Datasets:
ivanovaml
/
G9a_onlyInhibitors_targetEfficacy_withAqueousSolubility

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Unnamed: 0
int64
0
3.89k
Efficacy
float64
62
290
MW
float64
97.1
576
TPSA
float64
3.2
206
XL
float64
-3.7
6
HAC
int64
7
42
HBDC
int64
0
7
HBAC
int64
1
11
RBC
int64
0
11
CBUC
int64
1
1
MMX6
float64
1.96
22.9
MMX
float64
2.61
22.9
SX6
float64
-1.21
1.22
SX
float64
-0.88
1.06
MMY6
float64
0.75
18.6
MMY
float64
1.95
18.6
SY6
float64
-1.31
1.47
SY
float64
-1.07
1.02
Volume_1
float64
0
1.56k
Volume_2
float64
0
10.4
MMX6_3D
float64
2.15
18.4
MMX_3D
float64
4.59
21.2
SX6_3D
float64
-1.47
1.36
SX_3D
float64
-0.92
0.89
MMY6_3D
float64
0.39
11.3
MMY_3D
float64
3.02
12.8
SY6_3D
float64
-2.09
1.92
SY_3D
float64
-1.11
1.25
MMZ6_3D
float64
0
6.91
MMZ_3D
float64
0
8.55
SZ6_3D
float64
-3.1
3.85
SZ_3D
float64
-5.39
3.89
Volume_1_3D
float64
0
2.78k
XY_3D_volume
float64
0
71
XZ_3D_volume
float64
0
589
YZ_3D_volume
float64
0
609
C_relative
float64
0.17
0.56
H_relative
float64
0.14
0.61
O_relative
float64
0
0.25
S_relative
float64
0
0.2
N_relative
float64
0
0.33
Br_relative
float64
0
0.1
Cl_relative
float64
0
0.21
F_relative
float64
0
0.25
C
float64
20.8
86.1
H
float64
0.89
10.7
O
float64
0
39.1
S
float64
0
54
N
float64
0
51.8
Br
float64
0
47.1
Cl
float64
0
47
F
float64
0
36.9
C_rel_2D
float64
0.16
25.3
allAtoms_rel_2D
float64
0.16
6.4
C_rel_XY_3D
float64
0.58
14.7
allAtoms_rel_XY_3D
float64
0.8
4.97
C_rel_XZ_3D
float64
1
16.2k
allAtoms_rel_XZ_3D
float64
0.91
16.9k
C_rel_YZ_3D
float64
0.26
9.39k
allAtoms_rel_YZ_3D
float64
0.68
9.84k
Similarity
float64
0.01
0.17
Solubility_at_pH_7_4
float64
0.1
68.8
Similarity_1
float64
0.04
0.55
Similarity_2
float64
0.04
0.61
Similarity_3
float64
0.05
0.55
C_rel**MMY6_3D
float64
0
0.56
C_rel**MMZ6_3D
float64
0
1
mean_C_rel**MM6_3D
float64
0
0.13
mean_C_rel**C_rel_3D
float64
0
0.44
mean_C**SX6_S
float64
0
236
mean_H_rel**MM_3D
float64
0
0.02
mean_H_rel**allAtoms_rel_3D
float64
0
0.49
mean_H**SX6_S
float64
0.13
4.85
3,700
98.3314
299.76
80.2
2.9
20
1
7
5
1
11.162
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0.508955
0.699209
2.12741
1.393126
8.164976
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3.83799
1.83841
0.076
38.8
0.199
0.181
0.183
0.051789
0.462372
0.001839
0.029033
0.687564
0.000114
0.114002
1.277649
3,799
117.055
190.2
70.7
0
14
2
3
1
1
6.2415
6.502
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0.170028
2.9946
5.3992
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13.102906
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8.3118
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1.646099
0.726118
0.025636
0.38
0.42
0.04
0
0.17
0
0
0
56.83
5.3
8.41
0
29.46
0
0
0
2.084252
1.204252
1.587048
1.433316
264.157658
4.383861
166.445946
3.058544
0.04
28.5
0.274
0.326
0.332
0.028006
0.978749
0.003433
0.071775
5.646271
0.000739
0.127041
0.689879