smiles stringlengths 11 267 | CMPD_CHEMBLID stringlengths 7 13 | exp float64 -1.5 4.5 |
|---|---|---|
Cc1cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)cc(c1)C(=O)N | CHEMBL1224140 | 2.08 |
NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1 | CHEMBL1223873 | 1.61 |
CNC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1 | CHEMBL1224286 | 1.93 |
NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c(F)c1 | CHEMBL1224216 | 2.1 |
Cc1cc(ccc1O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)C(=O)N | CHEMBL1224215 | 2.23 |
Oc1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1 | CHEMBL1224288 | 2.3 |
Cc1c(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)cccc1C(=O)N | CHEMBL1224142 | 1.6 |
NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1 | CHEMBL1223951 | 1.76 |
CCC(CC)NC(=O)c1cnn(C)c1NS(=O)(=O)c2ccc(C)cc2 | CHEMBL1916269 | 0.36 |
CCn1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2 | CHEMBL1934268 | 0.95 |
C[C@H](NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)C(C)(C)C)C(C)(C)C | CHEMBL1934270 | 1.84 |
CCC(CC)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2 | CHEMBL1934271 | 1.88 |
COCCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2 | CHEMBL1934417 | 0.78 |
C[C@H](NC(=O)c1c(C)nn(CC(F)(F)F)c1NS(=O)(=O)c2ccc(C)cc2)C(C)(C)C | CHEMBL1934269 | 0.93 |
CC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2 | CHEMBL1934267 | 0.97 |
CCC(CC)NC(=O)c1c(C)nn(C(C)C)c1NS(=O)(=O)c2ccc(C)cc2 | CHEMBL1934266 | 0.92 |
COCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2 | CHEMBL1934416 | 0.61 |
NC(Cc1c[nH]c2ccccc12)C(=O)O | CHEMBL484901 | -1.17 |
CC(C)NCC(O)COc1cccc2[nH]ccc12 | CHEMBL500 | -0.12 |
N[C@H](Cc1c[nH]c2ccccc12)C(=O)O | CHEMBL292303 | -0.92 |
CCc1cccc2c(cn(CC(=O)NCCOC)c12)C#N | CHEMBL1560828 | 1.95 |
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 | CHEMBL128 | -0.96 |
OC(=O)CSc1c[nH]c2ccccc12 | CHEMBL1892245 | -1.31 |
Clc1ccc2[nH]ccc2c1 | CHEMBL555013 | 3.28 |
NCCCCCc1c[nH]c2ccc(F)cc12 | CHEMBL1630742 | 0.6 |
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O | CHEMBL54976 | -1.08 |
Fc1ccccc1COc2cc(OCCCN3CCCC3)ccc2C(=O)Nc4ccccc4 | CHEMBL1824606 | 3.85 |
Fc1cccc(COc2cc(OCCCN3CCCC3)ccc2C(=O)Nc4ccccc4)c1 | CHEMBL1824608 | 3.67 |
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cccc(F)c4)c1 | CHEMBL1824371 | 3.15 |
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cccc(c4)C#N)c1 | CHEMBL1824373 | 2.41 |
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4ccccc4C#N)c1 | CHEMBL1824369 | 2.34 |
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4ccc(F)cc4)c1 | CHEMBL1824364 | 3.2 |
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4ccccc4)c1 | CHEMBL1824363 | 3.07 |
O=C(Nc1ccccc1)c2ccc(OCCCN3CCCC3)cc2OCc4ccccc4C#N | CHEMBL1824605 | 2.66 |
CN(c1ccccc1)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2 | CHEMBL1762521 | 3.47 |
COc1ccc(C)c(c1)N(C)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2 | CHEMBL1762527 | 3.18 |
CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C | CHEMBL1762530 | 2.94 |
COc1cc(CO)cc(c1)N(C)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2 | CHEMBL1762529 | 3 |
CN(c1cccc(CO)c1)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2 | CHEMBL1762528 | 2.6 |
CC(C)N(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C | CHEMBL1762548 | 3.9 |
CCN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C | CHEMBL1762547 | 3.8 |
COCCN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C | CHEMBL1762549 | 2.8 |
CC(C)Oc1ccc(cc1)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C | CHEMBL365472 | 3.1 |
COc1ccc(cc1OC)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2Br | CHEMBL184347 | 3.49 |
COc1cc(cc(OC)c1OC)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C | CHEMBL186542 | 2.54 |
COc1ccc(cc1)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C | CHEMBL184011 | 3.17 |
CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc(O)cc3)c2 | CHEMBL186526 | 2.65 |
COc1ccc(cc1OC)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C | CHEMBL413558 | 3.12 |
COCCOc1ccc(cc1)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C | CHEMBL184189 | 2.74 |
COc1ccc(cc1OC)C(=O)Nc2cccc(NC(=O)c3cccc(c3)N(C)C)c2 | CHEMBL183843 | 3.67 |
CCC(N(CCCN)C(=O)c1ccc(OC)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4 | CHEMBL1829409 | 1.39 |
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccc(Cl)cc4 | CHEMBL1829249 | 2.32 |
CCC(NC(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4 | CHEMBL1829442 | 4.14 |
CCC(N(CCCN)C(=O)c1ccccc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4 | CHEMBL1829270 | 1.38 |
CCC(N(CCCN)C(=O)c1ccc(cc1)C(C)C)C2=Nc3ccsc3C(=O)N2Cc4ccccc4 | CHEMBL1829408 | 2.72 |
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccc(C)cc4 | CHEMBL1829250 | 1.69 |
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccc(OC)cc4 | CHEMBL1829251 | 2.15 |
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4 | CHEMBL1829246 | 1.81 |
COc1ccc(cc1)C2=C(C)c3ccc(OC)cc3OC2=O | CHEMBL1258188 | 3.31 |
Oc1ccc(cc1)C2=Cc3ccc(O)cc3OC2=O | CHEMBL1915315 | 2.9 |
Oc1ccc2OC(=O)C(=Cc2c1)c3ccccc3 | CHEMBL467028 | 3.12 |
O=C1Oc2ccccc2C=C1c3ccccc3 | CHEMBL510349 | 3.22 |
Oc1ccc(cc1)C2=Cc3cc(O)ccc3OC2=O | CHEMBL486894 | 2.9 |
Oc1ccc(cc1)C2=Cc3ccccc3OC2=O | CHEMBL71271 | 3 |
Oc1ccc(cc1)C2=Cc3cccc(O)c3OC2=O | CHEMBL1777848 | 2.8 |
CC1=C(C(=O)Oc2cc(O)ccc12)c3ccc(O)cc3 | CHEMBL1255978 | 2.8 |
COCCS(=O)(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2 | CHEMBL514384 | 2.75 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)S(=O)(=O)CCN(C)C)n2 | CHEMBL477785 | 2.52 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)C)n2 | CHEMBL477568 | 2.39 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CN(C)C)n2 | CHEMBL478241 | 3.31 |
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)ncc2F | CHEMBL476993 | 2.19 |
C[C@H](O)C(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2 | CHEMBL515311 | 2.15 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2 | CHEMBL477786 | 1.69 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)S(=O)(=O)C)n2 | CHEMBL477567 | 2.57 |
CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(C)ccc3Cl)ncn2)cc1 | CHEMBL100675 | 2.16 |
CN(C)CC(O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3cc(Cl)ccc3Cl)cc1 | CHEMBL101119 | 2.1 |
CN(C)CC(O)COc1ccc(Nc2cc(ncn2)N(CC#C)c3cc(Cl)ccc3Cl)cc1 | CHEMBL100945 | 2.8 |
CN(C)CC(O)COc1ccc(Nc2cc(ncn2)N(CC#N)c3ccc(C)cc3Br)cc1 | CHEMBL421583 | 2.24 |
CN(C)CC(O)COc1ccc(Nc2cc(Nc3cc(Cl)ccc3Cl)ncn2)cc1 | CHEMBL322640 | 2.6 |
CN(C)CC(O)COc1ccc(Nc2cc(Nc3ccc(F)cc3F)ncn2)cc1 | CHEMBL317281 | 1.48 |
CN(C)CC(O)COc1ccc(Nc2cc(ncn2)N(CCC#N)c3cc(Cl)ccc3Cl)cc1 | CHEMBL317378 | 2.1 |
COc1ccc(Nc2cc(Nc3ccc(OCC(O)CN(C)C)cc3)ncn2)cc1 | CHEMBL101779 | 1.5 |
OC(=O)COc1ccc(cc1CN2CCN(CC2)S(=O)(=O)c3ccccc3)C(F)(F)F | CHEMBL1689110 | 0.4 |
C[C@H]1CN(Cc2cc(Cl)ccc2OC(C)(C)C(=O)O)CCN1S(=O)(=O)c3ccccc3 | CHEMBL1689134 | 0.54 |
CCC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3 | CHEMBL1689124 | 1.02 |
CC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3 | CHEMBL1689123 | 0.44 |
OC(=O)COc1ccc(Cl)cc1CN2CCN(CC2)S(=O)(=O)c3ccccc3 | CHEMBL1689109 | 0.49 |
OC(=O)COc1ccc(Cl)cc1CN2CCN(CC2)S(=O)(=O)c3ccc(F)cc3 | CHEMBL1689117 | 0.99 |
CC1CN(CCN1Cc2cc(Cl)ccc2OCC(=O)O)S(=O)(=O)c3ccccc3 | CHEMBL1689122 | 0.69 |
CC1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3 | CHEMBL1689118 | 0.31 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)C)C(=O)C(F)(F)F | CHEMBL111955 | 1.77 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)N)C(=O)C(F)(F)F | CHEMBL109396 | 1.17 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC=O)C(=O)C(F)(F)F | CHEMBL66520 | 1.84 |
CCNC1=CC=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc2 | CHEMBL325870 | 2.37 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NS(=O)(=O)C(F)(F)F)C(=O)C(F)(F)F | CHEMBL323443 | 1.01 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)N)C(=O)C(F)(F)F | CHEMBL13923 | 1.74 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)C)C(=O)C(F)(F)F | CHEMBL418841 | 1.78 |
CNS(=O)(=O)NC1=CC=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc2 | CHEMBL279250 | 1.79 |
CC(=O)Nc1ccc(cc1)C(=O)Nc2ccccc2N | CHEMBL235191 | 0.82 |
Cc1cccc(C(=O)N)c1NC(=O)c2ccccc2 | CHEMBL151592 | 1.09 |
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