smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCCCCNC(=S)Nc1ccc(N(CC)CC)cc1 | 6,600 |
COC(=O)c1ccccc1Nc1cc(C(=O)Nc2cccc(C)c2)ccn1 | 6,601 |
O=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1Cc1ccccc1Cl | 6,602 |
CC(C)N(C(C)C)S(=O)(=O)c1ccc(N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)nc1 | 6,603 |
CC(C)n1cc(C(=O)NC(Cc2ccccn2)[C@H]2C[C@@H](O)C2)cn1 | 6,604 |
COc1ccccc1C(=O)N1N=C(C)CC1(O)c1ccc(Cl)cc1 | 6,605 |
Cc1nn(C)c(CCC(O)C(C)(C)C)c1Br | 6,606 |
CCN(CC)C(=O)c1cc(N(C)CCc2ccncc2)ccn1 | 6,607 |
CC(=O)N1CCN(C(=O)c2cc(=O)[nH]c3ccc(F)cc23)CC1 | 6,608 |
CCn1c(NC(=O)c2cnccn2)nc2ccccc21 | 6,609 |
CCC(CNCC(C)C)Cc1cccc(F)c1 | 6,610 |
C[C@@H](NC(=O)c1ccnn1CC(F)F)c1ccncc1 | 6,611 |
CCn1nc(CNC(=O)C2CCN(C(C)C)CC2)c2ccccc21 | 6,612 |
Cn1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)N1CCC(CC(=O)O)C1 | 6,613 |
Cc1cc2ncc(NC(=O)NCc3ccc(F)cc3)cn2n1 | 6,614 |
CC(C)N(C)S(=O)(=O)Nc1nn(C)cc1CN | 6,615 |
NC1(CNC(=O)COc2cccc(Cl)c2)CCCCC1 | 6,616 |
O=[N+]([O-])c1c(I)ccc(I)c1F | 6,617 |
N#Cc1ccc(Nc2ncnc(Cl)c2C=O)cc1 | 6,618 |
Cc1ccc2c(c1)CN(C(=O)C(C)(O)Cc1ccccc1)CC2 | 6,619 |
CCc1ncnc(OC(C)C)c1N | 6,620 |
CC(C)C(=O)N1CCc2ccc(NS(=O)(=O)c3ccccc3F)cc2C1 | 6,621 |
O=C(NCCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1cccc(S(=O)(=O)O)c1 | 6,622 |
COc1cccc2c1CCC(NCc1ccc(C)s1)C2 | 6,623 |
CCNC1CCN(C(COC)C(C)C)CC1 | 6,624 |
COc1c(F)cc(NC(=O)C2(CO)CCC2)cc1F | 6,625 |
COCC(C)C(O)C(F)F | 6,626 |
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)C1c1ccc(OC)cc1 | 6,627 |
Cc1ccccc1S(=O)(=O)c1c(OCC(C)C)nc(C)c(-c2ccccc2)c1C | 6,628 |
CCCOc1ccc(C2C(c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2c2ccccc2C(C)=O)cc1OC | 6,629 |
Cc1cc(CNC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)cc(Cl)n1 | 6,630 |
Cc1c(C(=O)NS(=O)(=O)c2ccccc2Cl)[nH]c2ccccc12 | 6,631 |
Cc1cnccc1CNC(=O)N(C)Cc1cc(Cl)cn1C | 6,632 |
CCOCn1nc(C)c(CC(=O)NCCn2cccn2)c1C | 6,633 |
NC(=O)C1(CNc2ncccc2Br)CCOCC1 | 6,634 |
NC1(C2CCCCCC2)CCSCC1 | 6,635 |
CCCNC(=O)c1cccc(CNC(=O)CCc2ccccc2N)c1 | 6,636 |
CCCn1cc(NC(=O)c2oc3ccc(F)cc3c2C)ccc1=O | 6,637 |
CN(C)c1nc(N)n(C2CCCCC2)n1 | 6,638 |
O=C(c1cc(-c2cccs2)n[nH]1)N1CCC(CO)(C(F)(F)F)C1 | 6,639 |
CC(C)CNC1(C#N)CCN(C)C1 | 6,640 |
COc1cc(C=O)c(OC(F)(F)F)cn1 | 6,641 |
COc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(C)=O)cc1OC | 6,642 |
CCCN(C1CC1)S(=O)(=O)Cc1ccc(N)cc1 | 6,643 |
CCc1nnc(SCc2ccc(C(=O)OC(C)C)o2)n1/N=C\c1cccc(OCc2ccc(Cl)cc2)c1 | 6,644 |
N#Cc1cccc(CC(=O)O)c1O | 6,645 |
O=S(=O)(CCc1ccccc1)NCCc1ccc2[nH]cnc2c1 | 6,646 |
COc1ccc(OC)c(C2C(c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2ccc(F)c(F)c2F)c1 | 6,647 |
Cc1cnn(CC(N)c2ccsn2)c1 | 6,648 |
CCC(C)OC(=O)CSc1nc2scc(-c3ccc(C)cc3)c2c(=O)[nH]1 | 6,649 |
NCC(c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl | 6,650 |
CCN1CCN(CCOc2ccccc2CN(C)Cc2sccc2C)CC1 | 6,651 |
COCCCN1C(C)CN(C(=O)CCCc2ccc(C)c(C)c2)CC1C | 6,652 |
COc1ccc(CCNC(=O)C2(NC(=O)NCc3ccccc3)CCCC2)cc1 | 6,653 |
CCN(C)CCNCc1ccc[nH]1 | 6,654 |
O=C(Nc1ccc(Cl)cc1)c1c(-c2ccccc2)cc2ccccn12 | 6,655 |
CNc1ncc(C)c(NCCC(C)S(C)=O)n1 | 6,656 |
CCc1nc(Br)cc(N2CCCC(CC)CC2)n1 | 6,657 |
CC(C)(C#N)c1ccc(C(=O)N2CC(O)(c3ccccc3)C2)cc1 | 6,658 |
COc1cc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2ccc(OCC(=O)O)cc2)cc(OC)c1OC | 6,659 |
Clc1ccc(-n2cc(CNC3CCC4CC43)nn2)cc1Cl | 6,660 |
CCC1CCCC2(CC(=O)C=CO2)C1 | 6,661 |
CCCNC(C)Cc1ccc(OC)c(OC)c1 | 6,662 |
CCCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12 | 6,663 |
Cc1cc(C(F)F)nc(Cl)c1C(=O)O | 6,664 |
Cc1ccc(C(N)C(=O)NC2CCN(C3CC3)C2)cc1 | 6,665 |
CCOC(=O)C1CCCN(CC(=O)Nc2ccc3ncsc3c2)C1 | 6,666 |
Cc1cc(N2CCN(C(=O)[C@H]3C[C@H](F)CN3)CC2)nc(C(C)C)n1 | 6,667 |
COc1cc(C2=NCCN2C)cc(Br)c1OC | 6,668 |
CN(C)Cc1csc(Nc2cc(-c3ccccc3)ncn2)n1 | 6,669 |
CCOc1ccc(NC(=O)NCCN2CCCC2)cc1 | 6,670 |
O=C(NCc1ccccn1)C(=O)Nc1ccc(N2CCCC2)cc1 | 6,671 |
NC(=O)NC(=O)CCN1CCNCC1c1ccccc1Cl | 6,672 |
COCC(=O)N1CCCC1c1nc(C)cc(Oc2ccccc2C)n1 | 6,673 |
CCC(NC(C)C(=O)NC(C)(C)C)c1cccc(Cl)c1 | 6,674 |
CCC(O)CCNc1nc(Br)cn2ccnc12 | 6,675 |
O=C(c1cc(Cl)ccc1Cl)N1CCOC(CO)C1 | 6,676 |
N#Cc1cc(F)cnc1[N+](=O)[O-] | 6,677 |
COc1ccccc1C(=O)NNC(=O)c1ccco1 | 6,678 |
CCC(=O)Oc1ccccc1-c1ccc(=O)n(CC(=O)Nc2c(CC)cccc2CC)n1 | 6,679 |
CNCCN(C)C1CCCSC1C | 6,680 |
COC(=O)Cc1cc([N+](=O)[O-])c(Br)cc1C#N | 6,681 |
CCC(C)C(N)C(=O)N1CCN(CC(=O)N2CCCCC2C)CC1 | 6,682 |
O=Cc1ccc([N+](=O)[O-])c(C(F)F)c1I | 6,683 |
NC1CCCCCCC1CO | 6,684 |
CC(C)(C)C(N)Cc1nc2cc(F)ccc2s1 | 6,685 |
CN(c1ccccc1)c1nc(NC2CCCC2)cc(-c2ccccc2)n1 | 6,686 |
CCOC(=O)c1c([N+](=O)[O-])ccc(OCC)c1O | 6,687 |
CC(C)(C)n1c(-c2ccccc2)csc1=NCc1ccncc1 | 6,688 |
O=C(C1COc2ccccc2O1)N1CCC(CN2CCOCC2)C1 | 6,689 |
CNCc1cc2ccccc2nc1SC | 6,690 |
Cc1ccc(S(=O)(=O)NCC2(O)CCCCC2)s1 | 6,691 |
CC1CCC(CNc2cnc(N3CCCC3=O)cn2)CC1 | 6,692 |
CN1C(=O)C(=Cc2ccc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)o2)C(=O)N(C)C1=O | 6,693 |
Cc1cc(C(=O)NC2CC=C(c3ccc(F)cc3)CC2)ncn1 | 6,694 |
COc1ccc(-c2sc(C(=O)O)cc2C)c(F)c1 | 6,695 |
CCOC(=O)c1cc(N)n(-c2ccncc2)n1 | 6,696 |
Cc1ccnn1-c1ccccc1NC(C)C1CCC1 | 6,697 |
Cc1ccc(NC(=O)c2cn(CC(=O)N(C)C)nn2)cc1 | 6,698 |
CCc1[nH]c(=O)c(C(=O)N2CCc3[nH]c4c(C)cccc4c3C2)cc1C | 6,699 |
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