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  1. ALA5286592

    Name:
    2-(4-(benzo[d]thiazol-2-yl)-2-benzoyl-1H-pyrrol-1-
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    Mol. Formula:
    C20H14N2O3S

    M.W.:
    362.41

    Type:
    ---

    AlogP:
    4.08

    Polar Surface Area:
    72.19

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.54

    DETAILS
  2. ALA5280943

    Name:
    4-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)-N-(
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    Mol. Formula:
    C20H19FN4O4S

    M.W.:
    430.46

    Type:
    ---

    AlogP:
    2.43

    Polar Surface Area:
    110.16

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.65

    DETAILS
  3. ALA5279574

    Name:
    2-(3-(benzo[d]thiazol-2-yl)-1H-pyrrol-1-yl)acetic
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    Mol. Formula:
    C13H10N2O2S

    M.W.:
    258.30

    Type:
    ---

    AlogP:
    2.85

    Polar Surface Area:
    55.12

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.79

    DETAILS
  4. ALA5289027

    Name:
    5-((2,8-dimethoxy-5H-dibenzo[a,d][7]annulen-5-yl)m
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    Mol. Formula:
    C21H17NO4S

    M.W.:
    379.44

    Type:
    ---

    AlogP:
    4.19

    Polar Surface Area:
    64.63

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.81

    DETAILS
  5. ALA5287998

    Name:
    2,8-dihydroxyspiro[dibenzo[a,d][7]annulene-5,3'-py
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    Mol. Formula:
    C18H13NO4

    M.W.:
    307.31

    Type:
    ---

    AlogP:
    1.91

    Polar Surface Area:
    86.63

    HBA:
    4

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    N

    QED Weighted:
    0.65

    DETAILS
  6. ALA1080061

    Name:
    apiopaeonoside

    Cas Number:
    72520-92-4

    Mol. Formula:
    C20H28O12

    M.W.:
    460.43

    Type:
    Small molecule

    AlogP:
    -2.46

    Polar Surface Area:
    184.60

    HBA:
    12

    HBD:
    6

    #RO5 Violations:
    2

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.24

    DETAILS
  7. ALA1079882

    Name:
    paeonoside

    Mol. Formula:
    C20H28O12

    M.W.:
    460.43

    Type:
    Small molecule

    AlogP:
    -2.46

    Polar Surface Area:
    184.60

    HBA:
    12

    HBD:
    6

    #RO5 Violations:
    2

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.23

    DETAILS
  8. ALA1079881

    Name:
    paeonolide

    Cas Number:
    20309-70-0

    Mol. Formula:
    C15H20O8

    M.W.:
    328.32

    Type:
    Small molecule

    AlogP:
    -0.92

    Polar Surface Area:
    125.68

    HBA:
    8

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  9. ALA1079227

    Name:
    paeonol

    Cas Number:
    552-41-0

    Mol. Formula:
    C9H10O3

    M.W.:
    166.18

    Type:
    Small molecule

    AlogP:
    1.60

    Polar Surface Area:
    46.53

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    Y

    QED Weighted:
    0.68

    DETAILS
  10. ALA1081885

    Name:
    6-methoxypaeoniflorigenone

    Mol. Formula:
    C18H20O6

    M.W.:
    332.35

    Type:
    Small molecule

    AlogP:
    1.93

    Polar Surface Area:
    71.06

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.78

    DETAILS
  11. ALA1079226

    Name:
    beta-benzoyloxypaeoniflorin

    Mol. Formula:
    C30H32O13

    M.W.:
    600.57

    Type:
    Small molecule

    AlogP:
    0.21

    Polar Surface Area:
    190.67

    HBA:
    13

    HBD:
    5

    #RO5 Violations:
    2

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  12. ALA1079225

    Name:
    alpha-benzoyloxypaeoniflorin

    Mol. Formula:
    C30H32O13

    M.W.:
    600.57

    Type:
    Small molecule

    AlogP:
    0.21

    Polar Surface Area:
    190.67

    HBA:
    13

    HBD:
    5

    #RO5 Violations:
    2

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  13. ALA1079224

    Name:
    nudanpinoside H

    Mol. Formula:
    C30H32O13

    M.W.:
    600.57

    Type:
    Small molecule

    AlogP:
    0.21

    Polar Surface Area:
    190.67

    HBA:
    13

    HBD:
    5

    #RO5 Violations:
    2

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  14. ALA1078184

    Name:
    4-O-butylpaeoniflorin

    Mol. Formula:
    C27H36O11

    M.W.:
    536.57

    Type:
    Small molecule

    AlogP:
    0.47

    Polar Surface Area:
    153.37

    HBA:
    11

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.24

    DETAILS
  15. ALA1079035

    Name:
    5-hydroxy-3S-hydroxymethyl-6-methyl-2,3-dihydroben
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    Mol. Formula:
    C10H12O3

    M.W.:
    180.20

    Type:
    Small molecule

    AlogP:
    1.17

    Polar Surface Area:
    49.69

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    Y

    QED Weighted:
    0.68

    DETAILS
  16. ALA1079034

    Name:
    8-O-benzoylpaeonidanin

    Mol. Formula:
    C31H36O11

    M.W.:
    584.62

    Type:
    Small molecule

    AlogP:
    1.82

    Polar Surface Area:
    150.21

    HBA:
    11

    HBD:
    3

    #RO5 Violations:
    2

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  17. ALA1077668

    Name:
    paeoniflorigenone

    Cas Number:
    80454-42-8

    Mol. Formula:
    C17H18O6

    M.W.:
    318.32

    Type:
    Small molecule

    AlogP:
    1.27

    Polar Surface Area:
    82.06

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.85

    DETAILS
  18. ALA1078550

    Name:
    oxypaeoniflorin

    Mol. Formula:
    C23H28O12

    M.W.:
    496.47

    Type:
    Small molecule

    AlogP:
    -1.65

    Polar Surface Area:
    184.60

    HBA:
    12

    HBD:
    6

    #RO5 Violations:
    2

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.25

    DETAILS
  19. ALA1077642

    Name:
    galloylpaeoniflorin

    Mol. Formula:
    C30H32O15

    M.W.:
    632.57

    Type:
    Small molecule

    AlogP:
    -0.38

    Polar Surface Area:
    231.13

    HBA:
    15

    HBD:
    7

    #RO5 Violations:
    3

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.15

    DETAILS
  20. ALA1077641

    Name:
    benzoylpaeoniflorin

    Cas Number:
    38642-49-8

    Mol. Formula:
    C30H32O12

    M.W.:
    584.57

    Type:
    Small molecule

    AlogP:
    0.51

    Polar Surface Area:
    170.44

    HBA:
    12

    HBD:
    4

    #RO5 Violations:
    2

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.32

    DETAILS
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