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  1. ALA5277962

    Name:
    (1S,2R,3S,4R,5S)-1-(hydroxymethyl)-4-(6-((4-nitrob
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    Mol. Formula:
    C19H19N5O5S

    M.W.:
    429.46

    Type:
    ---

    AlogP:
    1.30

    Polar Surface Area:
    147.43

    HBA:
    10

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.23

    DETAILS
  2. ALA5285935

    Name:
    (1R,3S,4R,5S)-1-(6-amino-9H-purin-9-yl)-4-(hydroxy
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    Mol. Formula:
    C12H15N5O2

    M.W.:
    261.29

    Type:
    ---

    AlogP:
    -0.50

    Polar Surface Area:
    110.08

    HBA:
    7

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.67

    DETAILS
  3. ALA5270911

    Name:
    (1S,2S,4S,5S)-4-(6-amino-9H-purin-9-yl)-1-(hydroxy
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    Mol. Formula:
    C12H15N5O2

    M.W.:
    261.29

    Type:
    ---

    AlogP:
    -0.29

    Polar Surface Area:
    110.08

    HBA:
    7

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.69

    DETAILS
  4. ALA5219347

    Name:
    6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N4-(4
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    Mol. Formula:
    C21H24FN7O

    M.W.:
    409.47

    Type:
    ---

    AlogP:
    2.67

    Polar Surface Area:
    92.43

    HBA:
    8

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  5. ALA5219061

    Name:
    6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N4-(1
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    Mol. Formula:
    C24H24FN7

    M.W.:
    429.50

    Type:
    ---

    AlogP:
    3.81

    Polar Surface Area:
    83.20

    HBA:
    7

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.50

    DETAILS
  6. ALA3353077

    Name:
    N,N'-(3,3'-(1,4-diazepane-1,4-diyl)bis(propane-3,1
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    Mol. Formula:
    C31H46N4O8

    M.W.:
    602.73

    Type:
    Small molecule

    AlogP:
    2.69

    Polar Surface Area:
    120.06

    HBA:
    10

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    16

    Passes Ro3:
    N

    QED Weighted:
    0.28

    DETAILS
  7. ALA3353076

    Name:
    3-(4-benzyl-1,4-diazepan-1-yl)propyl 3,4,5-trimeth
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    Mol. Formula:
    C25H34N2O5

    M.W.:
    442.56

    Type:
    Small molecule

    AlogP:
    3.47

    Polar Surface Area:
    60.47

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.41

    DETAILS
  8. ALA3353075

    Name:
    3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimet
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    Mol. Formula:
    C25H32N2O6

    M.W.:
    456.54

    Type:
    Small molecule

    AlogP:
    3.11

    Polar Surface Area:
    77.54

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.42

    DETAILS
  9. ALA3353074

    Name:
    3-(4-(2-(3,4,5-trimethoxybenzoyloxy)ethyl)-1,4-dia
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    Mol. Formula:
    C30H42N2O10

    M.W.:
    590.67

    Type:
    Small molecule

    AlogP:
    3.15

    Polar Surface Area:
    114.46

    HBA:
    12

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    15

    Passes Ro3:
    N

    QED Weighted:
    0.22

    DETAILS
  10. ALA3353073

    Name:
    3,3'-(2,2-dimethylpiperazine-1,4-diyl)bis(propane-
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    Mol. Formula:
    C32H46N2O10

    M.W.:
    618.72

    Type:
    Small molecule

    AlogP:
    3.93

    Polar Surface Area:
    114.46

    HBA:
    12

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    16

    Passes Ro3:
    N

    QED Weighted:
    0.20

    DETAILS
  11. ALA3353072

    Name:
    Rac-4,4'-(2,5-dimethylpiperazine-1,4-diyl)bis(buta
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    Mol. Formula:
    C34H50N2O10

    M.W.:
    646.78

    Type:
    Small molecule

    AlogP:
    4.71

    Polar Surface Area:
    114.46

    HBA:
    12

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    18

    Passes Ro3:
    N

    QED Weighted:
    0.17

    DETAILS
  12. ALA3353071

    Name:
    4,4'-(piperazine-1,4-diyl)bis(butane-4,1-diyl)bis(
    Show More

    Mol. Formula:
    C32H46N2O10

    M.W.:
    618.72

    Type:
    Small molecule

    AlogP:
    3.93

    Polar Surface Area:
    114.46

    HBA:
    12

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    18

    Passes Ro3:
    N

    QED Weighted:
    0.18

    DETAILS
  13. ALA3353070

    Name:
    3,3'-(piperazine-1,4-diyl)bis(propane-3,1-diyl)bis
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    Cas Number:
    54-02-4

    Mol. Formula:
    C30H42N2O10

    M.W.:
    590.67

    Type:
    Small molecule

    AlogP:
    3.15

    Polar Surface Area:
    114.46

    HBA:
    12

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    16

    Passes Ro3:
    N

    QED Weighted:
    0.21

    DETAILS
  14. ALA3353069

    Name:
    2,2'-(piperazine-1,4-diyl)bis(ethane-2,1-diyl)bis(
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    Mol. Formula:
    C28H38N2O10

    M.W.:
    562.62

    Type:
    Small molecule

    AlogP:
    2.37

    Polar Surface Area:
    114.46

    HBA:
    12

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    14

    Passes Ro3:
    N

    QED Weighted:
    0.31

    DETAILS
  15. ALA610047

    Name:
    2-(6-Benzylsulfanyl-8-pentylamino-purin-9-yl)-5-hy
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    Mol. Formula:
    C22H29N5O4S

    M.W.:
    459.57

    Type:
    Small molecule

    AlogP:
    2.33

    Polar Surface Area:
    125.55

    HBA:
    10

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.21

    DETAILS
  16. ALA609662

    Name:
    2-(6-Benzylsulfanyl-8-methylamino-purin-9-yl)-5-hy
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    Mol. Formula:
    C18H21N5O4S

    M.W.:
    403.46

    Type:
    Small molecule

    AlogP:
    0.77

    Polar Surface Area:
    125.55

    HBA:
    10

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  17. ALA609378

    Name:
    2-(6-Benzylsulfanyl-8-propylamino-purin-9-yl)-5-hy
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    Mol. Formula:
    C20H25N5O4S

    M.W.:
    431.52

    Type:
    Small molecule

    AlogP:
    1.55

    Polar Surface Area:
    125.55

    HBA:
    10

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.31

    DETAILS
  18. ALA609377

    Name:
    2-(6-Benzylsulfanyl-8-ethylamino-purin-9-yl)-5-hyd
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    Mol. Formula:
    C19H23N5O4S

    M.W.:
    417.49

    Type:
    Small molecule

    AlogP:
    1.16

    Polar Surface Area:
    125.55

    HBA:
    10

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.33

    DETAILS
  19. ALA609376

    Name:
    2-(6-Benzylsulfanyl-8-pyrrolidin-1-yl-purin-9-yl)-
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    Mol. Formula:
    C21H25N5O4S

    M.W.:
    443.53

    Type:
    Small molecule

    AlogP:
    1.33

    Polar Surface Area:
    116.76

    HBA:
    10

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.38

    DETAILS
  20. ALA610237

    Name:
    2-(6-Benzylsulfanyl-8-morpholin-4-yl-purin-9-yl)-5
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    Mol. Formula:
    C21H25N5O5S

    M.W.:
    459.53

    Type:
    Small molecule

    AlogP:
    0.57

    Polar Surface Area:
    125.99

    HBA:
    11

    HBD:
    3

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.36

    DETAILS
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