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  1. ALA5277300

    Name:
    4-hydroxy-2-hexenal

    Mol. Formula:
    C6H10O2

    M.W.:
    114.14

    Type:
    ---

    AlogP:
    0.51

    Polar Surface Area:
    37.30

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    Y

    QED Weighted:
    0.43

    DETAILS
  2. ALA3559427

    Name:
    Adenosine analogue

    Mol. Formula:
    C40H42N8O15P2

    M.W.:
    936.77

    Type:
    Small molecule

    AlogP:
    0.98

    Polar Surface Area:
    325.20

    HBA:
    19

    HBD:
    7

    #RO5 Violations:
    3

    #Rotatable Bonds:
    17

    Passes Ro3:
    N

    QED Weighted:
    0.05

    DETAILS
  3. ALA3350919

    Name:
    NAD+ analogue

    Mol. Formula:
    C39H40N8O15P2

    M.W.:
    922.74

    Type:
    Small molecule

    AlogP:
    0.94

    Polar Surface Area:
    325.20

    HBA:
    19

    HBD:
    7

    #RO5 Violations:
    3

    #Rotatable Bonds:
    16

    Passes Ro3:
    N

    QED Weighted:
    0.05

    DETAILS
  4. ALA3350060

    Name:
    (2R,3S,4R)-2-(hydroxymethyl)-5-{6-[(1,2,3,4-tetrahydronaphthalen-1-yl)aminoShow More

    Mol. Formula:
    C20H23N5O4

    M.W.:
    397.44

    Type:
    Small molecule

    AlogP:
    0.93

    Polar Surface Area:
    125.55

    HBA:
    9

    HBD:
    4

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  5. ALA3212055

    Name:
    SID22413199

    Mol. Formula:
    C15H15BrN4O2S

    M.W.:
    395.28

    Type:
    Small molecule

    AlogP:
    2.44

    Polar Surface Area:
    68.51

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.62

    DETAILS
  6. ALA3207423

    Name:
    SID26665825

    Mol. Formula:
    C17H18N2O4

    M.W.:
    314.34

    Type:
    Small molecule

    AlogP:
    4.19

    Polar Surface Area:
    95.96

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.50

    DETAILS
  7. ALA3199294

    Name:
    SID26662117

    Mol. Formula:
    C14H13N3O2

    M.W.:
    255.28

    Type:
    Small molecule

    AlogP:
    2.49

    Polar Surface Area:
    67.49

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.67

    DETAILS
  8. ALA3199045

    Name:
    SID17411888

    Mol. Formula:
    C22H16N4O3

    M.W.:
    384.39

    Type:
    Small molecule

    AlogP:
    4.16

    Polar Surface Area:
    90.39

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.30

    DETAILS
  9. ALA3198979

    Name:
    SID49679195

    Mol. Formula:
    C14H19ClN6O3

    M.W.:
    354.80

    Type:
    Small molecule

    AlogP:
    1.07

    Polar Surface Area:
    116.65

    HBA:
    9

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.27

    DETAILS
  10. ALA3198956

    Name:
    SID49679033

    Mol. Formula:
    C9H9Cl3N6

    M.W.:
    307.57

    Type:
    Small molecule

    AlogP:
    1.74

    Polar Surface Area:
    81.12

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  11. ALA3198124

    Name:
    SID49670054

    Mol. Formula:
    C12H17ClN6O2

    M.W.:
    312.76

    Type:
    Small molecule

    AlogP:
    0.85

    Polar Surface Area:
    110.58

    HBA:
    8

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.42

    DETAILS
  12. ALA3197223

    Name:
    SID26661981

    Mol. Formula:
    C12H10N4O2

    M.W.:
    242.24

    Type:
    Small molecule

    AlogP:
    1.50

    Polar Surface Area:
    80.38

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.65

    DETAILS
  13. ALA3195038

    Name:
    SID47198506

    Mol. Formula:
    C13H18N6

    M.W.:
    258.33

    Type:
    Small molecule

    AlogP:
    1.74

    Polar Surface Area:
    81.12

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.50

    DETAILS
  14. ALA3194486

    Name:
    SID7975843

    Mol. Formula:
    C13H10N4O

    M.W.:
    238.25

    Type:
    Small molecule

    AlogP:
    2.41

    Polar Surface Area:
    74.16

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.67

    DETAILS
  15. ALA3194044

    Name:
    SID24811989

    Mol. Formula:
    C19H22N2O3

    M.W.:
    326.40

    Type:
    Small molecule

    AlogP:
    3.18

    Polar Surface Area:
    59.92

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.60

    DETAILS
  16. ALA3192075

    Name:
    SID49672912

    Mol. Formula:
    C14H19ClN6O3

    M.W.:
    354.80

    Type:
    Small molecule

    AlogP:
    0.93

    Polar Surface Area:
    116.65

    HBA:
    9

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.27

    DETAILS
  17. ALA3191104

    Name:
    SID47198363

    Mol. Formula:
    C9H9FN6

    M.W.:
    220.21

    Type:
    Small molecule

    AlogP:
    0.58

    Polar Surface Area:
    81.12

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.45

    DETAILS
  18. ALA3190339

    Name:
    SID49679196

    Mol. Formula:
    C9H9Cl3N6

    M.W.:
    307.57

    Type:
    Small molecule

    AlogP:
    1.74

    Polar Surface Area:
    81.12

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.51

    DETAILS
  19. ALA3190218

    Name:
    SID14744462

    Mol. Formula:
    C9H9Cl2N7O2

    M.W.:
    318.12

    Type:
    Small molecule

    AlogP:
    1.00

    Polar Surface Area:
    124.26

    HBA:
    8

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  20. ALA3189879

    Name:
    SID17507750

    Mol. Formula:
    C19H19N7O5

    M.W.:
    425.41

    Type:
    Small molecule

    AlogP:
    2.33

    Polar Surface Area:
    141.04

    HBA:
    11

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS
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