H

N
H N
N R1
N H
R1 N
R4 N
R1
R4
R2
S R3
R2
HN
R3 R3 R2

H
N
N
R1

R2 O

H
N
N
R1 O

N N

R2 R6
S R4 R5
R3
IC 50 Training set Test set
0.042 0.042 0.048
0.048 0.061 0.18
0.061 0.40 0.50
0.18 0.60 0.70
0.40 0.102 0.108
0.50 0.143 0.147
0.60 0.180 0.190
0.70 0.190 0.212
0.102 0.459 0.665
0.108 0.824 1.005
0.143 1.05 1.20
0.147 1.40 2.777
0.180 2.84 3.40
0.190 4.081 5.47
0.190 7.04 7.48
0.212 9.20 12.285
0.459 12.54 14.10
0.665 16.64 22.795
0.824 24.158
1.005
1.05
1.20
1.40
2.777
2.84
3.40
4.081
5.47
7.04
7.48
 9.20
12.285
12.54
14.10
16.64
22.795
24.158

index balabanj bertz CT Chi0 Chi0n MolWt Chi1 Chi1n MolMR Chi2n Kappa1 Chi3n Kappa2 Chi4n Kappa3 MolLogP
1 1.865 756.675 12.82 10.22 248.285 9.326 6.277 73.931 4.807 10.38 3.662 3.72 2.727 1.48 3.354
1 1.564 923.369 16.803 13.919 332.407 12.31 8.756 99.013 6.69 14.544 5.24 5.635 3.992 2.31 2.763
1 1.398 979.793 18.38 16.126 358.489 13.17 9.846 109.777 8.043 16.723 5.967 6.625 4.381 3.09 3.704
1 1.428 979.793 18.38 16.126 358.489 13.17 9.846 109.777 8.043 16.723 5.972 6.625 4.355 3.09 3.704
1 1.277 928.889 17.51 15.463 342.486 12.776 9.987 106.412 8.207 15.87 6.393 6.425 5.04 2.778 5.806

min 1.277 756.675 12.82 10.22 248.285 9.326 6.277 73.931 4.807 10.38 3.662 3.72 2.727 1.48 3.354
max 1.865 979.793 18.38 16.126 358.489 13.17 9.987 109.777 8.207 16.723 6.393 6.625 5.04 3.09 5.806