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ALA5280374 Name:
1'-(benzylideneamino)-5'-oxo-1',4a,5',9a-tetrahydr
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Mol. Formula:
C24H18N4O
M.W.:
378.44
Type:
---
AlogP:
3.74
Polar Surface Area:
68.49
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.81
DETAILS
CLOSE
ALA5289753 Name:
Imbricatin
Mol. Formula:
C16H14O4
M.W.:
270.28
Type:
---
AlogP:
2.76
Polar Surface Area:
58.92
HBA:
4
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.84
DETAILS
CLOSE
ALA1085176 Name:
8-hydroxy-3-methoxy-iso-seco-tanaparatholide
Mol. Formula:
C16H20O6
M.W.:
308.33
Type:
Small molecule
AlogP:
0.73
Polar Surface Area:
89.90
HBA:
6
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.59
DETAILS
CLOSE
ALA1085175 Name:
(4R,5S)-5-(3,5-dihydroxy-2-methylcyclopent-1-enyl)
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Mol. Formula:
C15H18O5
M.W.:
278.30
Type:
Small molecule
AlogP:
1.10
Polar Surface Area:
80.67
HBA:
5
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.62
DETAILS
CLOSE
ALA1085174 Name:
3-beta-oxy-iso-secotanapartholide
Mol. Formula:
C15H18O5
M.W.:
278.30
Type:
Small molecule
AlogP:
1.10
Polar Surface Area:
80.67
HBA:
5
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.62
DETAILS
CLOSE
ALA1085173 Name:
3-beta-methoxy-iso-secotanapartholide
Mol. Formula:
C16H20O5
M.W.:
292.33
Type:
Small molecule
AlogP:
1.76
Polar Surface Area:
69.67
HBA:
5
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.57
DETAILS
CLOSE
ALA4790385 Name:
Persicunin E; 13-(11-((3R,5R,10S)-3-hydroxy-4,4,17
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Mol. Formula:
C21H30O5
M.W.:
362.47
Type:
Unknown
AlogP:
3.32
Polar Surface Area:
72.83
HBA:
5
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.78
DETAILS
CLOSE
ALA4757347 Name:
3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyp
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Mol. Formula:
C27H17Br2NO5
M.W.:
595.24
Type:
Unknown
AlogP:
6.35
Polar Surface Area:
88.76
HBA:
6
HBD:
2
#RO5 Violations:
2
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.16
DETAILS
CLOSE
ALA4756932 Name:
Persicunin F; (3R,5S,8S,9R,10S,13S,15S)-3-hydroxy-
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Mol. Formula:
C21H32O6
M.W.:
380.48
Type:
Unknown
AlogP:
2.61
Polar Surface Area:
82.06
HBA:
6
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.70
DETAILS
CLOSE
ALA5198953 Name:
2-(5-(2-hydroxyphenyl)-1-(4-isopropylphenyl)-1H-1,
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Mol. Formula:
C24H20F3N3O2
M.W.:
439.44
Type:
---
AlogP:
6.15
Polar Surface Area:
71.17
HBA:
5
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.40
DETAILS
CLOSE
ALA5198799 Name:
2-(1-(4-bromophenyl)-5-(2-hydroxyphenyl)-1H-1,2,4-
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Mol. Formula:
C21H13BrF3N3O2
M.W.:
476.25
Type:
---
AlogP:
5.79
Polar Surface Area:
71.17
HBA:
5
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.39
DETAILS
CLOSE
ALA5198630 Name:
Colletotricandin A
Mol. Formula:
C25H36O9
M.W.:
480.55
Type:
---
AlogP:
1.84
Polar Surface Area:
156.91
HBA:
9
HBD:
6
#RO5 Violations:
1
#Rotatable Bonds:
10
Passes Ro3:
N
QED Weighted:
0.17
DETAILS
CLOSE
ALA5196356 Name:
2-(5-(2-hydroxyphenyl)-1-(p-tolyl)-1H-1,2,4-triazo
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Mol. Formula:
C22H16F3N3O2
M.W.:
411.38
Type:
---
AlogP:
5.34
Polar Surface Area:
71.17
HBA:
5
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.48
DETAILS
CLOSE
ALA5193453 Name:
2-(1-(2,4-dimethylphenyl)-5-(2-hydroxyphenyl)-1H-1
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Mol. Formula:
C23H18F3N3O2
M.W.:
425.41
Type:
---
AlogP:
5.65
Polar Surface Area:
71.17
HBA:
5
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.45
DETAILS
CLOSE
ALA5189198 Name:
2-(1-(3,5-difluorophenyl)-5-(2-hydroxyphenyl)-1H-1
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Mol. Formula:
C21H12F5N3O2
M.W.:
433.34
Type:
---
AlogP:
5.31
Polar Surface Area:
71.17
HBA:
5
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.43
DETAILS
CLOSE
ALA5182915 Name:
2-(5-(2-hydroxyphenyl)-1-(3-methoxyphenyl)-1H-1,2,
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Mol. Formula:
C22H16F3N3O3
M.W.:
427.38
Type:
---
AlogP:
5.04
Polar Surface Area:
80.40
HBA:
6
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.48
DETAILS
CLOSE
ALA5181011 Name:
3-methoxy indole
Cas Number:
16712-55-3
Mol. Formula:
C9H9NO
M.W.:
147.18
Type:
---
AlogP:
2.18
Polar Surface Area:
25.02
HBA:
1
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
Y
QED Weighted:
0.66
DETAILS
CLOSE
ALA5180515 Name:
Cladobotrin VI
Mol. Formula:
C11H14O5
M.W.:
226.23
Type:
---
AlogP:
0.45
Polar Surface Area:
79.90
HBA:
5
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.78
DETAILS
CLOSE
ALA5179075 Name:
2-(5-(2-hydroxyphenyl)-1-(4-iodophenyl)-1H-1,2,4-t
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Mol. Formula:
C21H13F3IN3O2
M.W.:
523.25
Type:
---
AlogP:
5.64
Polar Surface Area:
71.17
HBA:
5
HBD:
2
#RO5 Violations:
2
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.34
DETAILS
CLOSE
ALA5178244 Name:
2-(1-(4-ethylphenyl)-5-(2-hydroxyphenyl)-1H-1,2,4-
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Mol. Formula:
C23H18F3N3O2
M.W.:
425.41
Type:
---
AlogP:
5.59
Polar Surface Area:
71.17
HBA:
5
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.45
DETAILS
CLOSE
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