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smiles
stringlengths 19
57
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|---|
Cc1cc(Br)sc1C(=O)N1CCOC(C)(C(=O)O)C1 |
COC(=O)Cc1ccc(F)c(-c2cc(OC)ccn2)c1 |
CC(C)n1ccnc1C(=O)N1C2CCC1C(C(=O)O)C2 |
COc1ccc(C(=O)N2CCCN(C(=O)C(C)N)CC2)cc1 |
COC(C)(C(=O)NCc1ccc(=O)[nH]n1)C1CCOCC1 |
O=C(O)CN1CCN(C(=O)C2CCC(O)CC2)CC1 |
CC(C)OC1(C(=O)N2CC3CNCC(C3)C2)CCOC1 |
CC(=O)N1CC2CCCC(NC(=O)c3nc(Cl)cs3)(C2)C1 |
COC1CCCN(C(=O)c2cc3c(s2)CCC3=O)C1C |
CC(NC(=O)C1Cc2ccc(Cl)cc21)C(=O)NCC(F)(F)F |
CSCC1(CNC(=O)CCc2csc(N)n2)CC(F)(F)C1 |
Cc1csc(NC(=O)NCc2nccs2)c1C#N |
CS(=O)(=O)CC1(C(=O)Nc2cc(C#N)c(Cl)cn2)COC1 |
CC(NC(=O)COC1CCC1)C1CCN(C(=O)CC#N)C1 |
CC(O)C(=O)NC1(CNC(=O)C2(C)CCC2)CCOCC1 |
O=C(c1ccncc1)N1CCC2CCC(F)(F)CC2C1 |
O=C1COCCN1CCSc1ccc(Cl)cc1Cl |
CC(CNC(=O)C12CC(CO1)C2)NC(=O)C(F)(F)C(C)O |
Nc1[nH]ccc(=O)c1C(=O)N1CC(Oc2ccccc2)C1 |
CC1CCC(N(C(=O)c2cnn3c2OCCC3)C2CC2)CC1 |
CS(=O)(=O)c1cncc(NC(=O)CCCc2cccs2)c1 |
Cc1nccc(S(=O)(=O)NCC(CO)C2CCOC2)c1Cl |
NC1CC2(C1)CC(C(=O)Nc1cnc(C(F)(F)F)s1)C2 |
O=C(NCC1CS(=O)(=O)c2ccccc21)c1csc(Cl)n1 |
NC(=O)NC(CO)C(=O)NCC1CCC(C(F)(F)F)C1 |
NC(=O)NCc1ccc(NC2CCCC(C(N)=O)C2)cc1 |
O=C(Cn1cc(F)ccc1=O)N1CCc2c1cc[nH]c2=O |
CCC(C(=O)N(C)C1CCN(C(=O)C(C)(C)C)C1)N(C)C |
COC1CN(C(C)=O)C(C)(CNC(=O)c2ccns2)C1 |
COC(=O)C(C)CC(=O)NCCN1CCC(C(C)O)CC1 |
COc1cccc2c1CCCC2NCC1(C)CCS(=O)(=O)CC1 |
CNC(=O)C1(C)CCN1C(=O)Nc1cccc([S+](C)[O-])c1 |
CC1CCc2nc(C(=O)NC3CNCCNC3=O)cn2C1 |
CCn1nncc1CNC(=O)NCc1cc(Cl)ccc1F |
CCC(=O)NC1(C)CN(C(=O)c2cc(C(F)F)nn2C)C1 |
NC1CCCCC1CC(=O)N1CC2(CCOCC2)CC1CO |
COc1cccc(COC2CCN(c3cc(F)ncn3)C2)c1 |
Cc1cc(C)c(S(=O)(=O)NCc2ccncc2C)c(F)c1 |
CC(CCCO)CNS(=O)(=O)c1nc(C(F)(F)F)cs1 |
Cc1ccc(C(=O)N2CC(=O)NCC2C(N)=O)cc1C#N |
O=C(NC1CCC2CC1CO2)c1cc(O)c2ccoc2c1 |
NC(=O)c1ccnc(NC(=O)c2cccc3c2COC3)c1 |
CCC(C)C(NS(C)(=O)=O)C(=O)Nc1ccc(CC(N)=O)cc1 |
CN(Cc1cc(F)ccc1F)C(=O)Nc1nccnc1F |
O=C(NC1CCC(O)(C(F)(F)F)CC1)C12CC1CCCN2 |
COC1CCC1CNC(=O)Nc1nc2cccnc2s1 |
Cc1ncc(C(=O)NC2CCN(C(=O)CC#N)C2)c(C)n1 |
CCOC(=O)C1CC1C(=O)Nc1cccc2[nH]c(O)cc12 |
CC(NC(=O)CC1CCS(=O)(=O)C1)c1ccc(C#N)cc1F |
Cc1nc(CNC(=O)c2cc3n(n2)CC(F)C3)sc1C(=O)O |
COC(=O)C1(NC(=O)c2cc(C)c(C)nn2)CC(CO)C1 |
CC(C)C(=O)N1CCC2CCC(NC(=O)C3(F)CC3)C1C2 |
COc1ccc(CNC(=O)NC(C)c2cncc(F)c2)nc1 |
O=C(Cc1nc[nH]n1)NCC1(N2CCOCC2)CCC1 |
COc1cc(Br)cc(C(=O)N2CCc3ccc(=O)[nH]c32)c1 |
CCCCC(C)(F)C(=O)N1CCC2(CCCN2C(C)=O)C1 |
CC(=O)NC1(CNC(=O)C2=CCCS2)CC2CCC1CC2 |
O=C(CCC(=O)c1ccc[nH]1)OC1CN2CCCC1C2 |
CCN(C)CCNC(=O)Nc1cc2n(n1)CCNC2=O |
Cc1ocnc1C(=O)N1CC(N(C)C(=O)C2C3CCC32)C1 |
CCc1cc(C(=O)NC2CC(C)(NC(=O)C3CC3)C2)no1 |
Cn1ncc(Br)c1CNc1cc(Br)ncn1 |
Cn1nc(CC(=O)NCC23CCCC(CNC2)C3)cc1Cl |
CC(=O)NC1(CC(=O)NC(CN)c2ccccc2)CC1 |
CC(C(=O)O)N(C)C(=O)C1(CN)CC12CCOCC2 |
O=C(c1n[nH]c(-c2ccccn2)n1)N1CC(O)(CO)C1 |
CC(C)C(C)CC(=O)N1CCN(C(=O)c2cccnc2)CC1 |
O=C(NCCc1ccncc1F)c1ccc(CO)nc1 |
COc1cccc(C(OC)C(=O)Nc2cccnn2)c1 |
Cc1cc(C)cc(OCCC(=O)N2CCC(S(C)(=O)=O)CC2)c1 |
CCN(CC)C(C)C(=O)NCC1CCN1C(=O)C(C)(C)C |
CC(=O)NCC(C)(C)NC(=O)C1CC(C)(C)OC1(C)C |
NC(=O)c1csc(CNc2ncc(C(F)F)cn2)n1 |
COc1ccc(C(=O)NCC2(CC(N)=O)CC2)nc1N |
O=C(NCC1CCCN1C(=O)CN1CCOCC1)C1CC1 |
COC(C)C(=O)N1CC2(CCN(C(=O)C3(SC)CC3)C2)C1 |
Cc1nc(C(=O)N2CCC(=O)CC2C)sc1Br |
Cn1cc(C(=O)O)c(C(=O)NC2CNC(=O)C23CC3)n1 |
CCn1c(=O)c(N2CC(OC(C)(C)C)C2)nc2ccccc21 |
CC(NC(=O)C(C)(N)Cc1ccccc1F)C1CCC1 |
CSCC1(CNC(=O)C2CC3(CCCCC3)N2)CC1 |
CCCC(=O)NC1(C)CN(C(=O)C2CC3CCC(C3)C2)C1 |
COCCC1(CNC(=O)Cc2ccccc2[S+](C)[O-])CCC1 |
COC1CC2(C(=O)OCC3(CSC)CCC3)CC12 |
CCCCC(=O)N1CC(O)(CNC(=O)C23CC(C2)C3)C1 |
CCC1(NC(=O)c2cc(=O)[nH]c(C3CC3)n2)CCNC1=O |
O=C1CC(C2CCN(C(=O)c3ccc(F)cn3)C2)CN1 |
Cc1cc(CNC(=O)C2(C(F)F)CCN(C)CC2)sn1 |
Cn1nc(C(=O)N2CCC(NC(=O)CCC#N)C2)cc1Cl |
CC(O)C(=O)NC1CCCC1(C)CNC(=O)c1csnn1 |
O=C(NC1CC1N1CCOCC1)C1CCCN(c2nccs2)C1 |
NCCc1ccc(C(=O)NCc2ccc(O)c(Br)c2)cc1 |
CC1(C)C(O)C(C)(C)C1NC(=O)C1CC(=C(F)F)C1 |
CSCCC(=O)N1CC(C)(NC(=O)CS(C)(=O)=O)C1 |
CC(N)C1CCN(C(=O)NC2C(c3ccccc3)C2(C)C)CC1 |
CC(C)(C)CC1CN(C(=O)c2cnc3c(c2)OCCN3)C1 |
CCCC(=O)NC1CN(C(=O)CCC(=O)OC)CC1(C)C |
COc1cncc(NS(=O)(=O)c2cscc2C(F)F)n1 |
CCC(CC)(CCO)NCc1nc(-c2ccc(OC)cc2)no1 |
CSc1cncc(CNC(=O)c2cc(F)n(C)n2)c1 |
Subsets and Splits