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  1. ALA1097210

    Name:
    (1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24S,26
    Show More

    Mol. Formula:
    C50H72O14

    M.W.:
    897.11

    Type:
    Small molecule

    AlogP:
    5.27

    Polar Surface Area:
    159.06

    HBA:
    14

    HBD:
    2

    #RO5 Violations:
    3

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.28

    DETAILS
  2. ALA1097207

    Name:
    beta-naphthoylbrevetoxin

    Mol. Formula:
    C61H78O15

    M.W.:
    1051.28

    Type:
    Small molecule

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  3. ALA2111720

    Name:
    (3S,6R,9S,12R,15S,18R)-3,9-Di-sec-butyl-4,6,10,12,
    Show More

    Mol. Formula:
    C27H45N3O9

    M.W.:
    555.67

    Type:
    Small molecule

    AlogP:
    1.39

    Polar Surface Area:
    139.83

    HBA:
    9

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  4. ALA2079552

    Name:
    22,23-Dihydroavermectin B1

    Cas Number:
    65195-56-4

    Mol. Formula:
    C47H70O14

    M.W.:
    859.06

    Type:
    Small molecule

    AlogP:
    4.99

    Polar Surface Area:
    170.06

    HBA:
    14

    HBD:
    3

    #RO5 Violations:
    2

    #Rotatable Bonds:
    7

    Passes Ro3:
    N

    QED Weighted:
    0.23

    DETAILS
  5. Type:
    Small molecule

    AlogP:
    2.15

    Polar Surface Area:
    15.60

    HBA:
    3

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    1

    Passes Ro3:
    Y

    QED Weighted:
    0.70

    DETAILS
  6. ALA545416

    Name:
    1-(2,6-Difluoro-benzoyl)-3-[3-(2,3,5,6-tetrahydro-
    Show More

    Mol. Formula:
    C19H17ClF2N4O2S

    M.W.:
    438.89

    Type:
    Small molecule

    AlogP:
    3.39

    Polar Surface Area:
    73.80

    HBA:
    5

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.83

    DETAILS
  7. ALA402416

    Name:
    1'-{[5-(2-phenylethynyl)furan-2-yl]carbonyl}-2H-sp
    Show More

    Cas Number:
    1025795-12-3

    Mol. Formula:
    C33H30N2O5

    M.W.:
    534.61

    Type:
    Small molecule

    AlogP:
    3.70

    Polar Surface Area:
    68.70

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.65

    DETAILS
  8. ALA175160

    Name:
    5-Isothiocyanato-2-pyridin-3-yl-benzooxazole

    Cas Number:
    61382-22-7

    Mol. Formula:
    C13H7N3OS

    M.W.:
    253.29

    Type:
    Small molecule

    AlogP:
    3.62

    Polar Surface Area:
    51.28

    HBA:
    5

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.52

    DETAILS
  9. ALA150388

    Name:
    N(benzimidoyl chloride) 2,3,4-trichloro-Phenylamin
    Show More

    Mol. Formula:
    C13H8Cl4N2

    M.W.:
    334.03

    Type:
    Small molecule

    AlogP:
    5.66

    Polar Surface Area:
    24.39

    HBA:
    2

    HBD:
    1

    #RO5 Violations:
    1

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.44

    DETAILS
  10. ALA136478

    Name:
    Sodium nitroprusside

    Mol. Formula:
    C5FeN6Na2O

    M.W.:
    261.92

    Type:
    Small molecule

    AlogP:
    ---

    Polar Surface Area:
    ---

    HBA:
    ---

    HBD:
    ---

    #RO5 Violations:
    na

    #Rotatable Bonds:
    ---

    Passes Ro3:
    ---

    QED Weighted:
    ---

    DETAILS
  11. ALA344694

    Name:
    (2R)-1-(oxido-NNO-azoxy)pyrrolidine-2-carboxylate;
    Show More

    Mol. Formula:
    C5H7N3Na2O4

    M.W.:
    219.11

    Type:
    Small molecule

    AlogP:
    -0.20

    Polar Surface Area:
    99.20

    HBA:
    3

    HBD:
    2

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS
  12. Type:
    Small molecule

    AlogP:
    7.09

    Polar Surface Area:
    57.53

    HBA:
    2

    HBD:
    2

    #RO5 Violations:
    1

    #Rotatable Bonds:
    1

    Passes Ro3:
    N

    QED Weighted:
    0.41

    DETAILS
  13. ALA326060

    Name:
    (3S,6R,9S,12R,15S,18R)-3,9,15-Tri-sec-butyl-4,6,10
    Show More

    Mol. Formula:
    C30H51N3O9

    M.W.:
    597.75

    Type:
    Small molecule

    AlogP:
    2.41

    Polar Surface Area:
    139.83

    HBA:
    9

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.33

    DETAILS
  14. ALA418846

    Name:
    (3S,6R,9S,12R,15S,18R)-6-Butyl-3,9,15-tri-sec-buty
    Show More

    Mol. Formula:
    C33H57N3O9

    M.W.:
    639.83

    Type:
    Small molecule

    AlogP:
    3.58

    Polar Surface Area:
    139.83

    HBA:
    9

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.27

    DETAILS
  15. ALA110040

    Name:
    (3S,6R,9S,12R,15S,18R)-3,9,15-Tri-sec-butyl-6,12,1
    Show More

    Mol. Formula:
    C36H63N3O9

    M.W.:
    681.91

    Type:
    Small molecule

    AlogP:
    4.32

    Polar Surface Area:
    139.83

    HBA:
    9

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    9

    Passes Ro3:
    N

    QED Weighted:
    0.26

    DETAILS
  16. ALA113117

    Name:
    (3S,6R,9S,12R,15S,18R)-3,9-Di-sec-butyl-4,6,10,12,
    Show More

    Mol. Formula:
    C27H45N3O9

    M.W.:
    555.67

    Type:
    Small molecule

    AlogP:
    1.39

    Polar Surface Area:
    139.83

    HBA:
    9

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    4

    Passes Ro3:
    N

    QED Weighted:
    0.37

    DETAILS
  17. ALA109913

    Name:
    (3S,6R,9S,12R,15S)-3,9,15-Tri-sec-butyl-4,6,10,12,
    Show More

    Mol. Formula:
    C29H49N3O9

    M.W.:
    583.72

    Type:
    Small molecule

    AlogP:
    2.03

    Polar Surface Area:
    139.83

    HBA:
    9

    HBD:
    ---

    #RO5 Violations:
    1

    #Rotatable Bonds:
    6

    Passes Ro3:
    N

    QED Weighted:
    0.34

    DETAILS
  18. ALA22508

    Name:
    3-Ethoxy-benzaldehyde

    Cas Number:
    22924-15-8

    Mol. Formula:
    C9H10O2

    M.W.:
    150.18

    Type:
    Small molecule

    AlogP:
    1.90

    Polar Surface Area:
    26.30

    HBA:
    2

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    Y

    QED Weighted:
    0.61

    DETAILS
  19. ALA22531

    Name:
    3-Phenoxy-benzaldehyde

    Cas Number:
    39515-51-0

    Mol. Formula:
    C13H10O2

    M.W.:
    198.22

    Type:
    Small molecule

    AlogP:
    3.29

    Polar Surface Area:
    26.30

    HBA:
    2

    HBD:
    ---

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    3

    Passes Ro3:
    N

    QED Weighted:
    0.71

    DETAILS
  20. ALA276965

    Name:
    5-(3-Methoxy-phenyl)-2H-tetrazole

    Cas Number:
    73096-36-3

    Mol. Formula:
    C8H8N4O

    M.W.:
    176.18

    Type:
    Small molecule

    AlogP:
    0.88

    Polar Surface Area:
    63.69

    HBA:
    4

    HBD:
    1

    #RO5 Violations:
    ---

    #Rotatable Bonds:
    2

    Passes Ro3:
    N

    QED Weighted:
    0.74

    DETAILS
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