smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CC(=CCCCl)c1ccc2c(c1)OCCO2 | 10,600 |
COC(=O)c1ccc(NC(=O)CN(Cc2cccc(C)c2)C(C)=O)cc1 | 10,601 |
O=C(c1c[nH]nc1-c1ccc(Cl)cc1)N1CCC(C2CC2)C1 | 10,602 |
CCC1CCCC(NC(=O)NC2CCOC(C3CC3)C2)C1 | 10,603 |
CCCCCC(C)N1CC(C#N)CC1=O | 10,604 |
Cc1cc(F)cc(S(=O)(=O)Nc2cc(C)cc(C)n2)c1 | 10,605 |
CCN1CCC(NC(=O)c2cn[nH]c2-c2ccn(C)n2)CC1 | 10,606 |
O=C(Nc1cccc(C(F)(F)F)c1)C1CCCN1S(=O)(=O)c1ccccc1Cl | 10,607 |
CC(C)[C@H](N)C(=O)Nc1c(F)cccc1F | 10,608 |
NC(=O)C1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)CC1 | 10,609 |
F[B-](F)(F)C1COC1 | 10,610 |
Cc1cc(F)cc(C=CCCNC(C)(C)C)c1 | 10,611 |
CCc1cc(F)cc(C(F)F)c1OC | 10,612 |
CC(NC(=O)N1CCSCC1)C1=CCN(C)CC1 | 10,613 |
CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)NC2C3CC4CC(C3)CC2C4)c1 | 10,614 |
Cc1cc(C)n(CCCC(=O)N2CCCC(C(=O)c3cnn(-c4ccccc4)c3N)C2)n1 | 10,615 |
COc1ccc(C2=NOC3(CC(=O)N(c4ccc5ccccc5c4)C3=O)C2)c(OC)c1 | 10,616 |
CCOC(=O)c1csc2ncnc(Nc3cc(OC)ccc3OC)c12 | 10,617 |
O=C(CN1C(=O)CNC1=O)N1CC[C@@H](O)C1 | 10,618 |
CC1CCN(CC2CCCCCN2C(=O)c2cccc(F)c2)CC1 | 10,619 |
CCC(NCCOC)(C(N)=O)c1ccc(F)cc1 | 10,620 |
C=CCN1CC(C2CCCCC2)NCC1(C)C | 10,621 |
CC(C)Oc1ccc(C(=O)NCCCc2cc3ccccc3o2)cc1 | 10,622 |
CNc1ccc(C(=O)NC2CCN(C)C(=O)C2)nc1 | 10,623 |
CCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)CCN1CCCCO1 | 10,624 |
Cc1ccc(NC(=O)NC(C)C)cc1I | 10,625 |
CC(O)CC1COCCN1C(=O)NCC#Cc1ccccc1 | 10,626 |
COC(=O)C(C)CN(C)C(=O)c1cc2ccccc2oc1=O | 10,627 |
Cn1c(=O)n(C)c2cc(CNC3CCC(=O)N(CC4CC4)CC3)ccc21 | 10,628 |
NS(=O)(=O)c1cc(C(F)F)c([N+](=O)[O-])c(OC(F)(F)F)n1 | 10,629 |
Cc1nnsc1CC1(C#N)CC1(C)C | 10,630 |
CCC(C)OCc1cc(N)cc(F)c1 | 10,631 |
COc1cc(OC)c(C2C(c3ccc(F)cc3)=C(O)C(=O)N2c2cc(Cl)ccc2C)cc1OC | 10,632 |
CC(C)(C)n1ncc(C#N)c1I | 10,633 |
CCSc1nnc(-c2sc3cc(C(F)(F)F)cnc3c2-c2cccs2)n1C | 10,634 |
Cc1ncc(C(=O)N2CCCC(c3nc4c(C)cccc4[nH]3)C2)s1 | 10,635 |
CNC(C)CNC(=O)c1nccnc1C(=O)NCc1ccc(F)cc1 | 10,636 |
CC(=O)N1CCc2nc(C3CCCCN3C(=O)c3cc(C4CC4)nn3C)nc(O)c2C1 | 10,637 |
C=CCC(CC)NC(=O)NC(C)CSC | 10,638 |
Cc1ccc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(c3ccc4cn[nH]c4c3)C2=O)cc1 | 10,639 |
CC1CC(C(=O)O)CN(C(=O)c2c[nH]c3ncccc23)C1 | 10,640 |
COCCNCc1nccn1Cc1cncn1C | 10,641 |
Fc1cc(F)c(Br)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1 | 10,642 |
O=C(NCC(CO)Cc1ccco1)Nc1ccc2c(c1)OC(F)(F)O2 | 10,643 |
CC1(C)CC2CC(C)(CN2C(=O)COc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C1 | 10,644 |
COc1ccc(CNC(=O)CNC(=O)c2c(F)cccc2Cl)cc1OC | 10,645 |
CNCCN(Cc1cnc(Cl)s1)CC(F)(F)F | 10,646 |
CCO[C@@H]1CCC[C@@H]1S(=O)(=O)N1CC(N2CCCC2)CC1C | 10,647 |
COc1ccccc1CNc1cnc(C)c(C)n1 | 10,648 |
CN1CC(=O)N(CCC(C)(C)O)C1=O | 10,649 |
Cc1cc(C)c2cc(C(=O)N3CCC[C@@H](CO)[C@H]3CO)[nH]c2c1 | 10,650 |
CNC(Cc1cccc(Br)c1)c1ccncc1C | 10,651 |
CCOc1ccc(C2C(c3cc(Cl)c(OC)c(OC)c3)=C(O)C(=O)N2c2ccccc2C#N)cc1OCC | 10,652 |
CC(=O)N1CCN(Cc2cccc(NC(=O)c3ccsc3)c2)CC1 | 10,653 |
CN(CCO)S(=O)(=O)c1cccc(C#CCO)c1 | 10,654 |
N#CCc1ccc(OC(F)F)c(CBr)c1Cl | 10,655 |
O=c1[nH]c2ccc([N+](=O)[O-])cc2c(-c2ccccc2)c1SCCO | 10,656 |
Cc1cc(NC(C)C(C)CO)c(C(=O)O)cn1 | 10,657 |
Fc1c(Cl)cccc1CN(Cc1cccnc1)CC1CCNC1 | 10,658 |
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)Nc1nnc[nH]1 | 10,659 |
NC(=O)c1ccccc1NC(=O)CCC(=O)c1cccnc1 | 10,660 |
COc1ccc(-c2oc3ncn4nc(COc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1 | 10,661 |
CC1(C(=O)c2ccc(F)c(Cl)c2)CCCS1 | 10,662 |
O=C(Nc1cccc2ncccc12)c1ccccc1N1CCOCC1 | 10,663 |
CC(=O)CSc1ccc2c(c1)CCC2 | 10,664 |
CCC(CNC(=O)c1ccc2c(c1)CCC(=O)N2C)(C(=O)O)c1ccccc1 | 10,665 |
CCn1cc(NC(=O)Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)c(C(=O)NC2CCCC2)n1 | 10,666 |
COCCc1nc(COC)n(-c2ccc(Cl)cc2)n1 | 10,667 |
Cc1ccc(-n2ncc(CO)c2C(C)C)cc1Cl | 10,668 |
CNC(=S)N1CCN(C/C=C/c2ccccc2)CC1 | 10,669 |
CN1CCOC(CNCc2cnco2)C1 | 10,670 |
CC(C)(CCO)NC(=O)c1ccc(CCN)cc1 | 10,671 |
CC1CC1(C)Nc1nc(N)ncc1Cl | 10,672 |
CCO[C@@H]1CCC[C@@H]1S(=O)(=O)NC1CCc2ccccc2OC1 | 10,673 |
CCS(=O)(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1 | 10,674 |
CC(CC1(O)CCC1)NC(=O)[C@@H]1CCN(C)[C@H](C)C1 | 10,675 |
CC(C)C[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)O | 10,676 |
CCC1CN(Cc2cc(CN)no2)CCN1C | 10,677 |
COc1ccc(N)cc1N=S(C)(C)=O | 10,678 |
CC(C)(C)OC(=O)NC(CN)c1cnc2ccccn12 | 10,679 |
Cc1nc(S(=O)(=O)NCCC(=O)N2CCN(CC3CCOC3)CC2)cn1C | 10,680 |
NCCC(F)Cc1ccncc1 | 10,681 |
Cc1cc(C)c(C(=O)N2CCOC(CN3CCOCC3)C2)c(=O)[nH]1 | 10,682 |
CC(C)CNCCCCc1ccc2c(c1)COC2 | 10,683 |
CCc1ccccc1OCC(=O)NCC1(C(=O)O)CC1 | 10,684 |
CCN(C)C(=O)CN1CCC(C(=O)NC)CC1 | 10,685 |
Cc1cc(NCC(=O)NCC2CCCO2)no1 | 10,686 |
O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCc2ccccc2C1 | 10,687 |
CCc1cc2c(NC3CC4CCC(C3)N4C)nc(C)nc2s1 | 10,688 |
COC(=O)C(N)COc1ccc(F)c(F)c1 | 10,689 |
CCONC(=O)c1c[nH]c(C#N)c1 | 10,690 |
CCOC(=O)c1c(CSc2ccccn2)n(C)c2cc(Br)c(O)cc12 | 10,691 |
CC(C)c1nccn1-c1cncc(C2CCCN2C(=O)Cc2c[nH]c3ccccc23)n1 | 10,692 |
CCCC(C)(C)N1CC(=O)NC(=O)C1 | 10,693 |
O=C(CNc1ccccc1)Nc1ccc(Oc2ccccc2Cl)cc1 | 10,694 |
CCCCOc1ccccc1C1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)CC(c1ccc(OC)c(OC)c1)C2 | 10,695 |
Cc1cnc(NC(=O)c2scnc2C(C)(C)C)c(Br)c1 | 10,696 |
CC(C)(C)C(=O)N1CCCC(C(=O)NC2CCCCC23CCC3)C1 | 10,697 |
Cc1noc(C)c1CNC(=O)C1CCCN1 | 10,698 |
COc1cccc(NCC(=O)Nc2c(C(C)C)cccc2C(C)C)c1 | 10,699 |
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