smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)C2c2ccc(C(C)C)cc2)c1 | 4,600 |
CCOC(=O)C1=C(CN2CCCCC2)NC(=O)NC1c1ccc([N+](=O)[O-])cc1 | 4,601 |
Cc1cc(C)cc(NC(=O)Cn2c(-n3nc(C)cc3C)nc3c(c2=O)CCCC3)c1 | 4,602 |
CCOc1c(C)ccc(N=C=O)c1Cl | 4,603 |
CCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)CC)cc2)cc1 | 4,604 |
Nc1cc(Br)c(C(=O)CCl)cc1N | 4,605 |
NC(=O)c1cccc(Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)c1 | 4,606 |
CCC1CCC(N(C(=O)C2CCC3(C2)N=N3)C2CC2)CC1 | 4,607 |
COc1cccc(CN(C)C(CN)CC(N)=O)c1 | 4,608 |
FC(F)(F)c1ccc(-c2noc(CN3CCN(c4ncccn4)CC3)n2)cc1 | 4,609 |
COc1cccc(C(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)c1 | 4,610 |
O=C(C1CCc2[nH]c3ccc(F)cc3c2C1)N1CCCCCC1 | 4,611 |
Cc1cccnc1N1C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C1 | 4,612 |
CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccccc1NCC(F)(F)F)n2C | 4,613 |
CCN(CC)c1ccc(NC(=O)Cc2csc(COC)n2)cc1 | 4,614 |
COCC1(C(N)=O)CCCN1Cc1ccc(Cl)cc1F | 4,615 |
COc1ccccc1-n1cc(C(C)NC(=O)c2cnc(C(N)=O)cn2)cn1 | 4,616 |
CNCC1CC1c1cc(Br)c(Br)o1 | 4,617 |
COc1cc(C=O)c(C=O)c(CBr)c1 | 4,618 |
CN1C(=O)CCCc2cc(S(=O)(=O)Cl)ccc21 | 4,619 |
Cc1sc(COS(N)(=O)=O)cc1Br | 4,620 |
O=C(C=Cc1ccco1)Nc1cccc(CN2CCOCC2)c1 | 4,621 |
Cn1nccc1CNS(=O)(=O)c1cccc(N)c1 | 4,622 |
Cc1ccc(-c2cnoc2NS(=O)(=O)c2ccc3c(c2)CCC3)cc1 | 4,623 |
Cn1cc(-c2csc(Cn3nc4ccccn4c3=O)n2)cn1 | 4,624 |
C=CCn1nnnc1SCc1ccccc1F | 4,625 |
Cc1sc2nc(Cn3nnc(-c4cccc(C(F)(F)F)c4)n3)[nH]c(=O)c2c1C | 4,626 |
O=C1NCCCc2ccc(Br)cc21 | 4,627 |
CCCCN(C)c1nccc(N(Cc2ccccc2)c2ccccc2)n1 | 4,628 |
CCN1CCN(c2ccc(NC(=O)Cc3cccnc3)cn2)C1=O | 4,629 |
O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1 | 4,630 |
COC(=O)C1=CCC2CCC1N2C(C)C | 4,631 |
COc1cccc(OC)c1C(N)C(F)F | 4,632 |
CCN(CCO)C(=O)NCCCOc1c(C)cccc1C | 4,633 |
CCNC1(C(N)=O)CCCC1CCSC(C)(C)C | 4,634 |
N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(-c2cc3cc(Br)ccc3oc2=O)cs1 | 4,635 |
COc1ccc(CN2CCC(NC(=O)CC(c3ccsc3)n3cccc3)CC2)cc1OC | 4,636 |
CC(=Cc1cnn(C)n1)C1CCCN1 | 4,637 |
CCOc1ccc(C(=O)N2C[C@H](c3nc(-c4ccccc4)no3)[C@@H](C)C2)cc1 | 4,638 |
COc1ccc(F)cc1CS(=O)Cc1ncc(Cl)cc1Cl | 4,639 |
Cc1c(F)cccc1C(=O)N1CCC2(CCNC2)C1 | 4,640 |
O=C(COc1cncc(Br)c1)c1ccccc1Cl | 4,641 |
CCOc1cc(C=O)cc(Br)c1OC | 4,642 |
COc1cccc(NC(=O)Cn2ncc3ccc(OC)c(OC)c3c2=O)c1 | 4,643 |
OC1CCCN(c2ncnc(N3CCCC(O)C3)c2F)C1 | 4,644 |
COc1ccc(Oc2cc(C(C)(C)C)nc(SCc3ccccc3C#N)n2)cc1 | 4,645 |
CC(CCN(C)C)NC1CCS(=O)CC1 | 4,646 |
CCC(C)N(C(C)CC)S(=O)(=O)Cl | 4,647 |
NC1(C(=O)NCCc2nnc3n2CCCCC3)CCCCC1 | 4,648 |
CN1CCN(CC(Nc2ncnc3[nH]ccc23)c2ccccc2)CC1 | 4,649 |
CN1CC(NC(=O)NC2CCCCCCC2)CC1=O | 4,650 |
CC(C)C1(Nc2cnccc2N)CC1 | 4,651 |
O=C(NCc1cccc(Cl)c1)c1cc(-c2ccc(Cl)cc2)[nH]n1 | 4,652 |
COC(=O)Cc1c(Br)ccc(N)c1O | 4,653 |
CCc1ccc(C(C)C(=O)NC2(c3ncon3)CCOCC2)cc1 | 4,654 |
Cc1cc(C)n(CC(C)(C)C#N)c1 | 4,655 |
Nc1ccc(-n2cc(Cl)cn2)c(C(=O)O)c1 | 4,656 |
CC(=O)c1ccc(C(=O)NC(C)c2nc(C)c[nH]2)s1 | 4,657 |
Cc1cc(O)n2ncc(C(=O)N3CC(C)C(O)C3)c2n1 | 4,658 |
O=C(CBr)c1cc(F)c(Br)c(Cl)c1 | 4,659 |
CCC(CC)N(C)CCC1COCCN1 | 4,660 |
CCc1ccc(-c2nn(C(C)C)c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(C)cc1 | 4,661 |
CC(N)c1ccc(C(=O)N2CCOC(c3cccc(F)c3)C2)cc1 | 4,662 |
CC(C)(CC(=O)N1CCc2ccc(C(=O)O)nc2C1)C(F)(F)F | 4,663 |
Clc1nc(NCc2ccccc2)c2cc(-c3ccccc3)sc2n1 | 4,664 |
COCCCOC(CN)c1ccccc1Br | 4,665 |
CCc1cnc(C(C)Nc2ncc(Br)cc2C)s1 | 4,666 |
COc1ccc(C(O)CN2CCC(NC(=O)C3CC3)CC2)cc1F | 4,667 |
CCc1cccc(NC(=O)N2CCN(Cc3ccon3)CC2)c1 | 4,668 |
Cc1ccc(-c2c(NC(=O)CN3CCN(CCO)CC3)oc3ccccc3c2=O)cc1 | 4,669 |
Nc1ccc(C(=O)Nc2ccsc2)cn1 | 4,670 |
CCCCC1CCC(C(=O)Nc2nc3scc(-c4ccc(Cl)cc4)n3n2)CC1 | 4,671 |
Cc1ccc(C)c(NC(=O)c2ccnc(C(=O)Nc3ccccc3Cl)c2)c1 | 4,672 |
CCC1CN(c2ncc(Br)cc2C)CCN1C | 4,673 |
CC(CON)c1ccc(Br)c(Cl)c1 | 4,674 |
CC1CN(C[C@@H]2CCCO2)CC1Cl | 4,675 |
COc1cccc2c1nc(S)n2CC1CCCC1 | 4,676 |
Cc1cc(C)cc(NC(=O)Cn2ccc(CS(C)(=O)=O)n2)c1 | 4,677 |
Cc1cc(NC(=O)c2cc(O)nn2C)ccc1OC1CCOCC1 | 4,678 |
O=C(O)CN(Cc1ccc(F)cc1)C(=O)[C@@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1 | 4,679 |
OCc1nnc(OC2CCCC2)s1 | 4,680 |
Cc1ccc(CNCCCNC(=O)c2cccc(Br)c2)o1 | 4,681 |
CC(C)(CNC(=O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)NCCOc2ccccc2C(=O)N1)c1ccc(F)cc1 | 4,682 |
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 | 4,683 |
NNC(=O)c1oc2ccccc2c1CS | 4,684 |
CCCOC(=O)c1ccc(NC(=O)c2c(CC)nc3c(C)cccn23)cc1 | 4,685 |
CCC(CNC(C)C)Oc1cccc(C)c1 | 4,686 |
Cc1cc(C(=O)N(Cc2ccccc2)C(C)C(=O)O)n[nH]1 | 4,687 |
COc1ccc2c(=S)c(-c3csc(C)n3)c(C)oc2c1 | 4,688 |
O=C(Cl)c1cc(F)c(OC(F)F)cc1C(F)(F)F | 4,689 |
Nc1ccc(COc2cccc(Cl)c2F)cc1F | 4,690 |
CC(=O)NCc1ccc(-c2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1 | 4,691 |
O=C(C1=CCCCO1)c1ccccc1Cl | 4,692 |
C=CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21 | 4,693 |
Cn1nc(O)cc1C(=O)NCCC1CCCO1 | 4,694 |
N#Cc1nc(-c2cccc3ccccc23)oc1NCCN1CCOCC1 | 4,695 |
Cc1ccc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)cc1C | 4,696 |
C[C@@H]1NCCC[C@@H]1Nc1ncccn1 | 4,697 |
CC(O)C1CCN(C(=O)Nc2ccc(Cl)cc2F)CC1 | 4,698 |
COc1ccc(-c2noc(-c3cccnc3N3CCN(c4ccc(OC)cc4)CC3)n2)cc1 | 4,699 |
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