smiles stringlengths 11 267 | CMPD_CHEMBLID stringlengths 7 13 | exp float64 -1.5 4.5 |
|---|---|---|
Oc1ccc(NC(=O)c2ccc(O)cc2)cc1 | CHEMBL333685 | 1.5 |
Oc1ccc(Cl)cc1C(=O)Nc2ccccc2 | CHEMBL1892375 | 2.9 |
O=C(Nc1ccccc1)c2ccccc2 | CHEMBL115523 | 2.8 |
Oc1ccc(Cl)cc1C(=O)Nc2ccc(F)cc2F | CHEMBL2313078 | 3.6 |
COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 | CHEMBL2005730 | 3.2 |
Oc1ccccc1NC(=O)c2cc(ccc2Cl)[N+](=O)[O-] | CHEMBL229948 | 2.49 |
Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@@H](CC(=O)O)CC3)c(F)c2 | CHEMBL2178942 | 1.3 |
Cc1ncc(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)O)CC3 | CHEMBL2178954 | 1 |
Cc1ncc(nc1c2ccc(cc2)[C@@H]3CC[C@H](CC3)C(=O)O)C(=O)N | CHEMBL2178950 | 0.22 |
Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](CC(=O)N)CC3 | CHEMBL2178935 | 2.7 |
Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@H](CC(=O)O)CC3)c(F)c2 | CHEMBL2178945 | 1.2 |
Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@H](CC(=O)O)CC3)c(Cl)c2 | CHEMBL2178946 | 1.7 |
Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)[C@@H]3CC[C@@H](CCC(=O)O)CC3 | CHEMBL2178941 | 1.6 |
Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@@H](CC(=O)O)CC3)c(Cl)c2 | CHEMBL2178943 | 1.8 |
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3ccccc3 | CHEMBL1689126 | 0.18 |
C[C@H]1CN(Cc2cc(Cl)ccc2CCC(=O)O)CCN1C(=O)Cc3ccccc3 | CHEMBL1689136 | 1.52 |
C[C@H](Oc1ccc(Cl)cc1CN2CCN([C@@H](C)C2)C(=O)Cc3ccc(Cl)cc3)C(=O)O | CHEMBL1689133 | 1.66 |
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3ccc(Cl)cc3 | CHEMBL1689128 | 1.21 |
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3ccccc3Cl | CHEMBL1689129 | 1.1 |
C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)C[C@H](C)N1C(=O)Cc3ccccc3 | CHEMBL1689125 | 0.7 |
C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc3ccc(Cl)cc3 | CHEMBL1689135 | 1.66 |
C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3cccc(Cl)c3 | CHEMBL1689130 | 0.78 |
Cn1cncc1c2c3C(=O)N(CC#C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56 | CHEMBL1652588 | 3.16 |
CC(C#C)N1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6cncn6C | CHEMBL2087854 | 3.59 |
CC(C)N1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cncn6C)c3C1=O | CHEMBL2087853 | 4.02 |
Cn1cncc1c2c3C(=O)N(CC#CCO)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56 | CHEMBL2087846 | 2.55 |
CC#CCN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6cncn6C | CHEMBL2087848 | 3.61 |
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cncn6C)c3C1=O | CHEMBL2087620 | 2.69 |
CCN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cncn6C)c3C1=O | CHEMBL2087850 | 2.87 |
Cn1cncc1c2c3C(=O)N(CC=C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56 | CHEMBL2087847 | 3.62 |
CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc3NC(=O)Sc13 | CHEMBL2349312 | 4.3 |
CC[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13 | CHEMBL2349334 | 3.22 |
CCC[C@H](CO)Nc1nc(S[C@@H](C)c2cccc(c2)C#N)nc3NC(=O)Sc13 | CHEMBL2349318 | 3.7 |
C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13 | CHEMBL402986 | 2.86 |
CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13 | CHEMBL2349321 | 4.2 |
C[C@H](CO)Nc1nc(SCc2cccc(Cl)c2F)nc3NC(=O)Sc13 | CHEMBL403225 | 3.53 |
C[C@H](CO)Nc1nc(SCc2ccccc2F)nc3NC(=O)Sc13 | CHEMBL271012 | 3 |
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cc(C)cc(C)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | CHEMBL1951916 | 1.93 |
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cccc(c3)C(F)(F)F)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | CHEMBL1951918 | 1.9 |
CCN(C1CCN(CCC(C2CCN(CC2)S(=O)(=O)CC)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | CHEMBL1951907 | 1.63 |
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C(F)(F)F)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | CHEMBL1951908 | 3.39 |
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cccc(F)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | CHEMBL1951912 | 1.44 |
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3cc(Cl)cc(Cl)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | CHEMBL1952100 | 2.6 |
CCN(C1CCN(CC[C@H](C2CCN(CC2)S(=O)(=O)C)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | CHEMBL1951906 | 1.05 |
COCCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1 | CHEMBL73243 | 3.41 |
CN(C)CCCN(C)S(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1 | CHEMBL70824 | 2.16 |
CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1 | CHEMBL71044 | 1.9 |
Cc1nc2ccccn2c1c3ccnc(Nc4cccc(Cl)c4)n3 | CHEMBL73189 | 2.7 |
NS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1 | CHEMBL73303 | 2.7 |
CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1 | CHEMBL72548 | 2.7 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)C(CO)CO | CHEMBL1809057 | 3.1 |
COc1ccc2c(c1)cc(C(=O)O)n2Cc3ccc(Cl)c(Cl)c3 | CHEMBL340450 | 1.66 |
CCc1c(C(=O)C(=O)N)c2c(OCC(=O)N)cccc2n1Cc3ccccc3 | CHEMBL149434 | 2.1 |
OC(=O)c1c(C#N)c2ccccc2n1Cc3ccc(Cl)c(Cl)c3 | CHEMBL339670 | 1.26 |
OC(=O)c1cc2ccccc2n1Cc3ccccc3 | CHEMBL336399 | 0.78 |
OC(=O)c1cn(Cc2ccccc2)c3ccccc13 | CHEMBL1775161 | 1.19 |
OC(=O)c1cc2cc(ccc2n1Cc3ccc(Cl)c(Cl)c3)C(F)(F)F | CHEMBL339851 | 3.07 |
OC(=O)c1cc2cc(ccc2n1Cc3ccc(Cl)c(Cl)c3)[N+](=O)[O-] | CHEMBL130936 | 1.79 |
CCN(CC)c1ccc2C=C(C(=O)O)C(=O)Oc2c1 | CHEMBL1303766 | -0.2 |
CCN(CC)c1ccc2C=C(C(=O)C)C(=O)Oc2c1 | CHEMBL379350 | 2 |
CC1=C(CCC(=O)O)C(=O)Oc2cc(O)ccc12 | CHEMBL1350196 | -0.7 |
CC1=C(CCC(=O)O)C(=O)Oc2c(C)c(O)ccc12 | CHEMBL190458 | -0.3 |
CCOC(=O)C1=Cc2ccc(O)cc2OC1=O | CHEMBL155103 | 1.2 |
CCOc1ccc2C=CC(=O)Oc2c1 | CHEMBL191528 | 2.2 |
CC(=O)C1=Cc2ccc(O)cc2OC1=O | CHEMBL153064 | 0.87 |
COc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(F)cc3 | CHEMBL1576727 | 2.92 |
COc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(F)cc3 | CHEMBL1163879 | 2.92 |
Cc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(Cl)cc3 | CHEMBL1347379 | 3.79 |
Fc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(F)cc3 | CHEMBL1164374 | 2.9 |
Fc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(Cl)cc3 | CHEMBL1545637 | 3.49 |
Cc1cccc(c1)C(=O)N2CCC(CC2)C(=O)c3ccc(F)cc3 | CHEMBL1164070 | 3.4 |
Cc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(C)cc3 | CHEMBL1576801 | 3.43 |
COc1cc2nnc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1N4CCN(C)CC4 | CHEMBL1683036 | 2.36 |
CCOc1cc2nnc(C(=O)N)c(Nc3cccc(Cl)c3F)c2cc1N4CCN(C)CC4 | CHEMBL1683033 | 1.99 |
COc1cc2nnc(C(=O)N)c(Nc3cccc(Cl)c3F)c2cc1N4CCN(C)CC4 | CHEMBL1683038 | 2.35 |
COc1cc2nnc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(C)CC4 | CHEMBL1683035 | 2.36 |
CCOc1cc2nnc(C(=O)N)c(Nc3cc(C)ccc3F)c2cc1N4CCN(C)CC4 | CHEMBL1683032 | 3.02 |
COc1cc2nnc(C(=O)N)c(Nc3cc(C)ccc3F)c2cc1N4CCN(C)CC4 | CHEMBL1683037 | 2.57 |
CCOc1cc2nnc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1N4CCN(C)CC4 | CHEMBL1683030 | 2.63 |
NC(=N)NCCC[C@H](NC(=O)COCC(c1ccccc1)c2ccccc2)C(=O)O | CHEMBL389348 | 0.18 |
CN(C)CCOC(c1ccccc1)c2ccccc2C | CHEMBL900 | 1.47 |
NC(=O)C[S+]([O-])C(c1ccccc1)c2ccccc2 | CHEMBL1373 | 1.12 |
Oc1ccc(cc1)C(c2ccc(O)cc2)C(Cl)(Cl)Cl | CHEMBL196585 | 3.86 |
CN(C)CCOc1ccccc1Cc2ccccc2 | CHEMBL186720 | 2.53 |
NCC(O)(c1ccccc1)c2ccccc2 | CHEMBL268263 | 0.9 |
NCC(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2 | CHEMBL1623092 | 2.69 |
COc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1 | CHEMBL2036594 | 2.8 |
CCOc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1 | CHEMBL2036595 | 3.6 |
Fc1ccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)cc1F | CHEMBL2036590 | 2.9 |
Fc1ccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)cc1 | CHEMBL2036589 | 3 |
O=C(Nc1ccc(nc1)N2CCOCC2)c3oc(Nc4ccccc4)nn3 | CHEMBL2036587 | 2.9 |
Fc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1 | CHEMBL2036588 | 3.2 |
Cc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1 | CHEMBL2036733 | 3.42 |
CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)C | CHEMBL549344 | 1.24 |
CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O | CHEMBL383322 | 1.69 |
CCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O | CHEMBL373351 | 1.38 |
CC(C)Cn1cnc2c(N)nc3ccccc3c12 | CHEMBL1282 | 2.52 |
CCc1nc2c(N)nc3ccccc3c2n1CC(C)C | CHEMBL413065 | 2.55 |
CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)C | CHEMBL192307 | 3.82 |
CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O | CHEMBL1082983 | 2.37 |
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