La aplicación de la teoría QSPR-QSAR en la predicción de actividades biológicas (página 3)

N

N

X

R1

R2

R3

posición

Exp.

1

3

5.721

2

4

5.495

3

5

5.301

4

CH

Ph

5.443

5

COH

4-Cl-Ph

5.284

6

1H-indeno

5.678

7

CH

CH2Ph

6.318

8

N

CH2Ph

5.721

9

Estireno

5.921

10

CH

(CH2)2Ph

5.958

11

CH

OPh

5.796

12

CH

OCH2Ph

5.824

13

CH

CH2 (4-F-Ph)

6.508

14

0

2-Me

H

5.328

15

0

3-Me

H

6.796

16

0

4-Me

H

7.051

17

0

4-t-Bu

H

6.796

18

0

3,4-(CH2)3

H

6.745

19

0

4-MeO

H

5.824

20

0

3-Cl

H

6.921

21

0

4-Cl

H

5.921

22

0

3,4-diCl

H

7.244

23

0

3-Cl, 4-F

H

6.222

24

0

3,4-diF

H

5.678

25

0

3-CF3

H

6.292

26

0

4-CF3

H

5.456

27

0

3-CN

H

5.387

28

1

H

H

6.508

29

0

3,4-diCl

F

7.301

30

n-Bu

H

6.886

31

c-Hex

H

6.958

32

c-HexCH2

H

6.638

33

Ph

H

6.508

34

PhCH2

H

7.420

35

2-Cl-PhCH2

H

7.481

36

3-Cl-PhCH2

H

7.065

37

4-Cl-PhCH2

H

6.657

38

4-Me-PhCH2

H

6.481

39

Ph(CH2) 2

H

6.443

40

(furano-2-il)CH2

H

7.086

41

(piridin-4-il)CH2

H

6.619

42

H

H

6.244

43

CF3CH2

H

7.125

44

2-Me-PhCH2

H

7.468

45

PhCH2

3Cl

7.356

46

PhCH2

3,4-diCl

7.366

47

PhNH

7.745

48

PhCH2NH

6.824

49

c-HexNH

7.619

50

n-PrNH

7.207

51

PhN(Me)

5.180

52

Ph

5.638

53

PhCH2

6.347

54

Ph(CH2)2

6.036

55

PhCH2O

5.699

56

Cl

H

H

8.229

57

Cl

H

F

8.108

58

F

H

F

7.886

59

Br

H

F

7.745

60

Me

H

F

8.180

61

i-Pr

H

F

7.119

62

CF2

H

F

7.854

63

NC

H

F

7.824

64

EtOCO

H

F

6.553

65

HOCO

H

F

6.456

66

H2NCO

H

F

7.537

67

MeO

H

F

7.523

68

MeS

H

F

7.824

69

MeSO2

H

F

7.585

70

Cl

4-Me

H

7.958

71

Cl

3-Cl

H

7.721

72

Cl

3,4-diCl

H

7.207

73

Cl

H

SO2Me

8.921

74

Cl

H

SO2 (morfolino)

9.000

75

Cbz

4

7.318

76

H

4

5.366

77

Ac

4

7.796

78

i-PrCO

4

7.409

79

Bz

4

7.481

80

Ms

4

7.398

81

Cbz

3

5.921

82

H

3

6.108

83

Ac

3

6.167

84

Ms

3

6.745

85

Ac

3-Cl

F

8.523

86

Ac

4-Me

F

8.553

87

Ac

3,4-diCl

H

8.721

88

Ac

3,4-diCl

F

8.921

89

Ac

3-Cl, 4-Me

H

9.207

90

Ac

3-Cl, 4-Me

F

9.537

91

Ac

3-Cl, 4-i-Pr

F

7.745

92

Ac

3-Cl, 4-MeO

F

7.523

93

Ms

3,4-diCl

F

8.481

94

Ms

3-Cl, 4-Me

F

9.301

95

4

7.284

96

2

6.318

97

CF3

8.060

98

NO2

8.619

99

NH2

8.036

100

NHAc

8.229

101

NHMs

8.657

102

Morfolino

8.553

103

OMe

8.102

104

SMe

8.508

105

SO2Me

8.657

106

SO2Et

8.721

107

SO2i-Pr

8.824

108

SO2NH2

8.468

109

SO2NHMe

8.824

110

SO2NMe2

8.921

111

SO2 (morfolino)

8.886

112

S

Ac

3,4-diCl

4-F

8.769

113

SO

Ac

3,4-diCl

4-F

8.495

114

SO2

Ac

3,4-diCl

4-F

8.537

115

NH

Ac

3,4-diCl

4-F

7.698

116

NHSO2

Ms

3,4-diCl

4-F

8.337

117

NHCO

Ms

3,4-diCl

4-F

6.136

118

CH2

Ms

3,4-diCl

4-CN

8.769

119

CH2

Ms

3,4-diCl

4-CO2Me

8.337

120

CH2

Ms

3,4-diCl

4-CO2H

7.180

121

CH2

Ms

3,4-diCl

4-CONH2

8.050

122

CH2

Ms

3,4-diCl

3-CONH2

8.553

123

CH2

Ms

3,4-diCl

2-CONH2

7.921

124

CH2

Ms

3,4-diCl

4-CONHMe

8.292

125

CH2

Ms

3,4-diCl

4-CONHt-Bu

7.958

126

CH2

Ms

3,4-diCl

4-CONMe2

7.721

127

CH2

Ac

3,4-diCl

4-CONH2

8.420

128

CH2

Ac

3-Cl, 4-Me

4-CONH2

8.456