smiles stringlengths 11 267 | CMPD_CHEMBLID stringlengths 7 13 | exp float64 -1.5 4.5 |
|---|---|---|
Cc1c(Sc2ccc(Cl)cc2)c3c(Cl)cccc3n1CC(=O)O | CHEMBL1917425 | 2.15 |
Cc1ccc2c(c1)c(Sc3ccc(cc3)S(=O)(=O)C)c(C)n2CC(=O)O | CHEMBL1917443 | -0.08 |
Cc1c(Sc2ccc(Cl)cc2)c3c(cccc3n1CC(=O)O)S(=O)(=O)C | CHEMBL1917432 | 0.58 |
CNC(=O)c1cccc2c1c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O | CHEMBL1917435 | -0.89 |
CCN(C(=O)C)c1cccc2c1c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O | CHEMBL1917434 | 1.61 |
Cc1c(Sc2ccc(Cl)cc2)c3c(C#N)c(Cl)ccc3n1CC(=O)O | CHEMBL1917428 | 1.6 |
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4Cl | CHEMBL2171046 | 1.52 |
Fc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | CHEMBL2171034 | 1.79 |
COc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | CHEMBL2171036 | 1.39 |
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4 | CHEMBL2171049 | 1.6 |
Cc1cccc(c1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | CHEMBL2171042 | 1.84 |
CN(C)c1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(C)c4Cl | CHEMBL2171014 | 2 |
CN(C)c1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | CHEMBL2171037 | 1.7 |
COc1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | CHEMBL2171040 | 0.89 |
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(F)c(F)c4 | CHEMBL2171050 | 0.75 |
CN(C)c1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | CHEMBL2171041 | 1.74 |
CN(C(=O)N1CCC(CC1)N2CCC(CC2)Oc3ccc(Cl)c(Cl)c3)S(=O)(=O)c4ccc(C)cc4 | CHEMBL2171013 | 4.49 |
Clc1cccc(c1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | CHEMBL2171043 | 2.62 |
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4C | CHEMBL2171048 | 1.79 |
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)c4ccccc4)cc1Cl | CHEMBL2171033 | 1.5 |
Cc1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | CHEMBL2171038 | 1.71 |
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)c4cccc(c4)C#N)cc1Cl | CHEMBL2171044 | 1.81 |
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)NS(=O)(=O)c4ccccc4Cl)cc1Cl | CHEMBL2171039 | 1.93 |
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(C)c4Cl | CHEMBL2171047 | 2.2 |
Clc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | CHEMBL2171035 | 2.59 |
FC(F)(F)c1cccc(c1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | CHEMBL2171045 | 2.94 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NCc4ccc(Cl)cc4 | CHEMBL598194 | 2.88 |
CS(=O)(=O)NCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | CHEMBL2325735 | 2.1 |
CS(=O)(=O)NCCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | CHEMBL2325736 | 2.2 |
COc1ccc(cc1OC)C(C)NC(=O)C2(N)CCN(CC2)c3ncnc4[nH]ccc34 | CHEMBL2325991 | 1.8 |
CC(=O)NCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | CHEMBL2325732 | 2.4 |
CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(F)cc4 | CHEMBL2325987 | 2.4 |
C[C@@H](NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | CHEMBL2325742 | 3.3 |
CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | CHEMBL2325997 | 2.7 |
C[C@H](NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | CHEMBL2325743 | 2.67 |
CN(C)C(=O)CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | CHEMBL2325731 | 2.4 |
CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccccc4 | CHEMBL2325986 | 2.17 |
CN(Cc1ccc(Cl)cc1)C(=O)C2(N)CCN(CC2)c3ncnc4[nH]ccc34 | CHEMBL597803 | 2.8 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CS(=O)(=O)N)c4ccc(Cl)cc4 | CHEMBL2325733 | 2.2 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCO)c4ccc(Cl)cc4 | CHEMBL2325738 | 2.5 |
CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(cc4)S(=O)(=O)C | CHEMBL2325990 | 1 |
CN(C)CCCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | CHEMBL2325993 | 1.4 |
NC(=O)C(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | CHEMBL2325730 | 2.2 |
COCCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | CHEMBL2325740 | 2.95 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CO)c4ccc(Cl)cc4 | CHEMBL2325737 | 2.4 |
COc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2164688 | 2.4 |
FC(F)(F)c1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2164689 | 4.2 |
Clc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2164687 | 3.65 |
CS(=O)(=O)c1ccc2c3CN(CCc3[nH]c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2163349 | 1.5 |
Fc1cccc2[nH]c3CCN(Cc3c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2164685 | 3.2 |
Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2164678 | 3 |
Cc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2163583 | 2.99 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCc4[nH]c5ccccc5c4C3 | CHEMBL2164682 | 2.66 |
FC(F)(F)c1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2163586 | 3.75 |
Clc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2163582 | 3.59 |
CS(=O)(=O)c1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2163591 | 1.7 |
Brc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2163584 | 3.12 |
CC(C)c1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2164690 | 4.1 |
Fc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2164683 | 3.03 |
CS(=O)(=O)c1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2163581 | 1.5 |
Fc1ccc2c3CN(CCc3[nH]c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2164684 | 2.99 |
CCOc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2163590 | 3.1 |
FC(F)(F)Oc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | CHEMBL2163589 | 4.01 |
Clc1cccc(Nc2ncnc3ccccc23)c1 | CHEMBL329672 | 3.9 |
COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC | CHEMBL235851 | 3.3 |
Cc1ccccc1Nc2ncnc3ccccc23 | CHEMBL91863 | 2.85 |
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](C)C(=O)N | CHEMBL207687 | 3.42 |
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC | CHEMBL553 | 3.35 |
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC | CHEMBL127907 | 2.6 |
COc1cc2ncnc(Nc3cccc(C)c3)c2cc1OC | CHEMBL56802 | 3.5 |
COc1cc2ncnc(Nc3ccccc3)c2cc1OC | CHEMBL94191 | 3.04 |
Cc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1 | CHEMBL31815 | 3.7 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC | CHEMBL301018 | 3.67 |
COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OC | CHEMBL224013 | 3.1 |
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(=O)N | CHEMBL208118 | 3.44 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C | CHEMBL57990 | 2.9 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(C)C | CHEMBL57759 | 3.26 |
Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 | CHEMBL242541 | 2.64 |
N(c1ccccc1)c2ncnc3ccccc23 | CHEMBL289959 | 2.94 |
COc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1 | CHEMBL169473 | 3.1 |
Cc1cccc(Nc2ncnc3ccccc23)c1 | CHEMBL441083 | 3.21 |
CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3nc(N)sc13 | CHEMBL2349324 | 4.5 |
C[C@@H](O)[C@@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13 | CHEMBL389791 | 2.83 |
CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13 | CHEMBL2349335 | 4.2 |
C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3nc(N)sc13 | CHEMBL232846 | 3.12 |
C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2)nc3nc(N)sc13 | CHEMBL394799 | 3.31 |
CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13 | CHEMBL380947 | 3.37 |
CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13 | CHEMBL389792 | 2.87 |
CCC[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13 | CHEMBL2349339 | 3.8 |
Nc1nc2nc(SCc3ccccc3)nc(N)c2s1 | CHEMBL201800 | 3.1 |
CC[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13 | CHEMBL274737 | 3.27 |
Nc1nc2nc(SCc3cccc(F)c3F)nc(O)c2s1 | CHEMBL370387 | 2.5 |
C[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13 | CHEMBL271013 | 3.12 |
CC[C@@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13 | CHEMBL383235 | 2.99 |
CC(C)C[C@H](CO)Nc1nc(SCc2cccc(c2)C#N)nc3nc(N)sc13 | CHEMBL2349329 | 3.9 |
CNc1nc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2s1 | CHEMBL245180 | 3.7 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13 | CHEMBL397237 | 3.29 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(NS(=O)(=O)C)sc13 | CHEMBL429682 | 0.92 |
CC[C@H](NC(=O)c1c(c(nc2ccccc12)c3ccccc3)S(=O)(=O)C)c4ccccc4 | CHEMBL1682940 | 3.17 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccc(F)cc3)c4ccccc4 | CHEMBL1682948 | 3.72 |
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