Datasets:
HR-machine
/
Lipo

Dataset card Data Studio Files
xet
 Community
1
smiles
stringlengths
11
267
CMPD_CHEMBLID
stringlengths
7
13
exp
float64
-1.5
4.5
FC(F)(F)c1cccc(c1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3
CHEMBL1209586
3.12
Fc1ccc(cc1F)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3
CHEMBL1209656
2.84
CCCS(=O)(=O)c1ccc(cc1)C(CNS(=O)(=O)c2ccc(cc2)C(F)(F)F)N3CCCCCC3
CHEMBL1209820
3.32
Fc1ccc(cc1Cl)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3
CHEMBL1209657
3.98
Clc1cccc(c1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3
CHEMBL1209587
3.39
FC(F)(F)Oc1ccccc1S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3
CHEMBL1209583
4.09
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3)cn2
CHEMBL2086675
3.4
Cc1cc(COc2cnc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C)ccn1
CHEMBL2086676
3.7
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OCC(F)F
CHEMBL2086688
2.3
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OC(C)(C)C
CHEMBL2086684
3.33
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OCC(F)(F)F
CHEMBL2086687
3
COc1cnccc1COc2cnc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C
CHEMBL2086678
3.8
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3F)cn2
CHEMBL2086679
3.6
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3C#N)cn2
CHEMBL2086680
2.81
Cc1cnccc1COc2cnc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C
CHEMBL2086677
3.8
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3c(F)cncc3F)cn2
CHEMBL2086682
3.7
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)C(=O)OC(C)(C)C#N
CHEMBL2086686
2.3
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3S(=O)(=O)C)cn2
CHEMBL2086681
2.4
Nc1ccc2ncccc2c1
CHEMBL99408
1.33
Oc1c(I)cc(I)c2cccnc12
CHEMBL86754
2.19
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
CHEMBL1535
0.77
Nc1ccc2ccccc2n1
CHEMBL61236
1.7
NC(=O)c1cc2ccccc2nc1N
CHEMBL206956
1.07
OC(=O)c1ccc2cccc(O)c2n1
CHEMBL1368601
3.3
[O-][N+](=O)c1cccc2ccc(nc12)C(Cl)(Cl)Cl
CHEMBL2042558
3.7
c1ccc2ncccc2c1
CHEMBL14474
2.09
Oc1cccc2ccc(nc12)C#N
CHEMBL2321985
1.81
CCOC(=O)c1cnc2c(N)cccc2c1O
CHEMBL103482
0.9
CCN(CC)CCCNCc1cc(Cl)c2cccnc2c1O
CHEMBL2110791
0.72
Oc1ccnc2ccccc12
CHEMBL1232567
0.8
CC(C)NC[C@H](O)COc1cccc2ccccc12
CHEMBL452861
0.99
COc1ccc2cc(CCC(=O)C)ccc2c1
CHEMBL1070
3.06
Oc1cccc2ccccc12
CHEMBL122617
2.5
COc1ccc2cc(ccc2c1)C(C)C(=O)O
CHEMBL12952
0.23
COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O
CHEMBL154
0.13
CN(C)c1cccc2c(cccc12)S(=O)(=O)N(C)CC(=O)O
CHEMBL1230668
-1.45
CN(C)c1cccc2c(cccc12)S(=O)(=O)N
CHEMBL119489
1.95
Oc1ccc(Br)c2ccccc12
CHEMBL1822878
4.3
c1ccc2ccccc2c1
CHEMBL16293
3.29
CC(C)NC[C@@H](O)COc1cccc2ccccc12
CHEMBL275742
1.13
CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12
CHEMBL822
2.83
CN(C)CCOc1cc(NS(=O)(=O)c2c(Cl)cc(cc2Cl)C(F)(F)F)ccc1Cl
CHEMBL1164033
2.99
CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c2ccc(Cl)cc2
CHEMBL1536083
4.03
OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F
CHEMBL62136
4.5
ONC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
CHEMBL98345
0.75
CNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c2ccc(Cl)cc2
CHEMBL252083
3
COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)N(C)c2ccccc2
CHEMBL1951164
1.1
CCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c2ccc(Cl)cc2
CHEMBL402561
3.4
COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)N(C(C)C)c2ccccc2
CHEMBL1951165
1.6
Fc1ccc(F)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
CHEMBL192666
2.9
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccc2)C(F)(F)F
CHEMBL163711
3.07
CC(=O)Nc1ccc2nc(cc(O)c2c1)c3cccc(F)c3
CHEMBL115022
2.41
COc1cccc2c(O)cc(nc12)c3ccccc3
CHEMBL15706
2.3
COc1ccc(cc1)c2cc(O)c3cc(Cl)ccc3n2
CHEMBL14323
2.7
COc1cccc(c1)c2cc(O)c3cc(NC(=O)C)ccc3n2
CHEMBL325681
2.41
Oc1cc(nc2ccccc12)c3ccccc3
CHEMBL277148
2.54
OC(=O)c1cc(nc2ccccc12)c3ccccc3
CHEMBL348000
-0.7
Nc1cc(nc2ccccc12)c3ccccc3
CHEMBL50608
2.2
Oc1ccc(cc1)c2ccc3cc(O)ccc3n2
CHEMBL59438
3.1
c1ccc(cc1)c2ccc3ccccc3n2
CHEMBL89786
4
Oc1cccc2nc(cc(O)c12)c3ccccc3
CHEMBL365458
3.37
NS(=O)(=O)c1nc2ccccc2s1
CHEMBL168552
1.35
CCCSc1nc2ccc(NC(=O)CCC(=O)O)cc2s1
CHEMBL2059000
0.5
Nc1nc2ccc(F)cc2s1
CHEMBL98406
2.2
CCOc1ccc2nc(N)sc2c1
CHEMBL565755
2.4
NCCc1ccc(O)c2nc(O)sc12
CHEMBL17357
0.33
CCOc1ccc2nc(NC(=O)CC)sc2c1
CHEMBL583390
3.4
CCCSc1nc2ccc(NC(=O)CCNC(=O)N)cc2s1
CHEMBL2059005
2.9
Nc1nc2ccccc2s1
CHEMBL329785
2
Cc1nc2ccc(NC(=O)CCNC(=O)N)cc2s1
CHEMBL2059004
0.9
Nc1nc2ccc(OC(F)(F)F)cc2s1
CHEMBL744
3.34
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(C)(C)C
CHEMBL1950851
3.12
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2)C1)C(C)(C)C
CHEMBL1950842
1.46
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(cc2)C(F)(F)F)C1)C(C)(C)C
CHEMBL1950860
2.85
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(OC)cc2)C1)C(C)(C)C
CHEMBL1950854
1.45
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(O)cc2)C1)C(C)(C)C
CHEMBL1950858
0.77
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Br)cc2)C1)C(C)(C)C
CHEMBL1950856
2.92
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C)cc2)C1)C(C)(C)C
CHEMBL1950857
2.05
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(cc2)[N+](=O)[O-])C1)C(C)(C)C
CHEMBL1950859
1.54
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(C)(C)C
CHEMBL1950853
1.47
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2OC)C1)C(C)(C)C
CHEMBL1950852
1.61
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)c(Cl)c4
CHEMBL1288221
2.94
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)c(F)c4
CHEMBL1287892
2.17
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)cc4
CHEMBL1288164
2.01
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
CHEMBL1231626
2.78
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)cc4F
CHEMBL1288102
1.97
COc1ccc(cc1)c2cc3c(N[C@H]4CCCNC4)ncc(C(=O)N)c3s2
CHEMBL1288009
1.82
COc1cccc(c1)c2cc3c(N[C@H]4CCCNC4)ncc(C(=O)N)c3s2
CHEMBL1287979
1.82
NC(=O)c1ccc(cc1)c2cc3c(N[C@H]4CCCNC4)ncc(C(=O)N)c3s2
CHEMBL1288278
0.28
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)c(F)c4
CHEMBL1288103
2.76
Clc1cccc2cn[nH]c12
CHEMBL247367
2.33
Fc1ccc2cn[nH]c2c1
CHEMBL247366
2.3
Nc1n[nH]c2c(Cl)cccc12
CHEMBL1980161
1.7
Clc1ccc2[nH]ncc2c1
CHEMBL246746
2.44
[O-][N+](=O)c1ccc2[nH]ncc2c1
CHEMBL165372
2.2
c1ccc2[nH]ncc2c1
CHEMBL86795
1.9
Clc1cccc2[nH]ncc12
CHEMBL246533
2.5
Nc1ccc2cn[nH]c2c1
CHEMBL594707
0.52
COc1cccc2[nH]ncc12
CHEMBL15932
2.1
NC(=O)c1cc(F)cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1
CHEMBL1224139
2.14