c(C)nn(C)c2N2CCC2)cc1F | 2,600 |
Cc1cccc(N(C)C(CN)CC(C)(C)C)c1 | 2,601 |
Clc1ccc(CC2CCCCN2)nc1 | 2,602 |
CCOc1ccc(CC(=O)N2CCN(CC(C)(C)C)CC2)cc1 | 2,603 |
COC(C)(C)CNCCOc1cccc(Br)c1 | 2,604 |
CN(c1ncc(C(=O)N2CCOCC2)cn1)C1CCS(=O)(=O)C1 | 2,605 |
Cc1ccc(NCc2nn3c(C(=S)NC4CCCC(C)C4C)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1 | 2,606 |
Cc1cccc(C)c1CNC(=O)COc1ccon1 | 2,607 |
CCCCCn1nc(SC)n2c(=O)c3c(nc12)-c1ccccc1CC3(C)CC | 2,608 |
CN(CCS(C)(=O)=O)C(=O)CC1CNCCO1 | 2,609 |
O=C(Nc1ccc(C2CC2)nn1)N(CCO)C1CCSCC1 | 2,610 |
CCC(=O)N1CCc2ccc(NC(=O)c3cncs3)cc21 | 2,611 |
CCC1CCCCN1C(=O)NCCOc1ccc2c(c1)CCC2 | 2,612 |
COc1ccccc1CN1CCC2(CC1)c1ccccc1[C@@H](NC(=O)Cc1cccs1)[C@@H]2OC | 2,613 |
N#Cc1cccc(S(=O)(=O)N2CCCC2C2OCCO2)c1Cl | 2,614 |
CC(=O)N1CCC(CNC(=O)c2cccc3ccsc23)CC1 | 2,615 |
CN(C)c1nccc(NC(=O)Cc2c[nH]c3ccccc23)n1 | 2,616 |
COCCO[C@H]1C(=O)N(C2CCN(Cc3ccc(O)cc3)CC2)[C@H]1c1ccncc1 | 2,617 |
COc1ccc(C(C)NC(=O)CCc2nnc3ccc(-c4ccc(C)cc4)nn23)cc1OC | 2,618 |
O=C(O)C(=O)c1cnc2cnccn12 | 2,619 |
CNc1cc(SC(C)CCO)nc(C)n1 | 2,620 |
CC1(O)CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 | 2,621 |
Cn1c(SCC(=O)NC2CC3CCC2(C)C3(C)C)nnc1-c1ccco1 | 2,622 |
CSCC(C)CNCc1ccccn1 | 2,623 |
O=C(NC1CCN(C2CC2)C1)c1occc1-c1ccccc1 | 2,624 |
CCCCCOc1ccc(C2/C(=C(\O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC | 2,625 |
COc1ccccc1/C=C/c1nc2ccccc2n1C(C)c1ccccc1 | 2,626 |
C=CCNCC(C)Sc1ccccc1OC | 2,627 |
O=[N+]([O-])c1ccc2c(c1)CN(S(=O)(=O)C1CC1)CC2 | 2,628 |
O=C(CCl)c1c(Br)ccc(O)c1C(F)(F)F | 2,629 |
O=C(CCc1cc2ccccc2[nH]c1=O)NCC(=O)NCc1ccc(Cl)cc1 | 2,630 |
CC(C(=O)NC1CCCN(C(=O)N2CCCCCC2)C1)N1C(=O)c2ccccc2C1=O | 2,631 |
NCc1cccc(-c2cccc3c2CCNC3)c1 | 2,632 |
Cn1ncc2c(NCC(=O)N3CCCC3)ncnc21 | 2,633 |
CNCc1cnc(-n2ccc(C(F)(F)F)n2)nc1 | 2,634 |
Cc1cn2nnc(C(=O)N3CCCCCCCC3)c2c(=O)[nH]1 | 2,635 |
Fc1ccc(/N=C/c2nn[nH]c2-c2ccccc2)cc1 | 2,636 |
CCCNc1cc(N2CCCC(CO)C2)ncn1 | 2,637 |
Cc1cccc(C)c1CNCCC1=CCCCC1 | 2,638 |
COc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NC4CCCCC4)CC3)s2)cc1 | 2,639 |
N#Cc1ccncc1Oc1cccc(Cl)c1 | 2,640 |
CC(C)C[C@H](N)C(=O)Nc1ccc2c(c1)oc(=O)n2C | 2,641 |
CC(C)C(NCc1cncs1)c1cccs1 | 2,642 |
CC1CCc2c(sc(NC(=O)Cn3nc(C(F)(F)F)c4c3CCCCC4)c2C#N)C1 | 2,643 |
CCOc1ccc(CC(CNC(=O)C2(N)CCCCC2)C(=O)OC)cc1 | 2,644 |
CNCc1ccc(C(=O)Nc2cc(-c3ccccc3)ccc2[N+](=O)[O-])cc1 | 2,645 |
CCOC(=O)CCNc1ncc(C)cc1[N+](=O)[O-] | 2,646 |
CCC1(C(=O)N2CCN(C(C)C(=O)NC3CCCC3)CC2)CCCCC1 | 2,647 |
Cc1noc(C2CN(C(=O)c3cc(C)oc3C)CCCN2CC(C)C)n1 | 2,648 |
C=C(C)CN1C(=O)COc2cc(NC(=O)CCC(=O)OC)ccc21 | 2,649 |
Nc1ccccc1Oc1cccc(F)c1[N+](=O)[O-] | 2,650 |
COc1c(O)ncc(C(F)F)c1OC(F)(F)F | 2,651 |
CCC(=O)NC(C)c1cc(F)ccc1N1CCN(CC)CC1 | 2,652 |
COc1cc(C(=O)NC(CC(C)C)c2ccccc2)cc(OC)c1OC | 2,653 |
CCC(C)C(=O)N1Cc2ccccc2CC1C(=O)NC1CCc2cn[nH]c2C1 | 2,654 |
CC(=O)c1c(C)nn([C@@H]2c3ccccc3C3(CCNCC3)[C@H]2O)c1C | 2,655 |
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C2CCCCC2)cc1 | 2,656 |
CN(C)c1ccc(CNC(=O)c2ccc(CN3CC(=O)N4CSCC4C3=O)cc2)cc1 | 2,657 |
COc1ccc(/N=C2\N=C(O)S\C2=C\c2ccc3c(c2)n(C)c(=O)n3C)cc1 | 2,658 |
O=C(N1CCc2c(cnn2-c2ccccc2)C1)C1(n2cnnn2)CCOCC1 | 2,659 |
COC(=O)C1CC12CCN(C(=O)c1cccc3[nH]c(CO)nc13)CC2 | 2,660 |
NS(=O)(=O)c1ccc(CCNC(=O)Cc2csc(-c3ccccn3)n2)cc1 | 2,661 |
CCN(CC)CCOC(=O)Cc1ccc(N)cc1 | 2,662 |
COCc1cccc(NC(=O)c2cc(F)c(Cl)cc2Cl)c1 | 2,663 |
CCc1cccc2c(C3CCN(C(=O)c4cn(CC)nn4)CC3)c[nH]c12 | 2,664 |
Cc1cc(C)c(NC(=O)c2ccccc2I)c(Cl)c1 | 2,665 |
COc1ccc(S(=O)(=O)NC(C)C#N)cc1 | 2,666 |
CCN(C(C)=O)C1(C(=O)O)CCCCC1 | 2,667 |
CCc1cc(OC)c(OC)c(C(F)(F)F)c1 | 2,668 |
CC1CCC(C)N1CC(=O)NC1CCCc2[nH]c(=O)ccc21 | 2,669 |
CNc1ccncc1C(=O)NCC1CCOCC1 | 2,670 |
Cc1ccccc1N(C)CCCNC1CCCC1 | 2,671 |
Cn1ncc(Cl)c1CN1CCOC(c2ccsc2)C1 | 2,672 |
CCOC(=O)C1CCCN(C(=O)Nc2ccno2)C1 | 2,673 |
CCCOc1ccc(C(=O)NC2CCCN(c3cnccn3)C2)cc1 | 2,674 |
COCC1CN(C(=O)Nc2ccccc2-c2nccs2)C1 | 2,675 |
Cn1cc(NCC2CCCCC2)cn1 | 2,676 |
CC(NS(=O)(=O)c1cccs1)C(=O)NCCC1=CCCCC1 | 2,677 |
O=C(N/N=C1\C(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccccc21)c1ccccc1 | 2,678 |
COCc1nc(N)cc(N2CCSCC2C)n1 | 2,679 |
COCC(C)OCC(=O)Nc1ccccc1C#N | 2,680 |
Cc1cncc(C(=O)Nc2ccc(C)cc2N)c1 | 2,681 |
CCCn1ccnc1CNCCc1nc(C)cs1 | 2,682 |
CC1(C)OCCC1(N)C#N | 2,683 |
CCN1CCCN(C(=O)c2ccc(C(=O)O)cc2)CC1=O | 2,684 |
O=C1NC(=O)N2CCN(CC3CCN(C(=O)c4ccccc4)C3)CC12 | 2,685 |
C=CCN(CC=C)c1ccc(Br)cc1Cl | 2,686 |
CCOc1ccc(NC(=O)CCC(=O)c2ccc(CC)cc2)cc1OCC | 2,687 |
Cc1ccc(S(=O)(=O)c2cc3cc(Br)cc(Br)c3nc2N)cc1 | 2,688 |
CCN(C(=O)C(=O)NC(C)(C)CO)c1cccc(C)c1 | 2,689 |
CC(C)C(CCN(CC1CCOC(C)(C)C1)C(=O)c1ccco1)c1ccco1 | 2,690 |
CCN(Cc1cnc(C)s1)C1CCNC1 | 2,691 |
Cn1c(NCCN2CCCC2)nc2ccccc21 | 2,692 |
CCOC(=O)Cc1csc(NC(=O)CS(=O)CCOc2cccc(C)c2)n1 | 2,693 |
COc1ccccc1C=NNc1ncc(Cl)cc1Cl | 2,694 |
CCOc1ccc(C2C(c3ccc(OCC(C)C)c(OC)c3)=C(O)C(=O)N2c2cccc(C(C)=O)c2)cc1 | 2,695 |
CN(CC(=O)O)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 2,696 |
Cc1noc(C)c1CC(=O)N1CCCC2(C1)C(=O)N(C)c1ccccc12 | 2,697 |
CC1CCCC(C)C1NCc1nnnn1-c1ccccc1 | 2,698 |
COCCN(CCN)c1ncnc2sc(C)cc12 | 2,699 |
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