Datasets:
maomlab
/
FSMol

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1
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SMILES
string
Y
int64
Assay_ID
string
RegressionProperty
float64
LogRegressionProperty
float64
Relation
string
C(#Cc1ccc2ccccc2n1)c1cncnc1
0
CHEMBL2345734
22.45
7.648784
=
Fc1cnc(C#Cc2ccc3ccccc3n2)nc1
0
CHEMBL2345734
15.59
7.807154
=
FC(F)(F)c1ccnc(C#Cc2ccc3ccccc3n2)n1
0
CHEMBL2345734
15.87
7.799423
=
C(#Cc1ncccn1)c1ccc2ccccc2n1
0
CHEMBL2345734
28.63
7.543179
=
COc1cccc(C#Cc2ccc3ccccc3n2)n1
0
CHEMBL2345734
48.62
7.313185
=
Fc1cccc(C#Cc2ccc3ccccc3n2)n1
0
CHEMBL2345734
46.9
7.328827
=
N#Cc1cccc(C#Cc2ccc3ccccc3n2)n1
1
CHEMBL2345734
64.82
7.188291
=
FC(F)(F)c1cccc(C#Cc2ccc3ccccc3n2)n1
0
CHEMBL2345734
28.66
7.542724
=
Cc1ccc(C#Cc2ccc3ccccc3n2)nc1
1
CHEMBL2345734
66.27
7.178683
=
Fc1ccc(C#Cc2ccc3ccccc3n2)nc1
1
CHEMBL2345734
63.29
7.198665
=
FC(F)(F)c1ccc(C#Cc2ccc3ccccc3n2)nc1
1
CHEMBL2345734
50.66
7.295335
=
Cc1ccnc(C#Cc2ccc3ccccc3n2)c1
1
CHEMBL2345734
66.48
7.177309
=
N#Cc1ccnc(C#Cc2ccc3ccccc3n2)c1
1
CHEMBL2345734
76.09
7.118672
=
FC(F)(F)c1ccnc(C#Cc2ccc3ccccc3n2)c1
1
CHEMBL2345734
58.04
7.236273
=
Cc1cccnc1C#Cc1ccc2ccccc2n1
0
CHEMBL2345734
40.09
7.396964
=
Fc1cccnc1C#Cc1ccc2ccccc2n1
1
CHEMBL2345734
55.24
7.257746
=
FC(F)(F)c1cccnc1C#Cc1ccc2ccccc2n1
0
CHEMBL2345734
16.43
7.784362
=
Brc1cccc2nc(C#Cc3ccccn3)ccc12
1
CHEMBL2345734
77.52
7.110586
=
Clc1cccc2nc(C#Cc3ccccn3)ccc12
1
CHEMBL2345734
64.31
7.191721
=
Oc1cccc2nc(C#Cc3ccccn3)ccc12
0
CHEMBL2345734
22.15
7.654626
=
CC(C)(C)C(=O)Oc1cccc2nc(C#Cc3ccccn3)ccc12
1
CHEMBL2345734
62.44
7.204537
=
C(#Cc1ccc2ccccc2n1)c1ccccn1
1
CHEMBL2345734
76.66
7.115431
=
Brc1cccc2nc(C#Cc3cccnc3)ccc12
0
CHEMBL2345734
40.07
7.397181
=
Clc1cccc2nc(C#Cc3cccnc3)ccc12
0
CHEMBL2345734
28.35
7.547447
=
Oc1cccc2nc(C#Cc3cccnc3)ccc12
0
CHEMBL2345734
17.58
7.754981
=
CC(C)(C)C(=O)Oc1cccc2nc(C#Cc3cccnc3)ccc12
0
CHEMBL2345734
28.5
7.545155
=
CCOc1cccc2nc(C#Cc3cccnc3)ccc12
1
CHEMBL2345734
66.63
7.17633
=
COc1cccc2nc(C#Cc3cccnc3)ccc12
1
CHEMBL2345734
67.72
7.169283
=
C(#Cc1ccc2ccccc2n1)c1cccnc1
1
CHEMBL2345734
65.78
7.181906
=
Brc1cccc2nc(C#Cc3ccccc3)ccc12
0
CHEMBL2345734
20.67
7.68466
=
Clc1cccc2nc(C#Cc3ccccc3)ccc12
0
CHEMBL2345734
8.02
8.095826
=
Oc1cccc2nc(C#Cc3ccccc3)ccc12
0
CHEMBL2345734
24.32
7.614036
=
CC(C)(C)C(=O)Oc1cccc2nc(C#Cc3ccccc3)ccc12
0
CHEMBL2345734
23.77
7.623971
=
COc1cccc2nc(C#Cc3ccccc3)ccc12
1
CHEMBL2345734
68.03
7.1673
=
C(#Cc1ccc2ccccc2n1)c1ccccc1
1
CHEMBL2345734
67.71
7.169347
=
c1csc(-c2cc(NC34CC5CC(CC(C5)C3)C4)no2)c1
0
CHEMBL3772465
32
7.49485
=
CCCc1cc(CNC23CC4CC(CC(C4)C2)C3)no1
1
CHEMBL3772465
73
7.136677
=
c1c(CNC23CC4CC(CC(C4)C2)C3)noc1C1CC1
0
CHEMBL3772465
42
7.376751
=
C(NC12CC3CC(CC(C3)C1)C2)c1noc(C2CC2)n1
1
CHEMBL3772465
82
7.086186
=
c1c(CNC23CC4CC(CC(C4)C2)C3)noc1C1CCC1
0
CHEMBL3772465
42
7.376751
=
CC(C)c1cc(CNC23CC4CC(CC(C4)C2)C3)no1
1
CHEMBL3772465
66
7.180456
=
c1c(CNC23CC4CC(CC(C4)C2)C3)noc1C1CCCCC1
1
CHEMBL3772465
57
7.244125
=
c1csc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)no2)c1
1
CHEMBL3772465
66
7.180456
=
c1cc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cs1
0
CHEMBL3772465
47
7.327902
=
c1cc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)no2)cs1
1
CHEMBL3772465
74
7.130768
=
c1coc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)c1
0
CHEMBL3772465
47
7.327902
=
COc1ccsc1-c1cc(CNC23CC4CC(CC(C4)C2)C3)no1
0
CHEMBL3772465
39
7.408935
=
c1ccc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1
0
CHEMBL3772465
26
7.585027
=
Clc1ccccc1-c1cc(CNC23CC4CC(CC(C4)C2)C3)no1
1
CHEMBL3772465
84
7.075721
=
Clc1ccccc1-c1nc(CNC23CC4CC(CC(C4)C2)C3)no1
1
CHEMBL3772465
88
7.055517
=
Fc1cccc(F)c1-c1cc(CNC23CC4CC(CC(C4)C2)C3)no1
0
CHEMBL3772465
56
7.251812
=
COc1ccc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1
1
CHEMBL3772465
59
7.229148
=
COc1ccc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1
1
CHEMBL3772465
92
7.036212
=
COc1cccc(-c2cc(CNC34CC5CC(CC(C5)C3)C4)no2)c1
0
CHEMBL3772465
39
7.408935
=
COc1ccccc1-c1nc(CNC23CC4CC(CC(C4)C2)C3)no1
1
CHEMBL3772465
66
7.180456
=
COc1ccc(-c2nc(CNC34CC5CC(CC(C5)C3)C4)no2)c(OC)c1
1
CHEMBL3772465
76
7.119186
=
c1csc(-c2nnc(CNC34CC5CC(CC(C5)C3)C4)s2)c1
0
CHEMBL3772465
39
7.408935
=
O=C1C2CC3CC1CC(NCc1cc(-c4cccs4)on1)(C3)C2
0
CHEMBL3772465
31
7.508638
=
OC1C2CC3CC1CC(NCc1cc(-c4cccs4)on1)(C3)C2
0
CHEMBL3772465
10
8
=
CC1(O)C2CC3CC1CC(NCc1cc(-c4cccs4)on1)(C3)C2
0
CHEMBL3772465
27
7.568636
=
c1csc(-c2cc(CNC34CC5CC(C3)C3(CO3)C(C5)C4)no2)c1
1
CHEMBL3772465
72
7.142668
=
c1csc(-c2cc(CNC34CC5COC(CC(C5)C3)C4)no2)c1
1
CHEMBL3772465
58
7.236572
=
OC12CC3CC(C1)CC(NCc1cc(-c4cccs4)on1)(C3)C2
0
CHEMBL3772465
40
7.39794
=
COc1ccsc1-c1cc(CNC23CC4CC(CC(O)(C4)C2)C3)no1
0
CHEMBL3772465
33
7.481486
=
OC12CC3CC(O)(C1)CC(NCc1cc(-c4cccs4)on1)(C3)C2
1
CHEMBL3772465
69
7.161151
=
CN(C)CCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12
1
CHEMBL701039
33
7.481486
=
O=C(NCCNCCO)c1cccc2cc3ccccc3nc12
1
CHEMBL701039
240
6.619789
=
CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12
1
CHEMBL701039
15
7.823909
=
Cc1ccc2cc3cccc(C(=O)NCCN(C)C)c3nc2c1
1
CHEMBL701039
121
6.917215
=
COc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12
1
CHEMBL701039
58
7.236572
=
Cc1cccc2cc3cccc(C(=O)NCCN(C)C)c3nc12
1
CHEMBL701039
4.3
8.366532
=
Cc1c2ccccc2nc2c(C(=O)NCCN(C)C)cccc12
1
CHEMBL701039
150
6.823909
=
CN(C)CCCCCNC(=O)c1cccc2cc3ccccc3nc12
1
CHEMBL701039
450
6.346787
=
Cc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3cc12
1
CHEMBL701039
37
7.431798
=
COc1ccc(C(=O)NCCN(C)C)c2nc3ccccc3cc12
1
CHEMBL701039
8.8
8.055517
=
CN(C)CCCNC(=O)c1cccc2cc3ccccc3nc12
1
CHEMBL701039
370
6.431798
=
CNCCNC(=O)c1cccc2cc3ccccc3nc12
1
CHEMBL701039
240
6.619789
=
CN(C)CCNC(=O)c1ccc2cc3ccccc3nc2c1
1
CHEMBL701039
8,100
5.091515
=
Cc1cccc2nc3c(C(=O)NCCN(C)C)cccc3cc12
1
CHEMBL701039
140
6.853872
=
CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12
1
CHEMBL701039
105
6.978811
=
CN(C)CCCCNC(=O)c1cccc2cc3ccccc3nc12
1
CHEMBL701039
160
6.79588
=
CN(C)CCNC(=O)c1cc(Cl)cc2cc3ccccc3nc12
1
CHEMBL701039
31
7.508638
=
COc1ccc2nc3c(C(=O)NCCN(C)C)cccc3cc2c1
1
CHEMBL701039
640
6.19382
=
COc1cccc2cc3cccc(C(=O)NCCN(C)C)c3nc12
1
CHEMBL701039
12
7.920819
=
NCCNC(=O)c1cccc2cc3ccccc3nc12
1
CHEMBL701039
275
6.560667
=
COc1ccc2cc3cccc(C(=O)NCCN(C)C)c3nc2c1
1
CHEMBL701039
210
6.677781
=
Cc1cc(C(=O)NCCN(C)C)c2nc3ccccc3cc2c1
1
CHEMBL701039
130
6.886057
=
Cc1ccc2cc3ccccc3nc2c1C(=O)NCCN(C)C
0
CHEMBL701039
12,700
4.896196
=
COc1cc(C(=O)NCCN(C)C)c2nc3ccccc3cc2c1
1
CHEMBL701039
30
7.522879
=
Cc1ccc2nc3c(C(=O)NCCN(C)C)cccc3cc2c1
1
CHEMBL701039
200
6.69897
=
CN(C)CCNC(=O)c1cccc2cc3cc(Cl)ccc3nc12
1
CHEMBL701039
250
6.60206
=
CN(C)CCNC(=O)c1cccc2cc3ccc(Cl)cc3nc12
1
CHEMBL701039
6.4
8.19382
=
CN(C)CCNC(=O)c1cccc2cc3c(Cl)cccc3nc12
1
CHEMBL701039
160
6.79588
=
CN(C)CCCCCCNC(=O)c1cccc2cc3ccccc3nc12
1
CHEMBL701039
550
6.259637
=
CCN(CC)CCNC(=O)c1cccc2cc3ccccc3nc12
1
CHEMBL701039
630
6.200659
=
CN(C)CCNC(=O)c1cccc2cc3cccc(Cl)c3nc12
1
CHEMBL701039
6.9
8.161151
=
CN(C)CCNC(=O)c1cccc2nc3ccccc3cc12
0
CHEMBL701039
17,900
4.747147
=
CN(C)CCNC(=O)c1ccc2nc3ccccc3cc2c1
1
CHEMBL701039
9,300
5.031517
=
Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cccc(Cl)c3n2C)c(C(=O)Nc2ccccc2)c2cccc(Cl)c21
0
CHEMBL843949
100,000
4
>
COc1cccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4cccc(OC)c4n3C)n(C)c12
1
CHEMBL843949
3,600
5.443697
=