smiles stringlengths 11 267 | CMPD_CHEMBLID stringlengths 7 13 | exp float64 -1.5 4.5 |
|---|---|---|
CC[C@H](NC(=O)c1c([S+]([O-])C(C)C)c(nc2ccccc12)c3ccccc3)c4ccccc4 | CHEMBL1682957 | 3.81 |
CC[C@H](NC(=O)c1c(CN(C)C)c(nc2ccccc12)c3ccccc3)c4ccccc4 | CHEMBL44722 | 4.18 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(Br)ccc12)c3ccccc3)c4ccccc4 | CHEMBL1682965 | 3.18 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(F)ccc12)c3ccccc3)c4ccccc4 | CHEMBL1682961 | 3.62 |
CC[C@H](NC(=O)c1c(N)c(nc2ccccc12)c3cccc(F)c3)c4ccccc4 | CHEMBL516441 | 4.05 |
CC[C@H](NC(=O)c1c(N)c(nc2ccccc12)c3ccccc3)c4ccccc4 | CHEMBL480818 | 3.89 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(CN(C)C)ccc12)c3ccccc3)c4ccccc4 | CHEMBL1682967 | 2.75 |
CC[C@H](NC(=O)c1c([S+]([O-])CC)c(nc2ccccc12)c3ccccc3)c4ccccc4 | CHEMBL1682956 | 3.45 |
CC[C@H](NC(=O)c1c(O)c(nc2ccccc12)c3ccccc3)c4ccccc4 | CHEMBL10188 | 3.91 |
CC[C@H](NC(=O)c1c(CC[S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4ccccc4 | CHEMBL1682945 | 3.15 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(Cl)ccc12)c3ccccc3)c4ccccc4 | CHEMBL1682962 | 3.07 |
CC[C@H](NC(=O)c1c(CS(=O)(=O)C)c(nc2ccccc12)c3ccccc3)c4ccccc4 | CHEMBL1682944 | 3.25 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3cccc(F)c3)c4ccccc4 | CHEMBL1682947 | 3.14 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2c(F)cccc12)c3ccccc3)c4ccccc4 | CHEMBL1682959 | 2.84 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3ccccc3)c4ccccc4 | CHEMBL1682938 | 3.17 |
CNCC[C@@H](Oc1ccccc1C)c2ccccc2 | CHEMBL641 | 1.2 |
CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2 | CHEMBL1169388 | 1.89 |
NC(=O)c1ccccc1OCc2ccccc2 | CHEMBL59956 | 2.5 |
CNCC[C@@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2 | CHEMBL153036 | 1.96 |
CCCc1c(O)c(ccc1OCc2ccc(C(=O)O)c(Br)c2)C(=O)C | CHEMBL167226 | 2.3 |
NCC[C@@H](Oc1cc(Cl)ccc1C#N)c2ccccc2 | CHEMBL1738761 | 0.76 |
OCCNCc1cc(Br)ccc1OCc2ccc(Cl)cc2 | CHEMBL1626156 | 2.98 |
CCCc1c(O)c(ccc1OCc2ccc(cc2)C(=O)O)C(=O)C | CHEMBL167059 | 2.1 |
CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 | CHEMBL41 | 1.92 |
CNCC[C@@H](Oc1cc(OC)ccc1C#N)c2ccccc2 | CHEMBL1789274 | 0.87 |
CNCC[C@@H](Oc1cc(ccc1C#N)C(F)(F)F)c2ccccc2 | CHEMBL1789224 | 1.3 |
NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c2ccccc2 | CHEMBL1789186 | 0.77 |
OC(=O)CCc1ccc(OCc2cccc(Br)c2)cc1 | CHEMBL1773254 | 1.67 |
NCC[C@@H](Oc1ccc(Cl)cc1C#N)c2ccccc2 | CHEMBL1789328 | 0.91 |
CNCCC(Oc1ccccc1OC)c2ccccc2 | CHEMBL295467 | 0.22 |
ONC(=O)Cc1ccc(OCc2ccccc2)cc1 | CHEMBL54429 | 1.92 |
Nc1ccc(OCc2ccccc2)cc1 | CHEMBL1351571 | 2.2 |
COC(=O)CCCC(=O)Nc1ccc2C(=O)C(=O)c3ccccc3c2c1 | CHEMBL50161 | 2.96 |
Nc1ccc2c3ccccc3C(=O)C(=O)c2c1 | CHEMBL417727 | 2.23 |
COC(=O)CCC(=O)Nc1ccc2C(=O)C(=O)c3ccccc3c2c1 | CHEMBL51781 | 2.72 |
O=C1C(=O)c2ccccc2c3ccccc13 | CHEMBL51931 | 2.6 |
Nc1cccc2C(=O)C(=O)c3ccccc3c12 | CHEMBL49236 | 2.31 |
COC(=O)CCCCCCC(=O)Nc1ccc2C(=O)C(=O)c3ccccc3c2c1 | CHEMBL298384 | 2.6 |
Nc1ccc2C(=O)C(=O)c3ccccc3c2c1 | CHEMBL51880 | 2.39 |
Nc1ccc2c(c1)C(=O)C(=O)c3cc(N)ccc23 | CHEMBL2094354 | 1.72 |
CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c3ccccc23 | CHEMBL51314 | 2.83 |
CCCC(=O)Nc1ccc2c3ccccc3C(=O)C(=O)c2c1 | CHEMBL51257 | 2.81 |
[O-][N+](=O)c1ccc2C(=O)C(=O)c3ccccc3c2c1 | CHEMBL50973 | 2.56 |
COC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c3cc(NC(=O)CCC(=O)OC)ccc23 | CHEMBL51776 | 2.67 |
COC(=O)CCCCCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c3ccccc23 | CHEMBL50347 | 2.9 |
[O-][N+](=O)c1ccc2c(c1)C(=O)C(=O)c3ccccc23 | CHEMBL433282 | 2.42 |
Nc1cccc2c3ccccc3C(=O)C(=O)c12 | CHEMBL52047 | 2.95 |
[O-][N+](=O)c1cccc2C(=O)C(=O)c3ccccc3c12 | CHEMBL50149 | 2.6 |
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1 | CHEMBL99689 | 1.2 |
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccc(Cl)cc3)n2)cc1 | CHEMBL430854 | 2.6 |
CN(C)CC(O)COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)cc1 | CHEMBL100391 | 2.25 |
CN(C)CC(O)COc1ccc(Nc2nccc(n2)N(CC#N)c3cc(Cl)ccc3Cl)cc1 | CHEMBL430507 | 2.4 |
CN(C)CC(O)COc1ccc(Nc2nccc(n2)N(CC#C)c3cc(Cl)ccc3Cl)cc1 | CHEMBL322019 | 3.2 |
CN(C)CC(O)COc1ccc(Nc2ncc(C)c(Nc3ccccc3)n2)cc1 | CHEMBL101473 | 2 |
Cc1ccc(F)c(Nc2ccnc(Nc3ccc(cc3)S(=O)(=O)N)n2)c1 | CHEMBL103355 | 3.1 |
OC(=O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1 | CHEMBL404687 | 1.65 |
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(Cl)ccc3Cl)n2)cc1 | CHEMBL101311 | 2.9 |
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3)n2)cc1 | CHEMBL102047 | 1.58 |
N(c1ccccc1)c2ccnc(Nc3ccccc3)n2 | CHEMBL578061 | 4.06 |
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cccc(Cl)c3)n2)cc1 | CHEMBL317629 | 2.5 |
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(C)ccc3Cl)n2)cc1 | CHEMBL99948 | 2.6 |
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(C)ccc3F)n2)cc1 | CHEMBL101468 | 2.1 |
NC(=O)Nc1cc(sc1C(=O)N)c2cccc(O)c2 | CHEMBL1831079 | 2.21 |
NC(=O)c1sc(cc1N)c2ccccc2 | CHEMBL207028 | 2.33 |
CN(CCO)Cc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2 | CHEMBL452274 | 0.97 |
CNC(=O)c1cc(sc1NC(=O)N)c2ccccc2 | CHEMBL488238 | 3.19 |
NC(=O)c1sc(cc1N)c2ccc(Cl)cc2 | CHEMBL444884 | 3.3 |
NC(=O)Nc1sc(cc1C(=O)N)c2ccccc2 | CHEMBL404609 | 2.42 |
COCCOCCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2 | CHEMBL452791 | 2.21 |
CNC(=O)Nc1cc(sc1C(=O)N)c2ccccc2 | CHEMBL383723 | 2.71 |
NC(=O)c1cc(sc1N)c2ccccc2 | CHEMBL382565 | 2.7 |
CN(C)CCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2 | CHEMBL452021 | 1.16 |
CN(C)CCCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2 | CHEMBL452529 | 0.64 |
NC(=O)Nc1cc(sc1C(=O)N)c2ccccc2 | CHEMBL1831214 | 2.43 |
COCCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2 | CHEMBL453222 | 2.34 |
COCCNCc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2 | CHEMBL452273 | 0.87 |
COc1ccc(cc1)C2=COc3cc(OC)cc(OC)c3C2=O | CHEMBL13097 | 3.05 |
COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O | CHEMBL131921 | 3.5 |
COc1cc(O)cc2OC=C(C(=O)c12)c3ccc(O)cc3 | CHEMBL1479463 | 2 |
COc1ccc(cc1OC)C2=COc3cc(O)cc(O)c3C2=O | CHEMBL1300982 | 2.8 |
Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(O)c(O)c3 | CHEMBL241609 | 2.45 |
Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(cc3)[N+](=O)[O-] | CHEMBL203854 | 3.24 |
Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O | CHEMBL8145 | 2.46 |
COc1ccccc1C2=COc3cc(O)ccc3C2=O | CHEMBL575073 | 2.55 |
Oc1cc(O)c2C(=O)C(=COc2c1)c3ccc(F)cc3 | CHEMBL283334 | 3.6 |
Oc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O | CHEMBL44 | 3.06 |
CC(C)Oc1ccc2C(=O)C(=COc2c1)c3ccccc3 | CHEMBL165790 | 4.07 |
Oc1ccc2C(=O)C(=COc2c1)c3ccc(O)c(O)c3 | CHEMBL13486 | 1.88 |
COc1ccc(cc1)C2=COc3cc(O)ccc3C2=O | CHEMBL242341 | 3.05 |
CC1=C(C(=O)c2ccc(O)cc2O1)c3ccccc3 | CHEMBL489340 | 2.95 |
Nc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3 | CHEMBL129982 | 3.45 |
Cc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3 | CHEMBL130590 | 4.28 |
OC(=O)CNCCNc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3 | CHEMBL550496 | 1.94 |
COc1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3 | CHEMBL340983 | 4.39 |
COc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3 | CHEMBL338579 | 4.43 |
CNC[C@H](O)c1ccc(Cl)c(c1)C(=O)NCC23CC4CC(CC(C4)C2)C3 | CHEMBL563379 | 1.41 |
Clc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3 | CHEMBL336619 | 4.05 |
O=C(NCC12CC3CC(CC(C3)C1)C2)c4ccccc4 | CHEMBL100539 | 4.21 |
Brc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3 | CHEMBL405790 | 4.15 |
Nc1cccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Cl | CHEMBL134194 | 3.29 |
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