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  1. ALA4787233

    Name:
    Madecassoside

    Cas Number:
    34540-22-2

    Mol. Formula:
    C48H78O20

    M.W.:
    975.13

    Type:
    Unknown

    AlogP:
    -2.06

    Polar Surface Area:
    335.44

    HBA:
    20

    HBD:
    13

    #RO5 Violations:
    3

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.09

    DETAILS
  2. ALA3986871

    Name:
    US9394285, 173

    Cas Number:
    1467059-70-6

    Mol. Formula:
    C17H16ClN3O3

    M.W.:
    345.79

    Type:
    Small molecule

    AlogP:
    3.66

    Polar Surface Area:
    78.45

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.75

    DETAILS
  3. ALA3986249

    Name:
    US9394285, 75

    Mol. Formula:
    C19H16ClNO3

    M.W.:
    341.79

    Type:
    Small molecule

    AlogP:
    4.21

    Polar Surface Area:
    73.32

    HBA:
    2

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.67

    DETAILS
  4. ALA3985618

    Name:
    US9394285, 128

    Mol. Formula:
    C18H16ClN3O3

    M.W.:
    357.80

    Type:
    Small molecule

    AlogP:
    3.42

    Polar Surface Area:
    78.45

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.75

    DETAILS
  5. ALA3985144

    Name:
    US9394285, 181

    Mol. Formula:
    C18H16ClNO4

    M.W.:
    345.78

    Type:
    Small molecule

    AlogP:
    4.21

    Polar Surface Area:
    71.55

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.66

    DETAILS
  6. ALA3984291

    Name:
    US9394285, 143

    Mol. Formula:
    C20H18FNO3

    M.W.:
    339.37

    Type:
    Small molecule

    AlogP:
    4.09

    Polar Surface Area:
    73.32

    HBA:
    2

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.67

    DETAILS
  7. ALA3983982

    Name:
    US9394285, 183

    Mol. Formula:
    C18H16ClNO4

    M.W.:
    345.78

    Type:
    Small molecule

    AlogP:
    3.95

    Polar Surface Area:
    82.55

    HBA:
    3

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.65

    DETAILS
  8. ALA3983545

    Name:
    US9394285, 107

    Mol. Formula:
    C20H19ClN4O3

    M.W.:
    398.85

    Type:
    Small molecule

    AlogP:
    3.25

    Polar Surface Area:
    89.53

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.71

    DETAILS
  9. ALA3983520

    Name:
    US9394285, 10

    Mol. Formula:
    C19H17ClN2O4

    M.W.:
    372.81

    Type:
    Small molecule

    AlogP:
    3.70

    Polar Surface Area:
    91.42

    HBA:
    3

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.58

    DETAILS
  10. ALA3983491

    Name:
    US9394285, 188

    Mol. Formula:
    C23H24ClN3O4

    M.W.:
    441.92

    Type:
    Small molecule

    AlogP:
    3.73

    Polar Surface Area:
    85.87

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.55

    DETAILS
  11. ALA3983356

    Name:
    US9394285, 34

    Mol. Formula:
    C16H12FNO3

    M.W.:
    285.27

    Type:
    Small molecule

    AlogP:
    3.68

    Polar Surface Area:
    62.32

    HBA:
    2

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.77

    DETAILS
  12. ALA3980767

    Name:
    US9394285, 95

    Mol. Formula:
    C18H14N2O4

    M.W.:
    322.32

    Type:
    Small molecule

    AlogP:
    2.78

    Polar Surface Area:
    106.34

    HBA:
    4

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.67

    DETAILS
  13. ALA3980024

    Name:
    US9394285, 16

    Mol. Formula:
    C20H19ClN2O4S

    M.W.:
    418.90

    Type:
    Small molecule

    AlogP:
    3.94

    Polar Surface Area:
    90.47

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.67

    DETAILS
  14. ALA3980011

    Name:
    US9394285, 148

    Mol. Formula:
    C19H18ClNO4

    M.W.:
    359.81

    Type:
    Small molecule

    AlogP:
    4.16

    Polar Surface Area:
    93.55

    HBA:
    3

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.56

    DETAILS
  15. ALA3979636

    Name:
    US9394285, 68

    Mol. Formula:
    C21H14BrNO3

    M.W.:
    408.25

    Type:
    Small molecule

    AlogP:
    5.67

    Polar Surface Area:
    73.32

    HBA:
    2

    HBD:
    3

    #RO5 Violations:
    1

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.41

    DETAILS
  16. ALA3979205

    Name:
    US9394285, 126

    Mol. Formula:
    C18H15ClN2O3

    M.W.:
    342.78

    Type:
    Small molecule

    AlogP:
    3.82

    Polar Surface Area:
    86.21

    HBA:
    3

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.68

    DETAILS
  17. ALA3978737

    Name:
    US9394285, 113

    Mol. Formula:
    C16H11ClN2O3

    M.W.:
    314.73

    Type:
    Small molecule

    AlogP:
    3.52

    Polar Surface Area:
    75.21

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.76

    DETAILS
  18. ALA3978662

    Name:
    US9394285, 186

    Mol. Formula:
    C18H18ClN3O4

    M.W.:
    375.81

    Type:
    Small molecule

    AlogP:
    3.02

    Polar Surface Area:
    98.68

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.61

    DETAILS
  19. ALA3978549

    Name:
    US9394285, 32

    Mol. Formula:
    C17H12N2O3

    M.W.:
    292.29

    Type:
    Small molecule

    AlogP:
    3.41

    Polar Surface Area:
    86.11

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.77

    DETAILS
  20. ALA3978055

    Name:
    US9394285, 73

    Mol. Formula:
    C15H13ClN4O2

    M.W.:
    316.75

    Type:
    Small molecule

    AlogP:
    3.04

    Polar Surface Area:
    82.11

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.78

    DETAILS
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