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scikit-fingerprints
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MoleculeACE_chembl214_ki

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1
SMILES
stringlengths
16
156
Ki
float64
-4.8
1.85
C1=C(c2c[nH]c3ccccc23)CCN(Cc2cccs2)C1
-2.4843
COc1ccc2[nH]cc(C3=CCN(Cc4cccs4)CC3)c2c1
-2.1959
CCOc1ccc2[nH]cc(C3=CCN(Cc4cccs4)CC3)c2c1
-2.143015
CC(C)Oc1ccc2[nH]cc(C3=CCN(Cc4cccs4)CC3)c2c1
-2.330414
C1=C(c2c[nH]c3ccccc23)CCN(Cc2ccccc2)C1
-2.549003
COc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
-2.143015
CCOc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
-2.342423
CC(C)Oc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
-2.307496
COc1ccc(CN2CC=C(c3c[nH]c4ccccc34)CC2)cc1
-2.385606
COc1ccc(CN2CC=C(c3c[nH]c4ccc(OC)cc34)CC2)cc1
-2.127105
CCOc1ccc2[nH]cc(C3=CCN(Cc4ccc(OC)cc4)CC3)c2c1
-2.287802
COc1ccc(CN2CC=C(c3c[nH]c4ccc(OC(C)C)cc34)CC2)cc1
-2.577492
COc1cccc(CN2CC=C(c3c[nH]c4ccccc34)CC2)c1
-2.385606
COc1cccc(CN2CC=C(c3c[nH]c4ccc(OC)cc34)CC2)c1
-2.130334
CCOc1ccc2[nH]cc(C3=CCN(Cc4cccc(OC)c4)CC3)c2c1
-2.20412
COc1cccc(CN2CC=C(c3c[nH]c4ccc(OC(C)C)cc34)CC2)c1
-2.462398
CN1CCN2c3ncccc3Cc3ccccc3C2C1
-1.255273
Cn1cncc1-c1c[nH]c2ccc(C(N)=O)cc12
-2.342423
CCn1cncc1-c1c[nH]c2ccc(C(N)=O)cc12
-2.089905
CCn1cncc1-c1c[nH]c2ccc(I)cc12
-3.021189
COc1cc2c(cc1OC)C(=O)N(CCCCN1CCN(c3ccccn3)CC1)CCC2
-0.079181
COc1cccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc3c45)CC2)c1
-1.672098
COc1ccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc3c45)CC2)cc1
-2.463893
CCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc2c34)CC1
-1.342423
O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccn2)CC1
-1.50515
O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ncccn2)CC1
-1.973128
O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1
-3.976488
O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2cccc3cccnc23)CC1
-1.342423
CCOc1ccccc1N1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
-1.681241
O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccn2)CC1
-1.544068
O=[N+]([O-])c1ccccc1N1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
-2.683047
COc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
-1.30103
COc1cccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
-1.672098
COc1ccc(N2CCN(CCCCCCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
-3.552547
CCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
-1.447158
O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCN1CCN(c2ccccn2)CC1
-2.235528
O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1
-2.571709
COc1ccccc1N1CCN(CCCCCCn2c(=O)n3c4c(cccc42)CCC3)CC1
-1.278754
c1ccc(OCCNCC2(c3ccccc3)COCCO2)cc1
-2.429994
COc1ccccc1OCCNCC1(c2ccccc2)COCCO1
-1.880013
c1ccc(OCCNCC2OCCOC2(c2ccccc2)c2ccccc2)cc1
-1.449941
COc1ccccc1OCCNCC1OCCOC1(c1ccccc1)c1ccccc1
-0.599992
COc1cccc(OC)c1OCCNCC1OCCOC1(c1ccccc1)c1ccccc1
-1.820004
COc1ccccc1N1CCN(CC2COCC(c3ccccc3)(c3ccccc3)O2)CC1
-0.700011
COc1ccccc1N1CCN(CC2(c3ccccc3)COCCO2)CC1
-2.24
COc1ccccc1N1CCN(C[C@H]2OCCOC2(c2ccccc2)c2ccccc2)CC1
-1.079904
Cc1cc(Oc2nccc3occc23)ccc1-c1c(C)ncc2nccn12
-3.079181
Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
-3.838849
FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
-3.39794
FC(F)(F)c1cc(Oc2nccc3ccsc23)ccc1-c1cccc2nccn12
-3.568202
CCn1cncc1-c1c[nH]c2c(F)cc(I)cc12
-2.829947
CCn1cncc1-c1c[nH]c2ccc(OC)cc12
-2.820201
CCn1cncc1-c1c[nH]c2ccc(F)cc12
-3.369958
CCn1cncc1-c1c[nH]c2ccc(C)cc12
-3.330008
CCn1cncc1-c1c[nH]c2ccc(Cl)cc12
-3.959995
CCn1cncc1-c1c[nH]c2ccc(Br)cc12
-3.089905
CCn1cncc1-c1c[nH]c2ccc(C(F)(F)F)cc12
-3.639984
CCn1cncc1-c1c[nH]c2ccc(OC(F)(F)F)cc12
-3.519959
CCn1cncc1-c1c[nH]c2cccc(F)c12
-3.749968
Cn1cncc1-c1c[nH]c2ccc(Cl)c(F)c12
-3.369958
CCn1cncc1-c1c[nH]c2ccc(Cl)c(F)c12
-3.229938
Cn1cncc1-c1c[nH]c2ccc(Br)c(F)c12
-3.030195
CCn1cncc1-c1c[nH]c2ccc(Br)c(F)c12
-2.499687
Cn1cncc1-c1c[nH]c2ccc(Br)cc12
-3.089905
Cn1cncc1-c1c[nH]c2ccc(I)cc12
-2.920123
COc1ccc2[nH]cc(-c3cncn3C)c2c1F
-2.30103
CCn1cncc1-c1c[nH]c2ccc(OC)c(F)c12
-2.419956
Cn1cncc1-c1c[nH]c2ccc(C(N)=O)c(F)c12
-3.24005
CCn1cncc1-c1c[nH]c2ccc(C(N)=O)c(F)c12
-2.969882
CCn1cncc1-c1c[nH]c2ccc(I)c(F)c12
-2.770115
CC(C)CCO[C@H]1[C@H]2CCN(CCc3ccc4ccccc4c3)CCCCCCOCc3cn(nn3)C[C@@H](O2)[C@@H]2OC(C)(C)O[C@H]12
-2.491362
CC(C)CCO[C@H]1[C@H]2CCN(CCc3ccc4ccccc4c3)CC[C@H]3O[C@H](Cn4cc(nn4)COC[C@@H](O2)[C@@H]2OC(C)(C)O[C@H]12)[C@@H]1OC(C)(C)O[C@@H]1[C@H]3OCCC(C)C
-2.623249
COc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(OC)cc45)C3)c(=O)n3ccccc23)cc1
-1.792392
COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccc(C)cc5)c5ccccn5c4=O)C3)c2c1
-2.522444
COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccc(F)cc5)c5ccccn5c4=O)C3)c2c1
-2.448706
COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccc(Cl)cc5)c5ccccn5c4=O)C3)c2c1
-2.409933
COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5OC)c5ccccn5c4=O)C3)c2c1
-1.838849
COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5C)c5ccccn5c4=O)C3)c2c1
-2.677607
COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5F)c5ccccn5c4=O)C3)c2c1
-2.113943
COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5Cl)c5ccccn5c4=O)C3)c2c1
-2.245513
COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5)c5ccccn5c4=O)C3)c2c1
-2.416641
COc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(F)cc45)C3)c(=O)n3ccccc23)cc1
-2.146128
Cc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccc(F)cc45)C3)c(=O)n3ccccc23)cc1
-2.133539
O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccc(F)cc23)C1
-2.167317
O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccc(F)cc23)C1
-2.190332
COc1ccccc1-c1c(=O)n(CCCCN2CCCC(c3c[nH]c4ccc(F)cc34)C2)c(=O)n2ccccc12
-1.90309
Cc1ccccc1-c1c(=O)n(CCCCN2CCCC(c3c[nH]c4ccc(F)cc34)C2)c(=O)n2ccccc12
-2.575188
O=c1c(-c2ccccc2F)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccc(F)cc23)C1
-2.338456
O=c1c(-c2ccccc2Cl)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccc(F)cc23)C1
-2.577492
O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccc(F)cc23)C1
-2.320146
COc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccccc45)C3)c(=O)n3ccccc23)cc1
-1.623249
Cc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccccc45)C3)c(=O)n3ccccc23)cc1
-1.799341
O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
-1.662758
O=c1c(-c2ccc(Cl)cc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
-2.468347
COc1ccccc1-c1c(=O)n(CCCCN2CCCC(c3c[nH]c4ccccc34)C2)c(=O)n2ccccc12
-2.120574
Cc1ccccc1-c1c(=O)n(CCCCN2CCCC(c3c[nH]c4ccccc34)C2)c(=O)n2ccccc12
-2.0086
O=c1c(-c2ccccc2F)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
-1.724276
O=c1c(-c2ccccc2Cl)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
-1.69897
O=c1c(-c2ccccc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
-1.342423
COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
-3.323871