smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CN1CCCCCOc2ccc(C(=O)NCC(C)(C)c3ccc(F)cc3)cc2Cc2cccc(c2)C1 | 9,600 |
CN(C)C(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCCC2 | 9,601 |
O=C(O)C1COCCN1S(=O)(=O)c1c(F)cc(F)cc1F | 9,602 |
CC(NCC1COCCO1)c1ccc(Br)cc1 | 9,603 |
CCNc1ncc(Br)c(NCCn2ccnn2)n1 | 9,604 |
CCn1ncc(Br)c1C(=O)Nc1ccncc1 | 9,605 |
CC[C@H](C)[C@@H](NC(=O)CCc1c(C)c2ccc(O)c(C)c2oc1=O)C(=O)O | 9,606 |
NNC(c1ccns1)C1CCCO1 | 9,607 |
O=C(CCC1CCCO1)NCC1(CO)CC1 | 9,608 |
CSCCCCNC(=O)c1ccc(C#N)cc1 | 9,609 |
CCOc1cccc(C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)C2c2c(C)[nH]c3ccccc23)c1 | 9,610 |
O=C(C(Cl)Cc1ccccc1)N1CCCC1 | 9,611 |
CC(C)c1ccc(C(=O)NCC2(C(=O)O)CC2)cc1[N+](=O)[O-] | 9,612 |
CCC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1 | 9,613 |
Cc1ccc(O)c(NC(=O)[C@@H]2CCCNC2)c1 | 9,614 |
COCCN(CCOC)C(=O)NCCOc1ccccc1 | 9,615 |
CCC1CCCN1C(C)CCNC | 9,616 |
C=CCOC(=O)c1sc(NC(=O)COCC(C)(C)N2C(=O)c3ccccc3C2=O)nc1C | 9,617 |
Cn1nccc1C1(O)CN(C(=O)CCOc2ccccc2F)C1 | 9,618 |
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(OC)cc3)C2c2cccc(OC(C)C)c2)c1 | 9,619 |
Nc1ccc(N(C(=S)N2CCN(c3ccccc3F)CC2)c2ccccc2)cc1 | 9,620 |
Cc1ccc(S(=O)(=O)N(C)CCN2CCCC2)cc1Cl | 9,621 |
C=CCCCS(=O)(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1 | 9,622 |
Cc1oc(C)c(C(=O)NCc2cccnc2N(C)C)c1C | 9,623 |
CCOCC(=O)OCC(=O)Nc1cc(OC)c([N+](=O)[O-])cc1C | 9,624 |
Cc1cccc(Br)c1C(=O)NC[C@@H](C)O | 9,625 |
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2cc(Cl)ccc2C)C1c1ccccc1 | 9,626 |
COc1cc(C(F)(F)F)cc(C#N)c1SC | 9,627 |
Cc1ccc(NC(=O)CN(C)C(=O)CNc2cc([N+](=O)[O-])ccc2Nc2ccccc2)cc1 | 9,628 |
NC(=O)c1cccc(N)c1N1CCOCC1CO | 9,629 |
COC(=O)c1c(I)cc(C#N)cc1OC(F)(F)F | 9,630 |
CCc1ccc(NC(=O)CSc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)cc1 | 9,631 |
CCCCCCCCCC(=O)Nc1ccccc1C(=O)OCC | 9,632 |
O=C1Nc2ccc(F)cc2C1CC(=O)N1CCCC1c1ncon1 | 9,633 |
CCOCC(C)NC(=O)c1nnc(N)s1 | 9,634 |
CN(C)C(=O)NCc1ccc(F)c(C(=O)O)c1 | 9,635 |
FC(F)(F)c1cc(Cl)cc(-c2ccccc2C(F)(F)F)n1 | 9,636 |
O=C(CC1CCS(=O)(=O)C1)N1CCC=Cc2ccccc21 | 9,637 |
CCCCOCCNc1c(F)cc(N)cc1F | 9,638 |
CC(=O)C(Br)c1cccc(Cl)c1[N+](=O)[O-] | 9,639 |
COc1ccc(CCNC(=O)c2cccc(C(=O)NCCC(C)C)n2)cc1OC | 9,640 |
O=C(Cc1ccncc1)N1C[C@@H](CF)[C@H](c2nc(-c3ccccc3)n[nH]2)C1 | 9,641 |
Cc1oc(CN)cc1CN(C)C(C)C(C)C | 9,642 |
COc1ccc(C(=O)COC(=O)c2cc(C(=O)OCC(=O)c3ccc(OC)cc3)cc([N+](=O)[O-])c2)cc1 | 9,643 |
CCCCc1ccc(NC(=O)N2CCN3CCC2C3)cc1 | 9,644 |
Cc1noc(C)c1S(=O)(=O)NC1(C(=O)O)CCC1 | 9,645 |
CC(CCC(=O)NN)Oc1ccc(F)c(Br)c1 | 9,646 |
CC1(N)CCCCC1C(=O)Nc1ccc2c(c1F)CCNC2 | 9,647 |
CC(C)(C)C(C)(C)CNC(N)=S | 9,648 |
CCOc1ccc(N2C(=O)CC(Sc3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)cc1 | 9,649 |
CSCCC(NC(=O)NCCC(=O)c1ccc(C)cc1)C(=O)O | 9,650 |
O=C(NC1CCCC1)c1cn(C[C@@H]2CCCN2C(=O)CC2CCCCC2)nn1 | 9,651 |
COc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)c(OC)c1OC | 9,652 |
Cc1nc(CCC(Cl)C2CC2)cs1 | 9,653 |
CC(C)COc1ccc(C2=C(O)C(=O)N(c3ccc(Cl)cc3)C2c2ccc([N+](=O)[O-])cc2)cc1 | 9,654 |
COCCOCC(=O)Nc1ccccc1NC(=O)c1cccc(OC(C)=O)c1 | 9,655 |
O=C(Cc1cn2ccsc2n1)NOCc1ccccc1 | 9,656 |
CCC(C)(OC)C(=O)Nc1cc(CO)cc(CO)c1 | 9,657 |
CC1NCCCC1C(=O)NC(c1ccccc1)c1ccccc1 | 9,658 |
CCOC(=O)NC(=O)CSc1nnc(SCC(=O)N(CC)CC)s1 | 9,659 |
CC(CC(O)Cc1c(F)cccc1F)C(C)(C)C | 9,660 |
COc1ccc(CC(=O)Nc2cccc(C)n2)cc1OC | 9,661 |
Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc(C)c(Cl)c3)CC2)c(C)c1 | 9,662 |
Cc1occc1CN(C)S(=O)(=O)CC1CCCN1 | 9,663 |
Cc1ccc(S(C)(=O)=O)cc1NCC1CCC1 | 9,664 |
Cc1cccc(S(=O)(=O)Nc2ccc(Oc3c(C)cccc3C)nc2)c1 | 9,665 |
COc1c(C)cnc(Cn2c(N3CCCC3)nc(C)cc2=O)c1C | 9,666 |
O=C(NC1CCCS(=O)(=O)C1)c1cccnc1 | 9,667 |
CC1(C)COC(c2cccc(Cl)c2)CN1C(=O)c1ccncc1 | 9,668 |
CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc5c(c4)OCCN5C)CC3)cc2)n(-c2ccc(F)cc2)n1 | 9,669 |
COCCCN1C(=O)C(O)=C(C(=O)c2cc(F)ccc2OC)C1c1cccnc1 | 9,670 |
Cc1cc(CNC(=O)C2(C#N)CCCCC2)on1 | 9,671 |
COc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 | 9,672 |
Cc1cncc(CNC(=O)N2CCC(n3cc(Cl)cn3)C2)c1 | 9,673 |
CC(NC(=O)CN1CCCC1Cn1cccn1)c1cccs1 | 9,674 |
CCNc1c(C)nn(C)c1C | 9,675 |
Cc1cc(N2CCC([C@@H]3CC[C@H](C(=O)N(C)C)O3)CC2)nc(C2CC2)n1 | 9,676 |
COc1ccc(COC(=O)C(C)CN)cc1 | 9,677 |
CN(CC(=O)Nc1ccc2c(c1)OCCCO2)S(=O)(=O)c1ccc(F)cc1 | 9,678 |
CC(C)C(=O)NCc1ccsc1Br | 9,679 |
N#CCc1c(CO)ccc(Cl)c1C#N | 9,680 |
CCOC(=O)CNc1ncnc2cc(N)ccc12 | 9,681 |
Cc1sc(C(=O)NN)cc1Cn1ccsc1=O | 9,682 |
CCc1cc(C(=O)N2CCC(c3nnc[nH]3)CC2)no1 | 9,683 |
CC1CCC(N)(CCOC(C)C)CC1 | 9,684 |
COc1ccc(CCC(=O)NCCn2ncc3c(NCc4ccco4)ncnc32)cc1 | 9,685 |
COCc1cccc(NC(C)C(C)C)c1 | 9,686 |
CCC(C)(C)COC(=O)c1csc(COC)n1 | 9,687 |
OCc1ccc(OC(F)(F)F)cn1 | 9,688 |
O=C(O)Cc1c(C(F)F)cnc(Cl)c1Br | 9,689 |
Cc1ccc(S(=O)(=O)Nc2ccc(NC(C)(C)C)nc2)cc1C | 9,690 |
CC(C)c1cc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c2ccccc2n1 | 9,691 |
Nc1ccc(N2CCCCC2)c(NC(=O)c2ccccc2)c1 | 9,692 |
COCCNCC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 | 9,693 |
Cn1ncnc1NCc1ccc(OC(F)(F)F)cc1 | 9,694 |
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(C1CC1)C1CC1 | 9,695 |
NC(=O)C1CCN(Cc2cn(-c3ccc(Cl)c(Cl)c3)nn2)C1 | 9,696 |
COc1cc2cc(CN(Cc3cccnc3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1OC | 9,697 |
CCC(C)N(CC)Cc1sccc1C#CCO | 9,698 |
O=C(Nc1nc2cc(Br)c(F)cc2[nH]1)C1(CO)CCC1 | 9,699 |
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