Datasets:
maomlab
/
FSMol

Dataset card Data Studio Files Community
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SMILES
string
Y
int64
Assay_ID
string
RegressionProperty
float64
LogRegressionProperty
float64
Relation
string
COc1cc(OC)cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
1
CHEMBL1803222
4.3
8.366532
=
COc1cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc(OC)c1OC
1
CHEMBL1803222
4
8.39794
=
O=C1NCCN1c1ccc(S(=O)(=O)Oc2cc(Cl)cc(Cl)c2)cc1
1
CHEMBL1803222
8.2
8.086186
=
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc(F)c(F)c2)cc1
1
CHEMBL1803222
47
7.327902
=
O=C1NCCN1c1ccc(S(=O)(=O)Oc2cc(F)cc(F)c2)cc1
1
CHEMBL1803222
15
7.823909
=
O=C1NCCN1c1ccc(S(=O)(=O)Oc2cc(F)c(F)c(F)c2)cc1
1
CHEMBL1803222
43
7.366532
=
Cc1cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)ccc1[N+](=O)[O-]
1
CHEMBL1803222
100
7
=
Cc1cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)ccc1N
1
CHEMBL1803222
360
6.443697
=
CCc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
1
CHEMBL1803222
120
6.920819
=
CCCc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
1
CHEMBL1803222
59
7.229148
=
CCC(C)c1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
1
CHEMBL1803222
830
6.080922
=
CCOc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
1
CHEMBL1803222
39
7.408935
=
CCCOc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
1
CHEMBL1803222
96
7.017729
=
CCCCOc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
1
CHEMBL1803222
530
6.275724
=
CC(C)(C)[Si](C)(C)Oc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
1
CHEMBL1803222
1,000
6
>
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1
1
CHEMBL1803222
58
7.236572
=
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1
1
CHEMBL1803222
89
7.05061
=
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc(I)cc2)cc1
1
CHEMBL1803222
110
6.958607
=
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
1
CHEMBL1803222
570
6.244125
=
Nc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
1
CHEMBL1803222
920
6.036212
=
Cc1ccc2cccc(OS(=O)(=O)c3ccc(N4CCNC4=O)cc3)c2n1
1
CHEMBL1803222
130
6.886057
=
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc3[nH]ccc3c2)cc1
1
CHEMBL1803222
65
7.187087
=
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccccn2)cc1
1
CHEMBL1803222
290
6.537602
=
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccncc2)cc1
1
CHEMBL1803222
1,000
6
>
O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc(-n3ccnc3)cc2)cc1
1
CHEMBL1803222
1,000
6
>
Cc1ccccc1OS(=O)(=O)c1ccc(N2CCCNC2=O)cc1
1
CHEMBL1803222
1,000
6
>
CCc1ccccc1OS(=O)(=O)c1ccc(N2CCCNC2=O)cc1
1
CHEMBL1803222
1,000
6
>
CCCc1ccccc1OS(=O)(=O)c1ccc(N2CCCNC2=O)cc1
1
CHEMBL1803222
1,000
6
>
Cc1ccc(OS(=O)(=O)c2ccc(N3CCCNC3=O)cc2)c(C)c1
1
CHEMBL1803222
1,000
6
>
O=C1NCCCN1c1ccc(S(=O)(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1
1
CHEMBL1803222
1,000
6
>
O=C1NCCCN1c1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2Cl)cc1
1
CHEMBL1803222
1,000
6
>
Cc1cccc(OS(=O)(=O)c2ccc(N3CCCNC3=O)cc2)c1
1
CHEMBL1803222
1,000
6
>
COc1cccc(OS(=O)(=O)c2ccc(N3CCCNC3=O)cc2)c1
1
CHEMBL1803222
1,000
6
>
O=C1NCCCN1c1ccc(S(=O)(=O)Oc2cccc(F)c2)cc1
1
CHEMBL1803222
1,000
6
>
COc1cc(OS(=O)(=O)c2ccc(N3CCCNC3=O)cc2)cc(OC)c1OC
1
CHEMBL1803222
240
6.619789
=
Cc1ccc(OS(=O)(=O)c2ccc(N3CCCNC3=O)cc2)cc1
1
CHEMBL1803222
1,000
6
>
O=C1NCCCN1c1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1
1
CHEMBL1803222
1,000
6
>
O=C1NCCCN1c1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1
1
CHEMBL1803222
1,000
6
>
O=C(NCCCl)Nc1cccc(CCCCCO)c1
1
CHEMBL1803222
230
6.638272
=
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
1
CHEMBL1803222
4.3
8.366532
=
CN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
1
CHEMBL831692
80
7.09691
=
CCN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
1
CHEMBL831692
19
7.721246
=
CCC[C@@H]1CN2C(=N1)N(CC)C(=O)c1nc(Cc3ccccc3)n(Cc3ccccc3)c12
1
CHEMBL831692
35
7.455932
=
CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](c3ccccc3)N=C12
1
CHEMBL831692
40
7.39794
=
CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
32
7.49485
=
CC[C@@H]1CN2C(=N1)N(CC)C(=O)c1[nH]c(Cc3ccccc3)nc12
1
CHEMBL831692
33
7.481486
=
CCC[C@@H]1CN2C(=N1)N(CC)C(=O)c1[nH]c(Cc3ccccc3)nc12
1
CHEMBL831692
60
7.221849
=
CCN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C[C@@H](C(C)C)N=C12
1
CHEMBL831692
28
7.552842
=
CCN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
4.5
8.346787
=
CN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
100
7
=
CC(C)N1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C[C@@H](Cc3ccccc3)N=C21
1
CHEMBL831692
22
7.657577
=
CCN1C(=O)c2ncn(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
200
6.69897
=
CCN1C(=O)c2nc(Cl)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
60
7.221849
=
CCN1C(=O)c2nc(Br)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
145
6.838632
=
CCN1C(=O)c2nc(C#Cc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
33
7.481486
=
CCN1C(=O)c2nc(CCc3ccccc3)n(Cc3ccccc3)c2N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
74
7.130768
=
CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccc(OC)cc3)c2N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
38
7.420216
=
CCN1C(=O)c2nc(Br)n(Cc3ccc(OC)cc3)c2N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
48
7.318759
=
CCN1C(=O)c2nc(C#Cc3ccccc3)n(Cc3ccc(OC)cc3)c2N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
20
7.69897
=
CCN1C(=O)c2nc(Cc3ccccc3)n(Cc3ccc(O)cc3)c2N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
28
7.552842
=
CCN1C(=O)c2nc(Br)n(Cc3ccc(O)cc3)c2N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
7.8
8.107905
=
CCN1C(=O)c2nc(C#Cc3ccccc3)n(Cc3ccc(O)cc3)c2N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
6.5
8.187087
=
CCN1C(=O)c2c(nc(C#Cc3ccccc3)n2Cc2ccccc2)N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
40
7.39794
=
CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(OC)cc2)N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
130
6.886057
=
CCN1C(=O)c2c(nc(Br)n2Cc2ccc(OC)cc2)N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
23
7.638272
=
CCN1C(=O)c2c(nc(C#Cc3ccccc3)n2Cc2ccc(OC)cc2)N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
14
7.853872
=
CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
29
7.537602
=
CCN1C(=O)c2c(nc(Br)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
2.5
8.60206
=
CCN1C(=O)c2c(nc(C#Cc3ccccc3)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
5.3
8.275724
=
CCN1C(=O)c2c(nc(Cl)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
2.3
8.638272
=
CCN1C(=O)c2c(nc(C)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
15
7.823909
=
CCN1C(=O)c2c(nc(I)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
1
CHEMBL831692
3.3
8.481486
=
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
1
CHEMBL831692
3.5
8.455932
=
CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12
1
CHEMBL831692
0.2
9.69897
=
CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
1
CHEMBL831692
4
8.39794
=
CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)Cc1ccccc1
0
CHEMBL871439
24
7.619789
=
N=C(N)NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O
1
CHEMBL871439
89
7.05061
=
N=C(N)NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1
0
CHEMBL871439
26
7.585027
=
N=C(N)NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2CN1
0
CHEMBL871439
48
7.318759
=
CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
0
CHEMBL871439
63
7.200659
=
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
0
CHEMBL871439
38
7.420216
=
N=C(N)NCCC[C@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O
1
CHEMBL871439
108
6.966576
=
N=C(N)NCCC[C@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1
1
CHEMBL871439
102
6.9914
=
N=C(N)NCCC[C@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2CN1
1
CHEMBL871439
96
7.017729
=
CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
1
CHEMBL871439
109
6.962574
=
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
1
CHEMBL871439
109
6.962574
=
N=C(N)NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O
0
CHEMBL871439
45
7.346787
=
N=C(N)NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCCCN1
0
CHEMBL871439
13
7.886057
=
N=C(N)NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2CN1
1
CHEMBL871439
104
6.982967
=
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
0
CHEMBL871439
46
7.337242
=
CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@H]1CCCN=C(N)N
0
CHEMBL871439
60
7.221849
=
N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@H](N)Cc1ccccc1
1
CHEMBL871439
90
7.045757
=
CC(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
0
CHEMBL871439
19
7.721246
=
N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)CCc1ccccc1
0
CHEMBL871439
19
7.721246
=
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
1
CHEMBL871439
95
7.022276
=
N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1
0
CHEMBL871439
64
7.19382
=
N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1
0
CHEMBL871439
69
7.161151
=
N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1
0
CHEMBL871439
41
7.387216
=
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
1
CHEMBL871439
130
6.886057
=
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccc3ccccc3c2)C[C@@H]1CCCN=C(N)N
1
CHEMBL871439
97
7.013228
=