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  1. ALA5174955

    Name:
    7-[(1R,5S)-1-amino-5-fluoro-3-azabicyclo[3.3.0]oct
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    Cas Number:
    1356918-39-2

    Mol. Formula:
    C21H27ClF3N3O5

    M.W.:
    493.91

    Type:
    ---

    AlogP:
    2.84

    Polar Surface Area:
    88.56

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.80

    DETAILS
  2. ALA3275473

    Name:
    1,beta-Dimethyl-2-nitro-1H-imidazole-5-ethanol

    Mol. Formula:
    C7H11N3O3

    M.W.:
    185.18

    Type:
    Small molecule

    AlogP:
    0.42

    Polar Surface Area:
    81.19

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.55

    DETAILS
  3. ALA3274659

    Name:
    8-(1-methyl-5-nitro-1H-imidazol-2-ylthio)octanoic
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    Cas Number:
    64444-88-8

    Mol. Formula:
    C12H19N3O4S

    M.W.:
    301.37

    Type:
    Small molecule

    AlogP:
    2.85

    Polar Surface Area:
    98.26

    HBA:
    6

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    10

    Passes Ro3:
    N

    QED Weighted:
    0.31

    DETAILS
  4. ALA3274635

    Name:
    4-(2-(1-methyl-1H-imidazol-2-ylthio)ethoxy)benzoic
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    Mol. Formula:
    C13H14N2O3S

    M.W.:
    278.33

    Type:
    Small molecule

    AlogP:
    2.29

    Polar Surface Area:
    64.35

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.65

    DETAILS
  5. ALA2335079

    Name:
    2-((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,
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    Mol. Formula:
    C30H35NO8

    M.W.:
    537.61

    Type:
    Small molecule

    AlogP:
    3.65

    Polar Surface Area:
    144.04

    HBA:
    8

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.30

    DETAILS
  6. ALA2335078

    Name:
    (2-Nitro-phenyl)-acetic acid 2-((4aR,4bS,5S,6aS,6b
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    Mol. Formula:
    C33H39NO9

    M.W.:
    593.67

    Type:
    Small molecule

    AlogP:
    4.42

    Polar Surface Area:
    142.27

    HBA:
    9

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  7. ALA2335077

    Name:
    3-(2-Nitro-phenyl)-propionic acid 2-((4aR,4bS,5S,6
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    Mol. Formula:
    C34H41NO9

    M.W.:
    607.70

    Type:
    Small molecule

    AlogP:
    4.81

    Polar Surface Area:
    142.27

    HBA:
    9

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.24

    DETAILS
  8. ALA2335074

    Name:
    3-phenyl-N-(4-(5-p-tolyl-3-(trifluoromethyl)-1H-py
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    Mol. Formula:
    C26H22F3N3O3S

    M.W.:
    513.54

    Type:
    Small molecule

    AlogP:
    5.30

    Polar Surface Area:
    81.06

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    2

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.36

    DETAILS
  9. ALA2335073

    Name:
    2-((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,
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    Mol. Formula:
    C30H36O6

    M.W.:
    492.61

    Type:
    Small molecule

    AlogP:
    3.74

    Polar Surface Area:
    100.90

    HBA:
    6

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.59

    DETAILS
  10. ALA1241590

    Name:
    florfenicol

    Cas Number:
    73231-34-2

    Mol. Formula:
    C12H14Cl2FNO4S

    M.W.:
    358.22

    Type:
    Small molecule

    AlogP:
    1.38

    Polar Surface Area:
    83.47

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.75

    DETAILS
  11. ALA452731

    Name:
    2,2'-(4,4'-thiobis(4,1-phenylene))bis(N-isopropyl-
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    Mol. Formula:
    C34H34N8S

    M.W.:
    586.77

    Type:
    Small molecule

    AlogP:
    7.57

    Polar Surface Area:
    129.12

    HBA:
    5

    HBD:
    6

    #RO5 Violations:
    3

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.08

    DETAILS
  12. ALA462451

    Name:
    2-(4-(4-(1H-benzo[d]imidazol-2-yl)phenethyl)phenyl
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    Mol. Formula:
    C32H30N6

    M.W.:
    498.63

    Type:
    Small molecule

    AlogP:
    6.88

    Polar Surface Area:
    93.24

    HBA:
    3

    HBD:
    4

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.14

    DETAILS
  13. ALA452741

    Name:
    N-isopropyl-2-(6-(4-(5-(N-isopropylcarbamimidoyl)-
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    Mol. Formula:
    C35H37N9

    M.W.:
    583.74

    Type:
    Small molecule

    AlogP:
    6.60

    Polar Surface Area:
    142.01

    HBA:
    5

    HBD:
    6

    #RO5 Violations:
    3

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.08

    DETAILS
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