Table 1 Structural formula, GI₅₀, and pGI₅₀ of the data set

1ⁿ

C₃₃H₄₃ClN₈O₄S

0.023

7.6383

2

C₂₈H₃₄ClN₇O₆S₂

0.04

7.398

3

C₂₈H₃₄ClN₇O₄S

0.043

7.3665

4

C₂₉H₃₆ClN₇O₄S

0.015

7.8239

5

C₃₀H₃₈ClN₇O₄S

0.025

7.6021

6

C₃₀H₃₈ClN₇O₅S

0.041

7.3872

7

C₃₃H₄₂ClN₇O₄S

0.077

7.1135

8 ⁿ

C₂₇H₃₁ClN₆O₅S

1.2

5.9208

9

C₂₈H₃₃ClN₆O₄S

0.24

6.6198

10

C₃₂H₄₁ClN₈O₃S

7.1

5.1487

11

C₃₁H₄₀ClN₇O₄S

0.3

6.5229

12

C₃₄H₄₆N₈O₄S

0.027

7.5686

13

C₃₀H₃₉N₇O₄S

0.043

7.3665

14

C₂₉H₃₇N₇O₄S

0.19

6.7212

15

C₂₆H₂₇ClF₃N₇O₂

0.26

6.5850

16

C₂₅H₂₆Cl₂FN₇O₂

0.1

7.0000

17

C₂₅H₂₆ClF₂N₇O₂

0.13

6.8861

18

C₂₄H₂₈ClN₇O₂S

0.22

6.6576

19 ⁿ

C₃₀H₃₇ClN₈O₃

0.95

6.0223

20

C₂₇H₂₉ClF₃N₇O₂

1.8

5.7447

21

C₂₇H₃₃ClN₈O₄S

0.031

7.5086

22

C₂₈H₃₅ClN₇O₃P

0.026

7.5850

23

C₂₉H₃₇ClN₇O₃P

0.22

6.6576

24

C₂₆H₃₀ClN₆O₄P

0.78

6.1079

25

C₂₇H₃₃ClN₇O₅PS

0.89

6.0506

26

C₃₂H₄₁ClN₇O₃P

0.041

7.3872

27

C₂₇H₃₁ClN₈O₃

0.05

7.3010

28 ⁿ

C₂₉H₃₅ClN₈O₃

0.079

7.1024

29

C₂₈H₃₁ClN₈O₄

0.25

6.6021

30

C₃₂H₄₀ClN₉O₃

0.21

6.6778

31

C₂₇H₂₉ClN₈O₂

0.44

6.3566

32

C₂₈H₃₁ClN₈O₂

0.43

6.3665

33

C₂₅H₂₄ClN₇O₃

1.2

5.9208

34 ⁿ

C₃₁H₃₆ClN₉O₂

0.2

6.6989

35

C₂₉H₃₈ClN₇O₄S

0.7

6.1549