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Compounds

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  1. ALA5272290

    Name:
    Rhizocarpic acid

    Mol. Formula:
    C28H23NO6

    M.W.:
    469.49

    Type:
    ---

    AlogP:
    3.82

    Polar Surface Area:
    101.93

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.40

    DETAILS
  2. ALA2332203

    Name:
    Seneganolide A

    Mol. Formula:
    C26H30O8

    M.W.:
    470.52

    5  activity values

    3   unique targets

    Type:
    Small molecule

    AlogP:
    2.94

    Polar Surface Area:
    112.27

    HBA:
    8

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.62

    DETAILS
  3. ALA2288244

    Name:
    (-)-Linalool

    Mol. Formula:
    C9H16O

    M.W.:
    140.23

    4  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    2.28

    Polar Surface Area:
    20.23

    HBA:
    1

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    Y

    QED Weighted:
    0.60

    DETAILS
  4. ALA2288243

    Name:
    (L)-Fenchone

    Mol. Formula:
    C10H16O

    M.W.:
    152.24

    4  activity values

    2   unique targets

    Type:
    Small molecule

    AlogP:
    2.40

    Polar Surface Area:
    17.07

    HBA:
    1

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.52

    DETAILS
  5. ALA2287548

    Name:
    (1R,2R,3S,6R,9R)-2,6,10,10-Tetramethyl-11-oxa-tricyclo[7.2.1.0*1,6*]dodecanShow More⌵

    Mol. Formula:
    C15H26O3

    M.W.:
    254.37

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    2.25

    Polar Surface Area:
    49.69

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.70

    DETAILS
  6. ALA2287547

    Name:
    Benzoic acid(1R,4S,5S,6R,7S,8R,9R,12R)-5,8,12-triacetoxy-4-acetyl-6-hydroxyShow More⌵

    Mol. Formula:
    C29H36O11

    M.W.:
    560.60

    2  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    2.16

    Polar Surface Area:
    151.73

    HBA:
    11

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.40

    DETAILS
  7. ALA2287546

    Name:
    Benzoic acid(1R,4S,5S,6R,7S,8R,9R,12R)-5,6,8,12-tetraacetoxy-4acetyl-2,10,1Show More⌵

    Mol. Formula:
    C31H38O12

    M.W.:
    602.63

    2  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    2.73

    Polar Surface Area:
    157.80

    HBA:
    12

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.33

    DETAILS
  8. ALA2287545

    Name:
    (1S,2S,5S,6R,7R,8R,9R,12R)-5,6,12-tris(acetyloxy)-8-(benzoyloxy)-2-hydroxy-Show More⌵

    Mol. Formula:
    C34H38O12

    M.W.:
    638.67

    2  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.33

    Polar Surface Area:
    160.96

    HBA:
    12

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  9. ALA2287544

    Name:
    Benzoic acid(1S,2S,5S,6R,7R,8R,9R,12R)-6,12-diacetoxy-2,5-dihydroxy-8-(4-meShow More⌵

    Mol. Formula:
    C30H42O10

    M.W.:
    562.66

    3  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    2.96

    Polar Surface Area:
    137.82

    HBA:
    10

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  10. ALA2287543

    Name:
    Benzoic acid(1S,2S,5S,6R,7R,8R,9R,12R)-5,6,8,12-tetraacetoxy-2-hydroxy-2,10Show More⌵

    Mol. Formula:
    C29H36O12

    M.W.:
    576.60

    3  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    2.03

    Polar Surface Area:
    160.96

    HBA:
    12

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.39

    DETAILS
  11. ALA2287542

    Name:
    Benzoic acid(1S,2S,5S,6R,7R,8R,9R,12R)-6,8,12-triacetoxy-2-hydroxy-2,10,10-Show More⌵

    Mol. Formula:
    C35H40O11

    M.W.:
    636.69

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.16

    Polar Surface Area:
    143.89

    HBA:
    11

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.25

    DETAILS
  12. ALA2287541

    Name:
    (1S,2S,5S,6R,7R,8R,9R,12R)-6,8,12-tris(acetyloxy)-7-(benzoyloxy)-2-hydroxy-Show More⌵

    Mol. Formula:
    C34H38O12

    M.W.:
    638.67

    2  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.33

    Polar Surface Area:
    160.96

    HBA:
    12

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.35

    DETAILS
  13. ALA2287540

    Name:
    (1S,2S,5S,6R,7R,8R,9R,12R)-6,12-bis(acetyloxy)-7,8-bis(benzoyloxy)-2-hydroxShow More⌵

    Mol. Formula:
    C39H40O12

    M.W.:
    700.74

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.62

    Polar Surface Area:
    160.96

    HBA:
    12

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  14. ALA2287539

    Name:
    Benzoic acid(1S,2S,5S,6R,7R,8R,9R,12R)-5,6,12-triacetoxy-2-hydroxy-8-(4-metShow More⌵

    Mol. Formula:
    C32H44O11

    M.W.:
    604.69

    4  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.53

    Polar Surface Area:
    143.89

    HBA:
    11

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.24

    DETAILS
  15. ALA2287538

    Name:
    (1S,2S,5S,6R,7R,8R,9R,12R)-6,12-bis(acetyloxy)-7-(benzoyloxy)-2-hydroxy-8-(Show More⌵

    Mol. Formula:
    C37H46O11

    M.W.:
    666.76

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.83

    Polar Surface Area:
    143.89

    HBA:
    11

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.20

    DETAILS
  16. ALA2287537

    Name:
    Benzoic acid(1S,2S,4S,5S,6R,7R,8R,9R,12R)-5,8,12-triacetoxy-4-acetyl2,6-dihShow More⌵

    Mol. Formula:
    C29H36O12

    M.W.:
    576.60

    2  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    1.28

    Polar Surface Area:
    171.96

    HBA:
    12

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  17. ALA2287536

    Name:
    (1R,4S,5S,6R,7S,9R,12R)-4-acetyl-5,12-bis(acetyloxy)-6-hydroxy-2,10,10-trimShow More⌵

    Mol. Formula:
    C27H32O10

    M.W.:
    516.54

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    1.80

    Polar Surface Area:
    142.50

    HBA:
    10

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.45

    DETAILS
  18. ALA2287535

    Name:
    (1S,2S,4R,5S,6R,7S,9R,12R)-4-acetyl-12-(acetyloxy)-7-(benzoyloxy)-2-hydroxyShow More⌵

    Mol. Formula:
    C33H38O9

    M.W.:
    578.66

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.30

    Polar Surface Area:
    125.43

    HBA:
    9

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.39

    DETAILS
  19. ALA2287534

    Name:
    (1S,3R,4R,5S,6R,7S,9R,12R)-4-acetyl-12-(acetyloxy)-7-(benzoyloxy)-3-hydroxyShow More⌵

    Mol. Formula:
    C33H38O9

    M.W.:
    578.66

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    4.16

    Polar Surface Area:
    125.43

    HBA:
    9

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.40

    DETAILS
  20. ALA2287533

    Name:
    (1R,2S,3S,4R,5R,6R,7S,9S)-4-(acetyloxy)-7-(benzoyloxy)-2,3-dihydroxy-2,6,10Show More⌵

    Mol. Formula:
    C31H36O9

    M.W.:
    552.62

    1  activity values

    1   unique targets

    Type:
    Small molecule

    AlogP:
    3.46

    Polar Surface Area:
    128.59

    HBA:
    9

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.42

    DETAILS
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