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ALA5285535 Name:
1-(3-{6,7-diphenyl-5H-[1,2,4]triazolo[3,4-b][1,3,4
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Mol. Formula:
C37H28N6OS
M.W.:
604.74
Type:
---
AlogP:
8.04
Polar Surface Area:
66.29
HBA:
7
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.21
DETAILS
CLOSE
ALA4532243 Name:
ethyl 2-(3',5'-dimethylanilino)-4-oxo-4,5-dihydrof
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Mol. Formula:
C15H17NO4
M.W.:
275.30
Type:
Unknown
AlogP:
2.09
Polar Surface Area:
64.63
HBA:
5
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.67
DETAILS
CLOSE
ALA4578826 Name:
ethyl 2-(2-bromoanilino)-4-oxo-4,5-dihydrofuran-3-
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Mol. Formula:
C13H12BrNO4
M.W.:
326.15
Type:
Unknown
AlogP:
2.23
Polar Surface Area:
64.63
HBA:
5
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.68
DETAILS
CLOSE
ALA4471302 Name:
ethyl 2-(3-bromoanilino)-4-oxo-4,5-dihydrofuran-3-
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Mol. Formula:
C13H12BrNO4
M.W.:
326.15
Type:
Unknown
AlogP:
2.23
Polar Surface Area:
64.63
HBA:
5
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.68
DETAILS
CLOSE
ALA4463917 Name:
ethyl 2-(2-chloroanilino)-4-oxo-4,5-dihydrofuran-3
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Mol. Formula:
C13H12ClNO4
M.W.:
281.69
Type:
Unknown
AlogP:
2.13
Polar Surface Area:
64.63
HBA:
5
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.68
DETAILS
CLOSE
ALA1673368 Name:
(2S,3R,4S,5R,6S)-6-((2S,3S,4R)-2-(11-(4-(4-fluorop
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Mol. Formula:
C47H74FNO11
M.W.:
848.10
Type:
Small molecule
AlogP:
7.88
Polar Surface Area:
195.24
HBA:
10
HBD:
7
#RO5 Violations:
3
#Rotatable Bonds:
33
Passes Ro3:
N
QED Weighted:
0.03
DETAILS
CLOSE
ALA1673367 Name:
(2S,3R,4S,5R,6S)-6-((2S,3S,4R)-2-(11-(4-fluorophen
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Mol. Formula:
C41H70FNO10
M.W.:
756.01
Type:
Small molecule
AlogP:
6.09
Polar Surface Area:
186.01
HBA:
9
HBD:
7
#RO5 Violations:
3
#Rotatable Bonds:
31
Passes Ro3:
N
QED Weighted:
0.04
DETAILS
CLOSE
ALA1231634 Name:
N-((2S,3S,4R)-3,4-dihydroxy-1-((2S,3R,4S,5R,6R)-3,
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Mol. Formula:
C38H66FNO9
M.W.:
699.94
Type:
Small molecule
AlogP:
4.82
Polar Surface Area:
168.94
HBA:
9
HBD:
7
#RO5 Violations:
2
#Rotatable Bonds:
28
Passes Ro3:
N
QED Weighted:
0.06
DETAILS
CLOSE
ALA606758 Name:
Pretazettine
Mol. Formula:
C18H21NO5
M.W.:
331.37
Type:
Small molecule
AlogP:
1.33
Polar Surface Area:
60.39
HBA:
6
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.78
DETAILS
CLOSE
ALA586091 Name:
Pseudolycorine
Cas Number:
82372-67-6
Mol. Formula:
C16H19NO4
M.W.:
289.33
Type:
Small molecule
AlogP:
0.73
Polar Surface Area:
73.16
HBA:
5
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.66
DETAILS
CLOSE
ALA478768 Name:
(2S,3R,4S,4aR,11bS)-6-oxo-1,2,3,4,4a,5,6,11b-octah
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Mol. Formula:
C22H23NO11
M.W.:
477.42
Type:
Small molecule
AlogP:
0.73
Polar Surface Area:
152.76
HBA:
11
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.37
DETAILS
CLOSE
ALA513930 Name:
7-deoxy-cis-dihydronarciclasine
Mol. Formula:
C14H15NO6
M.W.:
293.28
Type:
Small molecule
AlogP:
-0.90
Polar Surface Area:
108.25
HBA:
6
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
N
QED Weighted:
0.49
DETAILS
CLOSE
ALA476487 Name:
7-deoxyisonarciclasine
Mol. Formula:
C14H13NO6
M.W.:
291.26
Type:
Small molecule
AlogP:
-0.43
Polar Surface Area:
112.01
HBA:
6
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
N
QED Weighted:
0.52
DETAILS
CLOSE
ALA476486 Name:
Isonarciclasine
Mol. Formula:
C14H13NO7
M.W.:
307.26
Type:
Small molecule
AlogP:
-0.73
Polar Surface Area:
132.24
HBA:
7
HBD:
5
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
N
QED Weighted:
0.43
DETAILS
CLOSE
ALA516095 Name:
(1S,4aS,11bR)-1-hydroxy-1,4a,5,11b-tetrahydro-[1,3
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Mol. Formula:
C14H13NO4
M.W.:
259.26
Type:
Small molecule
AlogP:
0.93
Polar Surface Area:
67.79
HBA:
4
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
N
QED Weighted:
0.68
DETAILS
CLOSE
ALA478802 Name:
(1R,2R,4aS,11bR)-1,2-dihydroxy-1,2,4a,5-tetrahydro
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Mol. Formula:
C14H13NO5
M.W.:
275.26
Type:
Small molecule
AlogP:
-0.10
Polar Surface Area:
88.02
HBA:
5
HBD:
3
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
N
QED Weighted:
0.58
DETAILS
CLOSE
ALA517360 Name:
(1R,2R,4aS,11bR)-2-hydroxy-1-(tetrahydro-2H-pyran-
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Mol. Formula:
C19H21NO6
M.W.:
359.38
Type:
Small molecule
AlogP:
1.45
Polar Surface Area:
86.25
HBA:
6
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.78
DETAILS
CLOSE
ALA478801 Name:
4aH-r,1H-trans,2H-cis,3H-cis,10bH-trans-1,2,3-trih
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Mol. Formula:
C14H15NO6
M.W.:
293.28
Type:
Small molecule
AlogP:
-0.90
Polar Surface Area:
108.25
HBA:
6
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
N
QED Weighted:
0.49
DETAILS
CLOSE
ALA478100 Name:
(1R,2S,3S,4S,4aR,11bR)-1-hydroxy-6-oxo-1,2,3,4,4a,
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Mol. Formula:
C20H21NO10
M.W.:
435.39
Type:
Small molecule
AlogP:
-0.22
Polar Surface Area:
146.69
HBA:
10
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.48
DETAILS
CLOSE
ALA516115 Name:
7-deoxypancratistatin tetraacetate
Mol. Formula:
C22H23NO11
M.W.:
477.42
Type:
Small molecule
AlogP:
0.35
Polar Surface Area:
152.76
HBA:
11
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.47
DETAILS
CLOSE
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