Datasets:
scikit-fingerprints
/
MoleculeACE_chembl1871_ki

Dataset card Data Studio Files
xet
Community
SMILES
stringlengths
27
451
Ki
float64
-4.75
0.6
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccsc1)Oc1ccc(F)cc1-3
-2.825426
CCc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-3.201124
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1N(C)C)Oc1ccc(F)cc1-3
-2.913284
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1c(F)cccc1-3
-3.163161
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
-0.462398
CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1c(F)cccc1-3
-2.982271
COc1ccccc1/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-2.642465
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
-0.929419
C=CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-3.089905
C=CCC1Oc2cccc(NC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-3.4133
C=CCC1Oc2cccc(CO)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-3.120574
C=CCC1Oc2cccc(OC(F)F)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-1.983626
C=CCC1Oc2cccc(SC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-3.390935
C#Cc1cccc2c1-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
-2.812913
C=CCC1Oc2cccc(O)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-3.313867
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
-3.441066
C=CCC1Oc2cccc(C=C)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
-2.378398
CCC1CCNc2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
-0.954243
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
-0.095572
CC1(C)CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
-1.079181
C[C@H]1CNc2cc3nc(O)cc(C(F)(F)F)c3cc2C1CCC(F)(F)F
-0.30103
CC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
-0.954243
CCCC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
-1.462398
CCC1CCN(C)c2cc3c(cc21)c(C(F)(F)F)cc(=O)n3C
-2.419956
CCC1(CC)CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
-1.763428
CC(C)C[C@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@@H]1C
-1.857332
CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1)Oc1ccccc1-3
-3.077731
Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NCCC3
-1.278754
CC(C)CC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
-1.342423
Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC[C@@H]1CCC[C@H]31
-0.90309
CCC1CCN(C)c2cc3nc(O)cc(C(F)(F)F)c3cc21
-2.799341
CCC1CCNc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
-1.066947
CC1C(=O)C(C)(C)Nc2ccc3c(c21)/C(=C/c1cccc(F)c1)Oc1ccccc1-3
-2.748188
CC(C)C1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
-1.113943
O=C1C=C2CCc3cc(O)ccc3[C@]2(Cc2ccccc2)CC1
-2.255273
C[C@H]1Nc2cc3c(cc2C1(C)C)c(C(F)(F)F)cc(=O)n3C
-0.954243
Oc1ccc2c(c1)CC[C@@H]1C[C@@](O)(C#CCl)CC[C@@]21Cc1ccccc1
-2.113943
CCn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N[C@@H]1CCCC[C@H]31
-2.287802
C[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2[C@H]1C
-0.778151
C[C@H]1CC[C@@H]2[C@H](C1)c1cc3c(C(F)(F)F)cc(=O)n(C)c3cc1N2C
-1.892095
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
-0.939519
C[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
-1
CCCN1c2cc3c(cc2[C@H]2CCCC[C@H]21)c(C(F)(F)F)cc(=O)n3C
-1.799341
O=C1CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
-3.113943
Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)NCC3
-1.78533
CC1(C)CCC[C@@H]2c3cc4c(C(F)(F)F)cc(O)nc4cc3N[C@@H]21
-1.897627
Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NCC3
-1.612784
CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(O)cc3CC[C@@H]2C1
-2.812913
CC1(C)CNc2cc3nc(O)cc(C(F)(F)F)c3cc21
-1.447158
Oc1cc(C(F)(F)F)c2cc3c(cc2n1)N[C@@H]1CCCC[C@H]31
-0.69897
Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N[C@@H]1CCCC[C@]31C
-0.954243
CN1c2cc3c(cc2[C@H]2CCCC[C@H]21)c(C(F)(F)F)cc(=O)n3C
-1
C[C@H]1N(C)c2cc3c(cc2C1(C)C)c(C(F)(F)F)cc(=O)n3C
-1.518514
CN1c2cc3c(cc2[C@@]2(C)CCCC[C@@H]12)c(C(F)(F)F)cc(=O)n3C
-1.986772
CC1(C)CCC[C@]2(C)c3cc4c(C(F)(F)F)cc(O)nc4cc3N[C@H]12
-1.886491
CN1c2cc3c(cc2[C@H]2CCCC(C)(C)[C@H]21)c(C(F)(F)F)cc(=O)n3C
-1.770852
CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
-1.954243
C[C@H]1Nc2cc3c(cc2[C@H]1C)c(C(F)(F)F)cc(=O)n3C
-1
C[C@H]1CC[C@H]2Nc3cc4nc(O)cc(C(F)(F)F)c4cc3[C@H]2C1
-1.361728
C[C@@H]1Cc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc2N1
-0.954243
C[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C1(C)C
-1.322219
Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N[C@@H]1CCCC[C@H]31
-0.60206
CN1CCc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc21
-2.222716
C[C@@H]1CNc2cc3nc(O)cc(C(F)(F)F)c3cc21
-1.230449
C[C@]12CCCC[C@H]1Nc1cc3nc(O)cc(C(F)(F)F)c3cc12
-1.322219
C[C@H]1CC[C@H]2Nc3cc4c(cc3[C@H]2C1)c(C(F)(F)F)cc(=O)n4C
-1.973128
C=C1CCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
-3.283979
C=C1C[C@H](CO)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
-3.833147
C=C1C=C(C)CC(C)(C)C1(O)Cc1ccc([N+](=O)[O-])cc1
-3.809829
C=C1C[C@H](C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O
-3.056524
C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1OC(C)=O
-3.288249
C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])c(C)c1
-3.431042
C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])cc1
-3.799547
C=C1CC[C@H](O)C/C1=C/C=C1\CCCC2(C)C1CCC2C(C)/C=C/C(C)C(C)C
-0.041393
C=C1C=CCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
-3.181272
C=C1C[C@H](C)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
-2.842609
C=C1C=C(C)CC(C)(C)C1C/C=C/c1cc(OC)c(Br)cc1O
-3.365113
C=C1C=C(C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
-3.175222
COc1cc(CC2C(C)(C)CC(C)=CC23CC3)c(OC(C)=O)cc1Br
-3.478278
C=C1[C@@H](Cc2cc(OC)c(Br)cc2O)C(C)(C)CC[C@@]1(C)O
-3.823605
C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1O
-3.161068
C=C1C(C)=CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
-3.805297
C=C1C=C(C)C(Cc2cc(OC)c(Br)cc2O)C(C)(C)C1
-3.20167
CC1CC(C)(C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
-1.880814
CC1=CC(C)(C)Nc2cc3nc(O)cc(C)c3cc21
-1.792392
CC1(C)Cc2cc3c(C(F)(F)F)cc(O)nc3cc2NC1(C)C
-2.276462
CC1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2NC1(C)C
-1.863323
CCC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
-1.462398
Oc1cc(C(F)(F)F)c2cc3c(cc2n1)NC1(CCCCC1)CC3
-0.954243
CCC1(C)CCc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc2N1C
-1
CCC1(CC)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
-2.0086
CCn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)NC(C)(C)C=C3C
-2.826075
Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)NC(C)(C)CC3
-1.748188
CCC1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2NC1(C)C
-2.399674
CCCC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
-1.838849
CC1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC(C)(C)C1(C)C
-2.553883
Cn1c(=O)cc(C(F)(F)F)c2cc3c(cc21)N1CCCC1(C)CC3
-1.892095
CN1c2cc3c(cc2CCC1(C)C)c(C(F)(F)F)cc(=O)n3C
-1.230449
CC1=CC(C)(C)Nc2c1cc1c(C(F)(F)F)cc(=O)n(C)c1c2C
-2.941511
Cc1c2c(cc3c(C(F)(F)F)cc(O)nc13)C(C)CC(C)(C)N2
-1.929419