N

IC₅₀

log(RBI)

RBA (as in source)

log(RBA_pr)

Ref.

Scaf. (fig.1)

R1

R2

R3

R4

Double bond

Select by orientations (rank by MM-PBSA)

1

1

0.000

[6]

1

Me

H, H

-

1

2

0.021

-1.678

[6]

1

Me

H, H

-CHMe-(CH₂)₃-

1

3

0.0057

-2.244

[6]

1

Me

H, H

-CH₂-CMe=CMe-CH₂-

ND

4

0.25

-0.602

[6]

1

Me

H, αMe

-(CH₂)₄-

1

5

0.0138

-1.860

[6]

1

CH₂OH

H, H

-(CH₂)₄-

1

6

0.93

-0.032

[6]

1

Me

H, H

-(CH₂)₄-

1

7

0.122

-0.914

[6]

1

CHO

H, H

-(CH₂)₄-

1

8

0.041

-1.387

[6]

1

CH₂-O-C(₆)

H, H

-(CH₂)₄-

ND

9

0.0021

-2.678

[6]

1

CH=NO(CH₂)₃CO₂Me

H, H

-(CH₂)₄-

ND

10

0.019

-1.721

[6]

1

CH=CH₂

H, H

-(CH₂)₄-

1

11

0.027

-1.569

[6]

1

CH₂-CH₃

H, H

-(CH₂)₄-

1

12

0.0001

-4.000

[6]

1

Me

(Z)NO(CH₂)₃CO₂Me

-(CH₂)₄-

ND

13

0.86

-0.066

[6]

1

H

H, H

-CH₂-CH=CH-CH₂-

2

14

0.4

-0.398

[6]

1

Me

H, H

-CH₂-CH=CH-CH₂-

2

15

0.12

-0.921

[6]

2

H

=O

H

Me

4,5; 6,7

1

16

0.003

-2.523

[6]

2

H

OH

H

=O

ND

17

0.63

-0.201

[6]

2

H

=O

H

H

1,2

1

18

0.39

-0.409

[6]

2

H

=O

H

H

6,7

1

19

0.001

-3.000

[6]

2

H

=O

βH

H

1,2

1

20

0.0001

-4.000

[6]

Fig. 2

21

2.17

0.336

[6]

Fig. 2

22

0.19

-0.721

[6]

2

H

H

H

H

4,5

1

23

0.001

-3.000

[6]

2

H

H

αH

H

1

24

0.07

-1.155

[6]

2

H

H

βH

H

1

25

0.003

-2.523

[6]

Fig. 2

26

0.0012

-2.921

[6]

Fig. 2

27

0.32

-0.495

[6]

2

H

=O

H

H

1,2

1

28

1.2

0.933

[9]

3

Me

H

-

3

29

0.17

0.084

[9]

3

OMe

H

-

1

30

0.22

0.196

[9]

3

CH₂Cl

H

-

ND

31

0.71

0.705

[9]

3

Et

H

-

ND

32

0.37

0.422

[9]

3

CH₂CH₂Cl

H

-

1

33

0.4

0.456

[9]

3

CH=CH₂

H

-

3

34

0.79

0.751

[9]

3

C≡CH

H

-

ND

35

0.01

-1.146

[9]

3

CH₂OCH₃

H

-

ND

36

0.16

0.058

[9]

3

OMe

αCH₃

-

3

37

0.21

0.176

[9]

3

CN

H

-

ND

38

0.08

-0.243

[9]

3

CH=CH₂

αCH₃

-

ND

39

0.003

-1.669

[9]

3

CH₂OCH₃

αCH₃

-

ND

40

0.05

-0.447

[9]

3

CN

αCH₃

-

ND

41

0.13

-0.032

[9]

3

CHF₂

H

-

ND

42

0.41

0.467

[9]

3

Me

αCH₃

-

ND

43

0.25

0.252

[9]

3

C≡CH

αCH₃

-

ND

44

0.15

0.030

[9]

3

H

αCH₃

-

ND

45

0.25

0.252

[9]

3

H

H

-

3

46

0.19

0.133

[9]

3

Et

αCH₃

-

ND

47

0.3

0.331

[9]

4

CH₂

αCH₃

-

2

48

0.06

-0.368

[9]

4

(E)CH(CH₂)₃CH₃

αCH₃

-

ND

49

0.98

0.845

[9]

4

(E)CHCH₃

H

-

1

50

1.07

0.883

[9]

4

CH₂

H

-

1

51

0.34

0.385

[9]

4

(E)CHF

H

-

1

52

1.9

1.133

[9]

4

(Z)CHF

H

-

1

53

0.03

-0.669

[9]

5

H

Me

-

2

54

0.005

-1.447

[9]

5

Me

H

-

2

55

0.03

-0.669

[9]

5

H

H

-

3

56

0.32

0.359

[9]

6

H

H

Et

1

57

0.16

0.058

[9]

6

Me

H

C≡CH

1

58

0.12

-0.067

[9]

6

H

H

CH₂CH(CH₃)₂

ND

59

0.16

0.058

[9]

6

H

H

CH=CH₂

2

60

0.27

0.285

[9]

6

H

Me

CH₂CH=CH₂

2

61

1.82

1.114

[9]

7

H, H

Et

-

1

62

2.2

1.196

[9]

7

CH₂

Me

-

1

63

0.49

0.544

[9]

7

H, H

Me

-

1

64

32

2.359

[9]

7

CH₂

Et

-

2

65

1.91

1.135

[9]

8

CH₂

H, H

-

1

66

0.02

-0.845

[9]

8

H, H

CH₂

-

1

67

0.03

-0.669

[9]

8

H, H

αH, βCH₃

-

ND

68

0.8

0.757

[9]

9

H, H

H, H

-

3

69

0.1

-0.146

[9]

10

Et

-

-

1

70

0.14

0.000

[9]

10

Me

-

-

1

71

1.29

0.964

[9]

11

Et

H

OH

ND

72

0.36

0.410

[9]

11

H

Me

H

ND

73

0.55

0.594

[9]

12

Me

OC(O)CH₃

-

1

74

1

0.854

[9]

12

R¹=R²=R³=R⁵=H R⁴=Et R⁶=OH

75

0.14

0.000

[9]

12

H

H

-

1

76

1.82

1.114

[9]

12

R¹=R²=R⁴=R⁶=H R³=Me R⁵=OC(O)CH₃

ND

77

1.12

0.903

[9]

12

R¹=F R²=Me R³=OH R⁴=R⁶=H R⁵=OC(O)CH₃

2

78

0.06

-0.368

[9]

Fig. 2

79

0.39

0.445

[9]

Fig. 2

80

0.32

0.359

[9]

Fig. 2

81

0.045

-0.493

[9]

Fig. 2

82

0.41

0.467

[9]

Fig. 2

83

0.5

0.553

[9]

Fig. 2

84

783

3.42

[10]

13

H

H

-

1

85

750

3.4

[10]

13

F

H

-

1

86

79

2.42

[10]

13

F

F

-

3

87

38

2.1

[10]

13

CN

H

-

1

88

30

2

[10]

13

CN

F

-

1

89

42

2.15

[10]

13

NO₂

H

-

1

90

70

2.37

[10]

13

NO₂

F

-

2