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  1. ALA3104706

    Name:
    (2E,5E)-2,5-bis(4-(azidomethyl)benzylidene)cyclopentanone

    Mol. Formula:
    C21H18N6O

    M.W.:
    370.42

    Type:
    Small molecule

    AlogP:
    6.14

    Polar Surface Area:
    114.59

    HBA:
    3

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  2. ALA3104705

    Name:
    (2E,5E)-2,5-bis(4-((4-phenyl-1H-1,2,3-triazol-1-yl)methyl)-benzylidene)cyclShow More

    Mol. Formula:
    C37H30N6O

    M.W.:
    574.69

    Type:
    Small molecule

    AlogP:
    7.13

    Polar Surface Area:
    78.49

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    2

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.18

    DETAILS
  3. ALA3104703

    Name:
    (2E,6E)-2,6-bis((1H-pyrrol-2-yl)methylene)cyclohexanone

    Mol. Formula:
    C16H16N2O

    M.W.:
    252.32

    Type:
    Small molecule

    AlogP:
    3.56

    Polar Surface Area:
    48.65

    HBA:
    1

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.79

    DETAILS
  4. ALA3104702

    Name:
    (2E,5E)-2,5-bis((1H-pyrrol-2-yl)methylene)cyclopentanone

    Mol. Formula:
    C15H14N2O

    M.W.:
    238.29

    Type:
    Small molecule

    AlogP:
    3.17

    Polar Surface Area:
    48.65

    HBA:
    1

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.78

    DETAILS
  5. ALA3104700

    Name:
    (2E,5E)-2,5-bis(isoquinolin-5-ylmethylene)cyclopentanone

    Mol. Formula:
    C25H18N2O

    M.W.:
    362.43

    Type:
    Small molecule

    AlogP:
    5.61

    Polar Surface Area:
    42.85

    HBA:
    3

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.44

    DETAILS
  6. ALA3104698

    Name:
    2,5-bis(quinolin-4-ylmethylene)cyclopentanone

    Mol. Formula:
    C25H18N2O

    M.W.:
    362.43

    Type:
    Small molecule

    AlogP:
    5.61

    Polar Surface Area:
    42.85

    HBA:
    3

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.44

    DETAILS
  7. ALA3104696

    Name:
    2,5-bis(4-methylbenzylidene)cyclopentanone

    Mol. Formula:
    C21H20O

    M.W.:
    288.39

    Type:
    Small molecule

    AlogP:
    5.13

    Polar Surface Area:
    17.07

    HBA:
    1

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.70

    DETAILS
  8. (S)-2-(4-Nitrobenzamido)pentanedioic acid

    Name:
    N-p-Nitrobenzoyl-L-glutamic acid

    Mol. Formula:
    C12H12N2O7

    M.W.:
    296.24

    Type:
    Small molecule

    AlogP:
    0.64

    Polar Surface Area:
    146.84

    HBA:
    5

    HBD:
    3

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.49

    DETAILS
  9. ALA1824792

    Name:
    N-p-Nitrobenzyl-(R)-2-amino-1-butanol

    Mol. Formula:
    C11H16N2O3

    M.W.:
    224.26

    Type:
    Small molecule

    AlogP:
    1.46

    Polar Surface Area:
    75.40

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.57

    DETAILS
  10. ALA1824791

    Name:
    N-alpha-Boc-N-epsilon-2-chloro benzyloxycarbonyl-L-lysine-p-nitrophenylesteShow More

    Mol. Formula:
    C25H30ClN3O8

    M.W.:
    535.98

    Type:
    Small molecule

    AlogP:
    5.14

    Polar Surface Area:
    146.10

    HBA:
    8

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    11

    Passes Ro3:
    N

    QED Weighted:
    0.13

    DETAILS
  11. ALA1094857

    Name:
    (2R(S),7R(S))-7-Hydroxybicyclo[2.2.1]heptan-2-yl nitrate

    Mol. Formula:
    C7H11NO4

    M.W.:
    173.17

    Type:
    Small molecule

    AlogP:
    0.35

    Polar Surface Area:
    72.60

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.48

    DETAILS
  12. ALA1094856

    Name:
    (2S(R),7R(S))-7-Hydroxybicyclo[2.2.1]heptan-2-yl nitrate

    Mol. Formula:
    C7H11NO4

    M.W.:
    173.17

    Type:
    Small molecule

    AlogP:
    0.35

    Polar Surface Area:
    72.60

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.48

    DETAILS
  13. ALA1096674

    Name:
    (1S(R),2S(R),5R(S),6R(S))-5-Bromo-9-oxabicyclo[4.2.1]nonan-2-yl nitrate

    Mol. Formula:
    C8H12BrNO4

    M.W.:
    266.09

    Type:
    Small molecule

    AlogP:
    1.67

    Polar Surface Area:
    61.60

    HBA:
    4

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.43

    DETAILS
  14. ALA556671

    Name:
    (1R(S),2R(S),3S(R),4S(R))-2,3-Dihydroxycyclo-hexane-1,4-diyl dinitrate

    Mol. Formula:
    C6H10N2O8

    M.W.:
    238.15

    Type:
    Small molecule

    AlogP:
    -1.34

    Polar Surface Area:
    145.20

    HBA:
    8

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.45

    DETAILS
  15. ALA556256

    Name:
    trans-(1S(R),2S(R))-2-Hydroxycyclooctyl nitrate

    Mol. Formula:
    C8H15NO4

    M.W.:
    189.21

    Type:
    Small molecule

    AlogP:
    1.28

    Polar Surface Area:
    72.60

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.52

    DETAILS
  16. ALA563619

    Name:
    trans-(R(S))-2-Hydroxy-1-phenylethyl nitrate

    Mol. Formula:
    C8H9NO4

    M.W.:
    183.16

    Type:
    Small molecule

    AlogP:
    0.93

    Polar Surface Area:
    72.60

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.56

    DETAILS
  17. ALA556791

    Name:
    9(R(S))-Hydroxy-1,2,3,4-tetrahydro-1,4-methano-naphthalen-2(R(S)-yl nitrate

    Mol. Formula:
    C11H11NO4

    M.W.:
    221.21

    Type:
    Small molecule

    AlogP:
    1.21

    Polar Surface Area:
    72.60

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.60

    DETAILS
  18. ALA561220

    Name:
    (1S(R),3S(R),4S(R),6S(R))-4,6-Dihydroxycyclo-hexane-1,3-diyl dinitrate

    Mol. Formula:
    C6H10N2O8

    M.W.:
    238.15

    Type:
    Small molecule

    AlogP:
    -1.34

    Polar Surface Area:
    145.20

    HBA:
    8

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.45

    DETAILS
  19. ALA562358

    Name:
    trans-(1S(R),2S(R))-2-Hydroxycyclohexyl nitrate

    Mol. Formula:
    C6H11NO4

    M.W.:
    161.16

    Type:
    Small molecule

    AlogP:
    0.50

    Polar Surface Area:
    72.60

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.47

    DETAILS
  20. ALA555721

    Name:
    trans-(1S(R),6S(R))-6-Hydroxycyclohex-3-enyl nitrate

    Mol. Formula:
    C6H9NO4

    M.W.:
    159.14

    Type:
    Small molecule

    AlogP:
    0.27

    Polar Surface Area:
    72.60

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.36

    DETAILS
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