smiles stringlengths 1 975 | ID int64 0 23.1M |
|---|---|
CN(C)Cc1cccc(CNC(=O)c2cc3c(s2)CCCCC3)c1 | 8,600 |
O=C(c1cccc2ccnn12)N(CCO)Cc1nccs1 | 8,601 |
Cc1cc(C)c(NC(=O)c2cccc(C(=O)N(C)c3ccccc3)n2)c(Cl)c1 | 8,602 |
COC(=O)c1cc(Cl)c(OC(=O)c2ccc(OC)cc2)c(OC)c1 | 8,603 |
CC(c1ccccc1Br)N(C)C(=O)NCCC(=O)O | 8,604 |
Cc1noc(C)c1CCCNC(=O)c1nccn1C | 8,605 |
CCC(C)NCc1cnns1 | 8,606 |
CC1(C)CC(=O)NCCN1C(=N)N | 8,607 |
CS(=O)(=O)c1cccc(S(=O)(=O)NC(=O)C2CCC3CC3C2)c1 | 8,608 |
CCCN(CC)S(=O)(=O)c1c[nH]c(C(=O)O)c1 | 8,609 |
COc1cc(OC)cc(-c2ccc([C@@H]3OCCN[C@H]3C)cc2)c1 | 8,610 |
CCn1cncc1CSc1cc(Br)ccc1N | 8,611 |
CCC1CCN(C(=O)c2cccc(NCc3nc(C)cs3)c2)C1 | 8,612 |
Cc1nc2c(n1CCO)CCC(Nc1ncncc1Cl)C2 | 8,613 |
CNCc1cnc(O)cc1C | 8,614 |
CC(C)NCc1ccc(N2CCSC(C)C2)nn1 | 8,615 |
CCCC(N)CC(=O)N(CC)CC1CC1 | 8,616 |
CC(C)n1cnnc1SCC(=O)N(C)CC(=O)Nc1ccccc1Cl | 8,617 |
O=C(NCc1ccccc1)NC1(C(=O)Nc2ccc(NC(=O)C3CCCO3)cc2)CCCC1 | 8,618 |
CCC1(C)C(=O)CC1OCCCOC | 8,619 |
CCC1CCC(n2cnc3cc(N)ccc32)CC1 | 8,620 |
Cc1cccc(Cl)c1S(=O)(=O)Oc1cccc(CN(CCN(C)C)C(=O)c2cccc(F)c2)c1 | 8,621 |
CC(=O)c1ccc(Nc2nncc(Nc3ccc(F)c(Cl)c3)n2)cc1 | 8,622 |
O=C(c1ccccc1Br)N1CCN(C2CC2)CC1 | 8,623 |
CC(=O)c1ccc(F)c(F)c1 | 8,624 |
CC1CN(S(=O)(=O)c2cccc3c2OCC3)CCS(=O)(=O)C1 | 8,625 |
Fc1ccc(C(CNc2ncnc3ccccc23)N2CCCC2)cc1 | 8,626 |
COc1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)C2c2ccco2)c1 | 8,627 |
COC(=O)Cc1csc(N(C)C(=O)Cc2csc(-c3ccsc3)n2)n1 | 8,628 |
COc1cc(OC)cc(C(=O)N(C)Cc2cccc(C)c2)c1 | 8,629 |
CN(CCOC(c1ccccc1)c1ccccc1)Cc1ncc(C2CC2)o1 | 8,630 |
C#CC(C)(CC)NCc1cccc(C#N)c1 | 8,631 |
CC1Cc2cc(S(=O)(=O)N(C)Cc3nnc4ccccn34)ccc2O1 | 8,632 |
CCCCCn1cnc2sc(C(=O)N3CCC(C(=O)O)CC3)c(C)c2c1=O | 8,633 |
N#Cc1ccc(Cl)c(NCCc2cccnc2)c1 | 8,634 |
C=C(C(N)c1cn[nH]c1)C(F)(F)F | 8,635 |
CCCOc1ccccc1N1C(=O)C(O)=C(c2cccc(C)c2)C1c1ccc(OC)c(Br)c1 | 8,636 |
CC[C@H](O)c1c(C)ccc2ccccc12 | 8,637 |
CN(C)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccccc3F)s2)cc1 | 8,638 |
Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc12 | 8,639 |
CC(NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc2c(c1)NC(=O)CO2 | 8,640 |
CCNC(CCCC(F)(F)F)C1CCCCS1 | 8,641 |
O=C(NC(CC(F)F)C(=O)N1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | 8,642 |
N#CC1(C(=O)N2CCCC(S(=O)(=O)N3CCc4ccccc43)C2)CCC1 | 8,643 |
O=C(Nc1sc2c(c1C(=O)NCC1CCCO1)CCC2)c1cc(=O)c2cc(Cl)ccc2o1 | 8,644 |
O=C(Cc1n[nH]c(=O)c2ccccc12)N/N=C/c1ccncc1 | 8,645 |
CSCc1ccc(CNCc2ccon2)o1 | 8,646 |
CCS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(F)cc3)ccc21 | 8,647 |
O=C(C1=CCCCC1)C(F)(F)Cl | 8,648 |
CCOc1ccc(CC(=O)NCC(O)c2cccs2)cc1 | 8,649 |
O=C(CC1SC(=NCCc2ccccc2)NC1=O)Nc1cccc2ccccc12 | 8,650 |
N#Cc1c(Cl)ccc(I)c1/C=C/C(=O)O | 8,651 |
COCCn1cc(NC(C)c2sccc2C)cn1 | 8,652 |
CCn1nc(C)c(C=C(C#N)C(=O)Nc2ccccc2Cl)c1C | 8,653 |
CC(CCc1ccc(O)cc1)NCc1cccs1 | 8,654 |
CC(CN1CCCCC1)NC(=O)N1CC(=O)N(CC(F)(F)F)C1 | 8,655 |
COCC(=O)N1CCCC1(c1c[nH]c2ccccc12)C(F)(F)F | 8,656 |
CCc1ccc(Br)c(B(O)O)c1OC(F)F | 8,657 |
CC1(C)CC(O)=C/C(=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1 | 8,658 |
O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)c1ccccc1[N+](=O)[O-] | 8,659 |
CCOC(=O)c1ccccc1Nc1nncc(N2CCCCCC2)n1 | 8,660 |
CC(NC(=O)CCCCl)C(=O)N1CCOCC1 | 8,661 |
CC1(C)OB(c2ccc(N=S3(=O)CCCC3)cc2F)OC1(C)C | 8,662 |
CCCCOc1ccc(OC)cc1NC(=O)C(=O)NCCO | 8,663 |
COc1cccc(-c2nnc(CN3C(C)COCC3c3ccccc3)o2)c1 | 8,664 |
COCC(NC(=O)c1ccnn1C1CCCC1)C1CC1 | 8,665 |
Cn1ccnc1C(O)C1CCN(C(=O)CCc2ncc(-c3ccccc3F)o2)CC1 | 8,666 |
N#Cc1c(NC2CC(=O)N(C3CC3)C2)nc2cc(Cl)ccn12 | 8,667 |
CCCOc1ccc(N2C(=O)C(O)=C(c3cccc(OCC(C)C)c3)C2c2ccccn2)cc1 | 8,668 |
O=C(CC1Cc2ccccc2O1)N1CC(NC2CCOC2)C1 | 8,669 |
CONC(=O)NC1CC1 | 8,670 |
COC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccc(OC(C)=O)c2)cc1 | 8,671 |
CCOc1cc(C(=O)N2CCCCC2c2ncccn2)on1 | 8,672 |
COc1ccc(C(=O)N2CC(C)OC3(CCNC3)C2)c(C)c1 | 8,673 |
COC(=O)c1ccc(C)c(NCC2CC2)c1 | 8,674 |
CCc1ccccc1N(CCC(=O)NCC(C)C)C(C)=O | 8,675 |
Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)cc1 | 8,676 |
O=C(C=Cc1ccccc1)c1ccc(F)cc1 | 8,677 |
CC(=O)Nc1ccc(C)c(C(=O)N2CCC(c3cc(O)[nH]n3)C2)c1 | 8,678 |
CCOC(CN1CC(CO)OCC1C)OCC | 8,679 |
CCC1CCCCN1c1cc(N2CCN(Cc3ccccc3)CC2)ncn1 | 8,680 |
C[C@H](CNC(=O)OC(C)(C)C)NC1CCC1 | 8,681 |
O=C(Cn1cnc2ccc(F)cc2c1=O)NCCOc1cccc(Cl)c1 | 8,682 |
CCOC(=O)CS(=O)(=O)N1CCC(C)(O)CC1 | 8,683 |
O=C1OCCCN1C1CCCNC1 | 8,684 |
COc1ccc(C(=O)Nc2ccc(I)cc2)cc1[N+](=O)[O-] | 8,685 |
CCOc1cc(C2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2cc(F)ccc2F)ccc1O | 8,686 |
CCCCNC(=O)CCN(CCc1ccc(Cl)cc1)C(C)=O | 8,687 |
CCn1nc(C(F)(F)F)cc1O | 8,688 |
O=C(NCCNc1ncnc2ccccc12)C1OCCc2ccccc21 | 8,689 |
CC(C#N)Sc1ccncn1 | 8,690 |
N#CCC(N)c1ccc(C(F)(F)F)c(Cl)c1 | 8,691 |
O=C(c1cc(C2CC2)[nH]c(=O)c1)N1CCN(c2ccc(Cl)cc2)CC1 | 8,692 |
CC1(C)CC(CN2C(=O)C3CCCCN3C2=O)CCO1 | 8,693 |
Nc1cc(CN2CCOCC2c2cc(F)cc(F)c2)ccn1 | 8,694 |
O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NCc1ccc(Cl)cc1Cl | 8,695 |
CC1(Nc2cccc(C(=O)O)n2)CC1 | 8,696 |
CCOc1ccc(Nc2nc(C)cc(NC3CCCCC3)n2)cc1 | 8,697 |
Cc1ccc(-c2ccc(/C=N\NC(=O)c3cc4c(ccc5ccccc54)o3)o2)c(Br)c1 | 8,698 |
CCNC1CCCN(CCCOCC(F)(F)F)C1 | 8,699 |
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