Datasets:
scikit-fingerprints
/
MoleculeACE_chembl2034_ki

Dataset card Data Studio Files
xet
Community
SMILES
stringlengths
19
183
Ki
float64
-4.27
1
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3
-1.924279
CCc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-2.431364
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1N(C)C)Oc1ccc(F)cc1-3
-2.692847
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1c(F)cccc1-3
-2.506505
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
-1.120574
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1c(F)cccc1-3
-2.365488
COc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-2.44248
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccncc1C)Oc1ccc(F)cc1-3
-2.365488
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccco1)Oc1ccc(F)cc1-3
-2.146128
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
-1.4843
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccc(F)cc1-3
-2.31597
CSc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-2.586587
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ncccc1C)Oc1ccc(F)cc1-3
-2.941511
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccc(F)cc1-3
-2.372912
C=CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.329059
C=CCC1Oc2ccc(F)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.579784
C=CCC1Oc2c(Br)cc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.361728
C=CCC1Oc2c(Br)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.612784
C=CCC1Oc2cccc(NC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.845098
C=CCC1Oc2cccc(CO)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.361728
C=CCC1Oc2cccc(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.278754
C=CCC1Oc2cccc(OC(F)F)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.342423
C=CCC1Oc2cccc(C#N)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.968483
C=CCC1Oc2cccc(CN)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-2.146128
C=CCC1Oc2ccc(Cl)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.733999
C#CCOc1ccc2c(c1OC)-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
-1.143015
C=CCC1Oc2cccc(COC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-1.255273
C=CCC1Oc2cccc(SC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.716003
C=CCC1Oc2cccc(C(=O)OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-2.60206
C=CCC1Oc2cccc(O)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-1.440909
C=CCC1Oc2ccc(OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-1.082785
C=CCC1Oc2ccc(CO)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.819544
C#CCOc1cccc2c1-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
-0.623249
C=CCC1Oc2c(C)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.30103
C=CCC1Oc2cccc(OCC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-1.812913
C=CCC1Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
0.022276
C=CCC1Oc2c(C=C)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-1.531479
C=CCC1Oc2cccc(OCC3CC3)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-3.322219
C=CCC1Oc2ccc(Br)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.725912
C=CCC1Oc2ccc(OCC#N)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-1.70757
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO
-0.559803
C=CCOc1cccc2c1-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
-1.944483
C=CCC1Oc2ccc(OCC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-2.687529
C=CCC1Oc2ccc(C(=O)OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.447158
C=CCC1Oc2cccc(OCc3ccccc3)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-3.778151
C=CCC1Oc2cccc(C=C)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.643453
C=CCOc1ccc2c(c1OC)-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
-1.079181
C=CCC1Oc2ccc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
0.236572
CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3
-2.832509
CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
-3.674677
O=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccccc2)CC1
-2.1959
Oc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C#CCl)CC[C@@]21Cc1ccccc1
1
O=C1CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
-0.776701
CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
-0.31973
CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
1
COc1cccc2c1-c1ccc3c(c1C(Cc1ccccc1)O2)C(C)=CC(C)(C)N3
-0.908485
COc1cccc2c1-c1ccc3c(c1C(c1cccc(OCSC)c1)O2)C(C)=CC(C)(C)N3
-0.60206
CCOC(=O)C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-1.39794
COc1cccc2c1-c1ccc3c(c1CO2)C(C)=CC(C)(C)N3
-2.318063
CCCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.568202
COc1cccc2c1-c1ccc3c(c1C(C)O2)C(C)=CC(C)(C)N3
-1.69897
CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-1.146128
COc1cccc2c1-c1ccc3c(c1C(CCN(C)C)O2)C(C)=CC(C)(C)N3
-1.792392
COc1cccc2c1-c1ccc3c(c1C(CC(=O)N(C)C)O2)C(C)=CC(C)(C)N3
-2.708421
COc1cccc2c1-c1ccc3c(c1C(C1CCCC1)O2)C(C)=CC(C)(C)N3
-0.322219
COc1cccc2c1-c1ccc3c(c1C(CCO)O2)C(C)=CC(C)(C)N3
-2.025306
COc1cccc2c1-c1ccc3c(c1C(C(C)C)O2)C(C)=CC(C)(C)N3
-0.954243
C=CCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.908485
C#CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.431364
CNC(=O)CC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-3.50515
COc1cccc2c1-c1ccc3c(c1C(C1CCCCC1)O2)C(C)=CC(C)(C)N3
-0.995635
CCCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-0.69897
COc1cccc2c1-c1ccc3c(c1C(CC(C)C)O2)C(C)=CC(C)(C)N3
-0.977724
C=C1CCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
-3.65629
CN(C)c1ccc([C@H]2C[C@]3(C)[C@@H](CC[C@]3(O)CCCO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
-1.621176
C=C1C[C@H](CO)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
-3.805229
C=C1C=C(C)CC(C)(C)C1(O)Cc1ccc([N+](=O)[O-])cc1
-3.929981
C=C1C[C@H](C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O
-3.219323
C=C1C=C(C)CC(C)(C)C1Cc1ccc2nonc2c1
-3.921998
C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1OC(C)=O
-3.342225
C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])c(C)c1
-3.833275
C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])cc1
-3.73432
C=C1C=C(C)CC(C)(C)C1Sc1ccc([N+](=O)[O-])cc1
-3.914608
C=C1C=CCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
-3.444201
C=C1C[C@H](C)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
-3.01536
C=C1C=C(C)CC(C)(C)C1C/C=C/c1cc(OC)c(Br)cc1O
-3.645127
C=C1C=C(C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
-3.376394
COc1cc(CC2C(C)(C)CC(C)=CC23CC3)c(OC(C)=O)cc1Br
-3.409933
C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1O
-3.100715
C=C1C(C)=CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
-3.613736
C=C1C=C(C)C(Cc2cc(OC)c(Br)cc2O)C(C)(C)C1
-3.426511
CCCCC1Oc2ccc(C)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-1.70757
CCCCC1Oc2ccc(OC)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-2.113943
CCCCC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-2.726727
CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccc(Cl)cc1-3
-2.564666
CCCCC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-2.595496
CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccc(F)cc1-3
-2.874482
CC1=CC(C)(C)Nc2ccc3c(c21)C(CCC(C)C)Oc1ccccc1-3
-2.198657
CCCOC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-2.414973
CCCCC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-2.910091