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  1. ALA4862917

    Name:
    4,5-dihydroxy-N-(6-(hydroxyamino)-6-oxohexyl)-9,10
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    Mol. Formula:
    C21H20N2O7

    M.W.:
    412.40

    Type:
    Unknown

    AlogP:
    1.67

    Polar Surface Area:
    153.03

    HBA:
    7

    HBD:
    5

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.22

    DETAILS
  2. ALA5268257

    Name:
    4,5-dihydroxy-N-(6-(hydroxyamino)-6-oxohexyl)-9,10
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    Mol. Formula:
    C21H24N2O7

    M.W.:
    416.43

    Type:
    ---

    AlogP:
    1.18

    Polar Surface Area:
    153.03

    HBA:
    7

    HBD:
    5

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.24

    DETAILS
  3. ALA5205249

    Name:
    Punicic acid

    Cas Number:
    544-72-9

    Mol. Formula:
    C18H30O2

    M.W.:
    278.44

    Type:
    ---

    AlogP:
    5.66

    Polar Surface Area:
    37.30

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    13

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  4. ALA5196873

    Name:
    1-(3-(4-(Pyridin-2-yl)piperazin-1-yl)propyl)-3,4-d
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    Mol. Formula:
    C23H28N4O5

    M.W.:
    440.50

    Type:
    ---

    AlogP:
    2.57

    Polar Surface Area:
    39.68

    HBA:
    4

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.83

    DETAILS
  5. ALA5196870

    Name:
    1-(3-(4-(4-Chlorophenyl)piperazin-1-yl)propyl)-3,4
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    Mol. Formula:
    C24H28ClN3O5

    M.W.:
    473.96

    Type:
    ---

    AlogP:
    3.83

    Polar Surface Area:
    26.79

    HBA:
    3

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.78

    DETAILS
  6. ALA4754687

    Name:
    N-(3-(2,5-dimethoxybenzyloxy)-4-(ethylsulfonamido)
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    Mol. Formula:
    C25H28N2O7S

    M.W.:
    500.57

    Type:
    Unknown

    AlogP:
    4.31

    Polar Surface Area:
    112.19

    HBA:
    7

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.40

    DETAILS
  7. ALA4788798

    Name:
    N-(3-(2,5-dimethoxybenzyloxy)-4-(N-methylethylsulf
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    Mol. Formula:
    C26H30N2O7S

    M.W.:
    514.60

    Type:
    Unknown

    AlogP:
    4.33

    Polar Surface Area:
    103.40

    HBA:
    7

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.41

    DETAILS
  8. ALA3793546

    Name:
    6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)-he
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    Mol. Formula:
    C17H21N3S

    M.W.:
    299.44

    Type:
    Small molecule

    AlogP:
    4.20

    Polar Surface Area:
    42.15

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.81

    DETAILS
  9. ALA3793198

    Name:
    2-(6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)
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    Mol. Formula:
    C25H23N3O2S

    M.W.:
    429.55

    Type:
    Small molecule

    AlogP:
    5.54

    Polar Surface Area:
    53.51

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.36

    DETAILS
  10. ALA3792414

    Name:
    6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)-N,
    Show More

    Mol. Formula:
    C21H29N3S

    M.W.:
    355.55

    Type:
    Small molecule

    AlogP:
    5.59

    Polar Surface Area:
    19.37

    HBA:
    4

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.55

    DETAILS
  11. ALA3794096

    Name:
    6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)-N,
    Show More

    Mol. Formula:
    C19H25N3S

    M.W.:
    327.50

    Type:
    Small molecule

    AlogP:
    4.81

    Polar Surface Area:
    19.37

    HBA:
    4

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.68

    DETAILS
  12. ALA3792987

    Name:
    N-(6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)
    Show More

    Mol. Formula:
    C18H23N3OS

    M.W.:
    329.47

    Type:
    Small molecule

    AlogP:
    4.57

    Polar Surface Area:
    39.60

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.60

    DETAILS
  13. ALA3794215

    Name:
    N-(6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)
    Show More

    Mol. Formula:
    C18H23N3OS

    M.W.:
    329.47

    Type:
    Small molecule

    AlogP:
    4.40

    Polar Surface Area:
    37.39

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.57

    DETAILS
  14. ALA3794277

    Name:
    N-(6-(10H-benzo[b]pyrido[2,3-e][1,4]thiazin-10-yl)
    Show More

    Mol. Formula:
    C19H25N3OS

    M.W.:
    343.50

    Type:
    Small molecule

    AlogP:
    4.74

    Polar Surface Area:
    28.60

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  15. ALA3792772

    Name:
    7-Fluoro-10-(6-nitrohexyl)-10H-benzo[b]pyrido[2,3-
    Show More

    Mol. Formula:
    C17H18FN3O2S

    M.W.:
    347.42

    Type:
    Small molecule

    AlogP:
    4.66

    Polar Surface Area:
    59.27

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.41

    DETAILS
  16. ALA3792606

    Name:
    7-Chloro-10-(6-nitrohexyl)-10H-benzo[b]pyrido[2,3-
    Show More

    Mol. Formula:
    C17H18ClN3O2S

    M.W.:
    363.87

    Type:
    Small molecule

    AlogP:
    5.17

    Polar Surface Area:
    59.27

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.39

    DETAILS
  17. ALA3793485

    Name:
    7-Bromo-10-(6-nitrohexyl)-10H-benzo[b]pyrido[2,3-e
    Show More

    Mol. Formula:
    C17H18BrN3O2S

    M.W.:
    408.32

    Type:
    Small molecule

    AlogP:
    5.28

    Polar Surface Area:
    59.27

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  18. ALA3793022

    Name:
    10-(6-Nitrohexyl)-10H-benzo[b]pyrido[2,3-e][1,4]th
    Show More

    Mol. Formula:
    C17H19N3O2S

    M.W.:
    329.43

    Type:
    Small molecule

    AlogP:
    4.52

    Polar Surface Area:
    59.27

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.42

    DETAILS
  19. ALA3793866

    Name:
    10-(6-(4-(Pyrrolidin-1-yl)piperidin-1-yl)hexyl)-10
    Show More

    Mol. Formula:
    C26H36N4S

    M.W.:
    436.67

    Type:
    Small molecule

    AlogP:
    5.80

    Polar Surface Area:
    22.61

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.49

    DETAILS
  20. ALA3793777

    Name:
    10-(6-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin
    Show More

    Mol. Formula:
    C29H34N4O2S

    M.W.:
    502.68

    Type:
    Small molecule

    AlogP:
    5.79

    Polar Surface Area:
    41.07

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS
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