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  1. ALA5277815

    Name:
    1,2,6-tris-O-[3-nitropropanoyl]-beta-glucopyranose
    Show More

    Mol. Formula:
    C15H21N3O15

    M.W.:
    483.34

    Type:
    ---

    AlogP:
    -2.57

    Polar Surface Area:
    258.01

    HBA:
    15

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    13

    Passes Ro3:
    N

    QED Weighted:
    0.12

    DETAILS
  2. ALA1097168

    Name:
    1',4-dihydroxy-1,6'-dimethyl-6,7-dihydro-2,2'-bina
    Show More

    Mol. Formula:
    C22H16O6

    M.W.:
    376.36

    Type:
    Small molecule

    AlogP:
    3.56

    Polar Surface Area:
    108.74

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.79

    DETAILS
  3. ALA1094243

    Name:
    6-hydroxy plumbagin

    Mol. Formula:
    C11H8O4

    M.W.:
    204.18

    Type:
    Small molecule

    AlogP:
    1.42

    Polar Surface Area:
    74.60

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    N

    QED Weighted:
    0.63

    DETAILS
  4. ALA1095679

    Name:
    isoplumbagolone

    Mol. Formula:
    C11H12O3

    M.W.:
    192.21

    Type:
    Small molecule

    AlogP:
    1.65

    Polar Surface Area:
    57.53

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.66

    DETAILS
  5. ALA1094242

    Name:
    isoshinanolone

    Mol. Formula:
    C11H12O3

    M.W.:
    192.21

    Type:
    Small molecule

    AlogP:
    1.65

    Polar Surface Area:
    57.53

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    Y

    QED Weighted:
    0.66

    DETAILS
  6. ALA1094241

    Name:
    3-O-methyl droserone

    Mol. Formula:
    C12H10O4

    M.W.:
    218.21

    Type:
    Small molecule

    AlogP:
    1.69

    Polar Surface Area:
    63.60

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.78

    DETAILS
  7. ALA2285738

    Name:
    N-(4-methoxybenzylidene)-3-cyclohexylpropionic aci
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    Mol. Formula:
    C17H24N2O2

    M.W.:
    288.39

    Type:
    Small molecule

    AlogP:
    3.51

    Polar Surface Area:
    50.69

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  8. ALA2285737

    Name:
    N-(4-chlorobenzylidene)-3-cyclohexylpropionic acid
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    Mol. Formula:
    C16H21ClN2O

    M.W.:
    292.81

    Type:
    Small molecule

    AlogP:
    4.15

    Polar Surface Area:
    41.46

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  9. ALA2285736

    Name:
    N-(4-dimethylaminobenzylidene)-3-cyclohexylpropion
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    Mol. Formula:
    C18H27N3O

    M.W.:
    301.43

    Type:
    Small molecule

    AlogP:
    3.56

    Polar Surface Area:
    44.70

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  10. ALA2285735

    Name:
    N-(4-isopropylbenzylidene)-3-cyclohexylpropionic a
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    Mol. Formula:
    C19H28N2O

    M.W.:
    300.45

    Type:
    Small molecule

    AlogP:
    4.62

    Polar Surface Area:
    41.46

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.60

    DETAILS
  11. ALA2285734

    Name:
    N-(4-nitrobenzylidene)-3-cyclohexylpropionic acid
    Show More

    Mol. Formula:
    C16H21N3O3

    M.W.:
    303.36

    Type:
    Small molecule

    AlogP:
    3.41

    Polar Surface Area:
    84.60

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.50

    DETAILS
  12. ALA2285733

    Name:
    N-(Benzylidene)-3-cyclohexylpropionic acid hydrazi
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    Mol. Formula:
    C16H22N2O

    M.W.:
    258.37

    Type:
    Small molecule

    AlogP:
    3.50

    Polar Surface Area:
    41.46

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  13. ALA2285732

    Name:
    N-(4-methylbenzylidene)-3-cyclohexylpropionic acid
    Show More

    Mol. Formula:
    C17H24N2O

    M.W.:
    272.39

    Type:
    Small molecule

    AlogP:
    3.81

    Polar Surface Area:
    41.46

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  14. ALA2285731

    Name:
    N-(4-bromobenzylidene)-3-cyclohexylpropionic acid
    Show More

    Mol. Formula:
    C16H21BrN2O

    M.W.:
    337.26

    Type:
    Small molecule

    AlogP:
    4.26

    Polar Surface Area:
    41.46

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.63

    DETAILS
  15. ALA2285729

    Name:
    N-(4-hydroxybenzylidene)-3-cyclohexylpropionic aci
    Show More

    Mol. Formula:
    C16H22N2O2

    M.W.:
    274.36

    Type:
    Small molecule

    AlogP:
    3.20

    Polar Surface Area:
    61.69

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  16. ALA5272199

    Name:
    1,2,3,6-tetrakis-O-[3-nitropropanoyl]-beta-glucopy
    Show More

    Mol. Formula:
    C18H24N4O18

    M.W.:
    584.40

    Type:
    ---

    AlogP:
    -2.35

    Polar Surface Area:
    307.22

    HBA:
    18

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    17

    Passes Ro3:
    N

    QED Weighted:
    0.08

    DETAILS
  17. ALA5208874

    Name:
    1-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)-3-(met
    Show More

    Mol. Formula:
    C12H11FN4O4S

    M.W.:
    326.31

    Type:
    ---

    AlogP:
    1.08

    Polar Surface Area:
    96.61

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.84

    DETAILS
  18. ALA5203485

    Name:
    1-(methylsulfonyl)-3-(5-phenyl-1,3,4-oxadiazol-2-y
    Show More

    Mol. Formula:
    C12H12N4O4S

    M.W.:
    308.32

    Type:
    ---

    AlogP:
    0.94

    Polar Surface Area:
    96.61

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.84

    DETAILS
  19. ALA5194440

    Name:
    5-bromo-2,3-dimethyl-1H-indole

    Cas Number:
    4583-55-5

    Mol. Formula:
    C10H10BrN

    M.W.:
    224.10

    Type:
    ---

    AlogP:
    3.55

    Polar Surface Area:
    15.79

    HBA:
    ---

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    ---

    Passes Ro3:
    N

    QED Weighted:
    0.70

    DETAILS
  20. ALA5186110

    Name:
    1-(5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl)-3-(meth
    Show More

    Mol. Formula:
    C12H11BrN4O4S

    M.W.:
    387.22

    Type:
    ---

    AlogP:
    1.70

    Polar Surface Area:
    96.61

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.80

    DETAILS
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