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ALA2298386 Name:
(6R,9R,12R,15R,18R)-6-(4-aminobutyl)-15-(4-hydroxy
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Mol. Formula:
C36H58N8O9
M.W.:
746.91
Type:
Protein
AlogP:
-0.84
Polar Surface Area:
270.18
HBA:
10
HBD:
10
#RO5 Violations:
2
#Rotatable Bonds:
22
Passes Ro3:
N
QED Weighted:
0.07
DETAILS
CLOSE
ALA2298385 Name:
(2R,5R,8R,11R,14R,17R,20R,23R,26R,29R,32R,35R)-35,
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Mol. Formula:
C71H122N26O13
M.W.:
1547.93
Type:
Protein
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA2298384 Name:
(2R,5R,8R,11R,14R,17R,20R)-20,24-diamino-17-(4-ami
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Mol. Formula:
C44H69N9O8
M.W.:
852.09
Type:
Protein
AlogP:
0.77
Polar Surface Area:
289.96
HBA:
10
HBD:
10
#RO5 Violations:
2
#Rotatable Bonds:
28
Passes Ro3:
N
QED Weighted:
0.05
DETAILS
CLOSE
Type:
Small molecule
AlogP:
1.63
Polar Surface Area:
17.07
HBA:
1
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
Y
QED Weighted:
0.51
DETAILS
CLOSE
ALA4776150 Name:
3-bis(pyridin-2-ylmethyl)aminomethyl-5-hydroxybenz
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Mol. Formula:
C38H35BrN3OP
M.W.:
660.60
Type:
Unknown
AlogP:
6.88
Polar Surface Area:
49.25
HBA:
4
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
11
Passes Ro3:
N
QED Weighted:
0.17
DETAILS
CLOSE
ALA4525067 Name:
1-deoxy-D-sorbose
Cas Number:
64520-56-5
Mol. Formula:
C6H12O5
M.W.:
164.16
Type:
Unknown
AlogP:
-2.35
Polar Surface Area:
97.99
HBA:
5
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.37
DETAILS
CLOSE
Type:
Unknown
AlogP:
-2.58
Polar Surface Area:
90.15
HBA:
5
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
1
Passes Ro3:
N
QED Weighted:
0.33
DETAILS
CLOSE
ALA4535505 Name:
1-deoxy-D-tagatose
Mol. Formula:
C6H12O5
M.W.:
164.16
Type:
Unknown
AlogP:
-2.35
Polar Surface Area:
97.99
HBA:
5
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.37
DETAILS
CLOSE
ALA4535467 Name:
Diethyl-9-benzyl-3,8-dithia-9-azabicyclo[4.2.1]non
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Mol. Formula:
C19H23NO4S2
M.W.:
393.53
Type:
Unknown
AlogP:
3.06
Polar Surface Area:
55.84
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.69
DETAILS
CLOSE
ALA4092298 Name:
1beta,2alpha,8beta-Triacetoxy-9beta-benzoyloxy-bet
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Mol. Formula:
C28H36O9
M.W.:
516.59
Type:
Small molecule
AlogP:
3.62
Polar Surface Area:
114.43
HBA:
9
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.43
DETAILS
CLOSE
ALA4529075 Name:
1-deoxy-D-allulose
Mol. Formula:
C6H12O5
M.W.:
164.16
Type:
Unknown
AlogP:
-2.35
Polar Surface Area:
97.99
HBA:
5
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.37
DETAILS
CLOSE
ALA4483078 Name:
N-(((1-tert-butyl-1H-tetrazol-5-yl)(3-(3-methylben
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Mol. Formula:
C31H31N7O2
M.W.:
533.64
Type:
Unknown
AlogP:
6.55
Polar Surface Area:
95.82
HBA:
9
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.25
DETAILS
CLOSE
ALA4482889 Name:
1-deoxy-L-sorbose
Mol. Formula:
C6H12O5
M.W.:
164.16
Type:
Unknown
AlogP:
-2.35
Polar Surface Area:
97.99
HBA:
5
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.37
DETAILS
CLOSE
ALA4474077 Name:
1-deoxy-L-allulose
Mol. Formula:
C6H12O5
M.W.:
164.16
Type:
Unknown
AlogP:
-2.35
Polar Surface Area:
97.99
HBA:
5
HBD:
4
#RO5 Violations:
---
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.37
DETAILS
CLOSE
ALA4544848 Name:
Diethyl-9-(4-methoxybenzyl)-3,8-dithia-9-azabicycl
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Mol. Formula:
C20H25NO5S2
M.W.:
423.56
Type:
Unknown
AlogP:
3.07
Polar Surface Area:
65.07
HBA:
8
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.62
DETAILS
CLOSE
ALA4543644 Name:
Diethyl-9-(4-fluorobenzyl)-3,8-dithia-9-azabicyclo
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Mol. Formula:
C19H22FNO4S2
M.W.:
411.52
Type:
Unknown
AlogP:
3.20
Polar Surface Area:
55.84
HBA:
7
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.67
DETAILS
CLOSE
ALA4087336 Name:
Celaspermin E; 1alpha,6beta,8alpha-Triacetoxy-9alp
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Mol. Formula:
C28H34O10
M.W.:
530.57
Type:
Small molecule
AlogP:
2.80
Polar Surface Area:
131.50
HBA:
10
HBD:
---
#RO5 Violations:
1
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.41
DETAILS
CLOSE
ALA4642628 Name:
Celaspaculin M; 1alpha,6beta,8beta,15-Tetraacetoxy
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Mol. Formula:
C28H36O13
M.W.:
580.58
Type:
Unknown
AlogP:
1.87
Polar Surface Area:
174.10
HBA:
13
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.37
DETAILS
CLOSE
ALA4641466 Name:
celaspaculin L; 1alpha,2beta,8beta,15-Tetraacetoxy
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Mol. Formula:
C28H36O12
M.W.:
564.58
Type:
Unknown
AlogP:
2.76
Polar Surface Area:
153.87
HBA:
12
HBD:
---
#RO5 Violations:
2
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.35
DETAILS
CLOSE
ALA4640337 Name:
Celaspaculin N; 1alpha,6beta-Diacetoxy-8beta,9beta
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Mol. Formula:
C29H34O13
M.W.:
590.58
Type:
Unknown
AlogP:
2.19
Polar Surface Area:
181.17
HBA:
13
HBD:
2
#RO5 Violations:
2
#Rotatable Bonds:
7
Passes Ro3:
N
QED Weighted:
0.35
DETAILS
CLOSE
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