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  1. ALA1096282

    Name:
    3-Adamantan-1-yl-6-cyclopropylmethyl-1-(4,4,4-trif
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    Mol. Formula:
    C23H28F3N5O2

    M.W.:
    463.50

    Type:
    Small molecule

    AlogP:
    3.52

    Polar Surface Area:
    82.67

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.65

    DETAILS
  2. ALA1098624

    Name:
    1-(2-cyclohexylethyl)-6-methyl-3-(3-(trifluorometh
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    Mol. Formula:
    C21H22F3N5O3

    M.W.:
    449.43

    Type:
    Small molecule

    AlogP:
    3.37

    Polar Surface Area:
    91.90

    HBA:
    8

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.59

    DETAILS
  3. ALA1094978

    Name:
    1-((4,4-difluorocyclohexyl)methyl)-3-(3-fluorophen
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    Mol. Formula:
    C19H18F3N5O2

    M.W.:
    405.38

    Type:
    Small molecule

    AlogP:
    2.47

    Polar Surface Area:
    82.67

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.67

    DETAILS
  4. ALA1098318

    Name:
    1-(2-cyclopropylethyl)-6-(cyclopropylmethyl)-3-(3,
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    Mol. Formula:
    C20H19Cl2N5O2

    M.W.:
    432.31

    Type:
    Small molecule

    AlogP:
    3.48

    Polar Surface Area:
    82.67

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.60

    DETAILS
  5. ALA1098317

    Name:
    3-(3,4-dichlorophenyl)-1,6-dimethylpyrimido[5,4-e]
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    Cas Number:
    42285-69-8

    Mol. Formula:
    C13H9Cl2N5O2

    M.W.:
    338.15

    Type:
    Small molecule

    AlogP:
    1.35

    Polar Surface Area:
    82.67

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.67

    DETAILS
  6. ALA1098934

    Name:
    3-(4-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e]
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    Mol. Formula:
    C14H12ClN5O2

    M.W.:
    317.74

    Type:
    Small molecule

    AlogP:
    1.18

    Polar Surface Area:
    82.67

    HBA:
    7

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.71

    DETAILS
  7. ALA1098933

    Name:
    1-butyl-6-methyl-3-(4-(trifluoromethoxy)phenyl)pyr
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    Mol. Formula:
    C17H16F3N5O3

    M.W.:
    395.34

    Type:
    Small molecule

    AlogP:
    2.20

    Polar Surface Area:
    91.90

    HBA:
    8

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.66

    DETAILS
  8. ALA1098932

    Name:
    3-(benzo[d]thiazol-2-yl)-1,6-dibutylpyrimido[5,4-e
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    Mol. Formula:
    C20H22N6O2S

    M.W.:
    410.50

    Type:
    Small molecule

    AlogP:
    3.18

    Polar Surface Area:
    95.56

    HBA:
    9

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.46

    DETAILS
  9. ALA1096274

    Name:
    3-(benzo[d]thiazol-2-yl)-1-butyl-6-propylpyrimido[
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    Mol. Formula:
    C19H20N6O2S

    M.W.:
    396.48

    Type:
    Small molecule

    AlogP:
    2.79

    Polar Surface Area:
    95.56

    HBA:
    9

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.50

    DETAILS
  10. ALA1097961

    Name:
    3-(benzo[d]thiazol-2-yl)-1-butyl-6-ethylpyrimido[5
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    Mol. Formula:
    C18H18N6O2S

    M.W.:
    382.45

    Type:
    Small molecule

    AlogP:
    2.40

    Polar Surface Area:
    95.56

    HBA:
    9

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.53

    DETAILS
  11. ALA2298969

    Name:
    (S,E)-N-(3-ethyl-1H-indol-1-yl)-7-methoxytetradec-
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    Mol. Formula:
    C25H38N2O2

    M.W.:
    398.59

    Type:
    Small molecule

    AlogP:
    6.38

    Polar Surface Area:
    43.26

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    14

    Passes Ro3:
    N

    QED Weighted:
    0.30

    DETAILS
  12. ALA2283040

    Name:
    2-(3-(4-(2-(4-(4-nitrophenyl)piperazin-1-yl)-2-oxo
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    Mol. Formula:
    C32H31N5O4

    M.W.:
    549.63

    Type:
    Small molecule

    AlogP:
    4.62

    Polar Surface Area:
    99.89

    HBA:
    6

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.23

    DETAILS
  13. ALA2283037

    Name:
    (E)-N-(2-hydroxyethyl)-N-{4-[3-(3-oxo-1Hpyrrolo[3,
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    Mol. Formula:
    C24H23N3O3

    M.W.:
    401.47

    Type:
    Small molecule

    AlogP:
    2.56

    Polar Surface Area:
    82.53

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  14. ALA2283034

    Name:
    (E)-N-{3-[4-(2-oxo-2-(pyrrolidin-1-yl)ethyl)phenyl
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    Mol. Formula:
    C26H25N3O2

    M.W.:
    411.51

    Type:
    Small molecule

    AlogP:
    4.07

    Polar Surface Area:
    53.51

    HBA:
    3

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.64

    DETAILS
  15. ALA2283031

    Name:
    (E)-2-(3-(4-(2-(4-(4-methoxyphenyl)piperazin-1-yl)
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    Mol. Formula:
    C33H32N4O3

    M.W.:
    532.64

    Type:
    Small molecule

    AlogP:
    4.80

    Polar Surface Area:
    65.98

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS
  16. ALA2283029

    Name:
    (E)-N-{4-[3-(3-oxo-1H-pyrrolo[3,4-b]quinolin-2(3H)
    Show More

    Mol. Formula:
    C22H18N2O3

    M.W.:
    358.40

    Type:
    Small molecule

    AlogP:
    3.53

    Polar Surface Area:
    70.50

    HBA:
    3

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    5

    Passes Ro3:
    N

    QED Weighted:
    0.76

    DETAILS
  17. ALA4548905

    Name:
    (E)-16-(3'-nitrobenzylidene)-3-hydroxy-2-methoxyes
    Show More

    Mol. Formula:
    C26H27NO5

    M.W.:
    433.50

    Type:
    Unknown

    AlogP:
    5.43

    Polar Surface Area:
    89.67

    HBA:
    5

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.40

    DETAILS
  18. ALA4546522

    Name:
    (2'E)-1-(3,17beta-dihydroxy-1,3,5(10)-estratrienyl
    Show More

    Mol. Formula:
    C27H29ClO3

    M.W.:
    436.98

    Type:
    Unknown

    AlogP:
    6.16

    Polar Surface Area:
    57.53

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.45

    DETAILS
  19. ALA4550270

    Name:
    (2'E)-1-(3,17beta-dihydroxy-1,3,5(10)-estratrienyl
    Show More

    Mol. Formula:
    C34H36O4

    M.W.:
    508.66

    Type:
    Unknown

    AlogP:
    7.08

    Polar Surface Area:
    66.76

    HBA:
    4

    HBD:
    2

    #RO5 Violations:
    2

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.28

    DETAILS
  20. ALA4549246

    Name:
    (E)-3-(4-(3-(4-chlorophenyl)acryloyl)phenoxy)propy
    Show More

    Mol. Formula:
    C24H26ClNO2S2

    M.W.:
    460.06

    Type:
    Unknown

    AlogP:
    6.51

    Polar Surface Area:
    29.54

    HBA:
    4

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    8

    Passes Ro3:
    N

    QED Weighted:
    0.19

    DETAILS
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