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ALA5286579 Name:
6'-amino-1-(2,4-dichlorobenzyl)-2'-(4,4-dimethyl-2
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Mol. Formula:
C27H21Cl2N3O3S2
M.W.:
570.52
Type:
---
AlogP:
6.08
Polar Surface Area:
104.26
HBA:
7
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.34
DETAILS
CLOSE
ALA5282102 Name:
6'-amino-5-chloro-2'-(4,4-dimethyl-2,6-dioxocycloh
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Mol. Formula:
C20H16ClN3O3S2
M.W.:
445.95
Type:
---
AlogP:
3.83
Polar Surface Area:
113.05
HBA:
7
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
N
QED Weighted:
0.46
DETAILS
CLOSE
ALA1081338 Name:
7beta-O-methylrosmanol
Cas Number:
24703-38-6
Mol. Formula:
C21H28O5
M.W.:
360.45
Type:
Small molecule
AlogP:
3.91
Polar Surface Area:
75.99
HBA:
5
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.62
DETAILS
CLOSE
ALA1081337 Name:
sagequinone methide A
Cas Number:
194472-90-7
Mol. Formula:
C20H24O4
M.W.:
328.41
Type:
Small molecule
AlogP:
3.64
Polar Surface Area:
63.60
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.75
DETAILS
CLOSE
ALA1081336 Name:
7beta-O-benzyl-11,12-di-O-methylrosmanol
Mol. Formula:
C29H36O5
M.W.:
464.60
Type:
Small molecule
AlogP:
6.09
Polar Surface Area:
53.99
HBA:
5
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.48
DETAILS
CLOSE
ALA1080422 Name:
7beta-O-benzylrosmanol
Mol. Formula:
C27H32O5
M.W.:
436.55
Type:
Small molecule
AlogP:
5.48
Polar Surface Area:
75.99
HBA:
5
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.49
DETAILS
CLOSE
ALA2296994 Name:
1-(1,3-Diphenylallylidene)-2-isonicotinohydrazone
Mol. Formula:
C21H17N3O
M.W.:
327.39
Type:
Small molecule
AlogP:
3.93
Polar Surface Area:
54.35
HBA:
3
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.57
DETAILS
CLOSE
ALA2296992 Name:
1-(1,3-diphenylallylidene)-(4-(1H-benzimidazol-2-y
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Mol. Formula:
C28H22N4
M.W.:
414.51
Type:
Small molecule
AlogP:
6.76
Polar Surface Area:
53.07
HBA:
3
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.24
DETAILS
CLOSE
ALA2296991 Name:
1-(4-phenylbut-3-en-2-ylidene)-(4-(1H-benzimidazol
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Mol. Formula:
C23H20N4
M.W.:
352.44
Type:
Small molecule
AlogP:
5.73
Polar Surface Area:
53.07
HBA:
3
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.36
DETAILS
CLOSE
ALA2296990 Name:
1-(1,3-diphenylallylidene)-(4-phenylthiazol-2-yl)h
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Mol. Formula:
C24H19N3S
M.W.:
381.50
Type:
Small molecule
AlogP:
6.34
Polar Surface Area:
37.28
HBA:
4
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.31
DETAILS
CLOSE
ALA2296989 Name:
1-(4-phenylbut-3-en-2-ylidene)-(4-phenylthiazol-2-
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Mol. Formula:
C19H17N3S
M.W.:
319.43
Type:
Small molecule
AlogP:
5.31
Polar Surface Area:
37.28
HBA:
4
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.51
DETAILS
CLOSE
ALA2296988 Name:
(4-benzylidene-2-methyloxazol-5(4H)-ylidene)-2-(2,
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Mol. Formula:
C17H13N5O5
M.W.:
367.32
Type:
Small molecule
AlogP:
3.72
Polar Surface Area:
132.26
HBA:
8
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.63
DETAILS
CLOSE
ALA2296987 Name:
(4-benzylidene-2-methyloxazol-5(4H)-ylidene)-2-phe
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Mol. Formula:
C17H15N3O
M.W.:
277.33
Type:
Small molecule
AlogP:
3.90
Polar Surface Area:
45.98
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.86
DETAILS
CLOSE
ALA4554627 Name:
6,6'-(Ethane-1,2-diylbis(azanediyl))bis(methylene)
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Mol. Formula:
C16H18N4O4
M.W.:
330.34
Type:
Unknown
AlogP:
0.75
Polar Surface Area:
124.44
HBA:
6
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.50
DETAILS
CLOSE
ALA4458494 Name:
6,6'-(Ethane-1,2-diylbis((4-methoxybenzyl)azanediy
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Mol. Formula:
C32H34N4O6
M.W.:
570.65
Type:
Unknown
AlogP:
4.59
Polar Surface Area:
125.32
HBA:
8
HBD:
2
#RO5 Violations:
1
#Rotatable Bonds:
15
Passes Ro3:
N
QED Weighted:
0.21
DETAILS
CLOSE
ALA4445766 Name:
N'-(4-ethoxybenzylidene)-2-(3-(3-(2-(2-(4-ethoxyph
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Mol. Formula:
C33H34N8O4S
M.W.:
638.75
Type:
Unknown
AlogP:
4.41
Polar Surface Area:
144.98
HBA:
12
HBD:
2
#RO5 Violations:
2
#Rotatable Bonds:
16
Passes Ro3:
N
QED Weighted:
0.09
DETAILS
CLOSE
ALA4441936 Name:
2-(3-(2-oxo-3-(2-(2-(pyridin-2-yl)ethylidene)hydra
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Mol. Formula:
C27H24N10O2S
M.W.:
552.62
Type:
Unknown
AlogP:
2.40
Polar Surface Area:
152.30
HBA:
12
HBD:
2
#RO5 Violations:
2
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.13
DETAILS
CLOSE
ALA4229120 Name:
Propyl diethylcarbamo(dithioperoxo)thioate
Mol. Formula:
C8H17NS3
M.W.:
223.43
Type:
Small molecule
AlogP:
3.40
Polar Surface Area:
3.24
HBA:
3
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.40
DETAILS
CLOSE
ALA2263515 Name:
2-methyl-3-oxodecanal
Mol. Formula:
C11H20O2
M.W.:
184.28
Type:
Small molecule
AlogP:
2.75
Polar Surface Area:
34.14
HBA:
2
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.33
DETAILS
CLOSE
ALA2263514 Name:
2-ethyl-3-oxodecanal
Mol. Formula:
C12H22O2
M.W.:
198.31
Type:
Small molecule
AlogP:
3.14
Polar Surface Area:
34.14
HBA:
2
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
9
Passes Ro3:
N
QED Weighted:
0.32
DETAILS
CLOSE
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