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ALA5270564 Name:
3'-(6-deoxytalo)piericidin A1
Mol. Formula:
C31H47NO8
M.W.:
561.72
Type:
---
AlogP:
3.96
Polar Surface Area:
130.73
HBA:
9
HBD:
4
#RO5 Violations:
1
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.22
DETAILS
CLOSE
ALA2021521 Name:
HPPH-Glu
Mol. Formula:
C45H61N5O8
M.W.:
800.01
Type:
Small molecule
AlogP:
4.40
Polar Surface Area:
194.01
HBA:
10
HBD:
7
#RO5 Violations:
2
#Rotatable Bonds:
13
Passes Ro3:
N
QED Weighted:
0.11
DETAILS
CLOSE
ALA3594184 Name:
16-{5-[(piperidin-1-yl)carbothioyl]thiophen-2-yl}-
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Mol. Formula:
C35H38ClN3S2Se
M.W.:
679.26
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA3594183 Name:
16-{5-[(piperidin-1-yl)carbonyl]thiophen-2-yl}-3-s
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Mol. Formula:
C35H38ClN3OSSe
M.W.:
663.19
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA3120958 Name:
[10B]-13,17-Bis[(N,N-dicarboxymethyl)carbamoylethy
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Mol. Formula:
C54H55BN8Na4O15
M.W.:
1158.05
Type:
Unknown
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA3120957 Name:
[10B]-13,17-Bis{1-carboxy-2-[4-(dihydroxyboranyl)p
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Mol. Formula:
C54H57B2N7Na2O12
M.W.:
1062.09
Type:
Unknown
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA3184774 Name:
SID144211479
Cas Number:
18172-67-3
Mol. Formula:
C10H16
M.W.:
136.24
Type:
Small molecule
AlogP:
3.00
Polar Surface Area:
0.00
HBA:
---
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
Y
QED Weighted:
0.45
DETAILS
CLOSE
ALA3354994 Name:
Syncarpic acid
Cas Number:
7181-79-5
Mol. Formula:
C10H14O3
M.W.:
182.22
Type:
Small molecule
AlogP:
1.15
Polar Surface Area:
51.21
HBA:
3
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
Y
QED Weighted:
0.53
DETAILS
CLOSE
ALA3342237 Name:
N-methyl-N-(1,4,4-trimethyl-6-(5-(piperidine-1-car
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Mol. Formula:
C31H36ClN3S2Se
M.W.:
629.20
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA3342109 Name:
N-methyl-N-(1,4,4-trimethyl-6-(5-(piperidine-1-car
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Mol. Formula:
C31H36ClN3OSSe
M.W.:
613.13
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA3342108 Name:
N-(6-(5-(diethylcarbamothioyl)thiophen-2-yl)-1,4,4
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Mol. Formula:
C30H36ClN3S2Se
M.W.:
617.19
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA3342107 Name:
N-(6-(5-(diethylcarbamoyl)thiophen-2-yl)-1,4,4-tri
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Mol. Formula:
C30H36ClN3OSSe
M.W.:
601.12
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA2326808 Name:
CMP-tPP
Mol. Formula:
C65H48BrN2OPS2
M.W.:
1048.12
Type:
Small molecule
AlogP:
16.55
Polar Surface Area:
35.01
HBA:
5
HBD:
---
#RO5 Violations:
2
#Rotatable Bonds:
12
Passes Ro3:
N
QED Weighted:
0.09
DETAILS
CLOSE
ALA2326806 Name:
CMP-OH
Mol. Formula:
C44H28N2OS2
M.W.:
664.86
Type:
Small molecule
AlogP:
12.50
Polar Surface Area:
46.01
HBA:
5
HBD:
1
#RO5 Violations:
2
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.20
DETAILS
CLOSE
ALA554827 Name:
(E)-3-(3-Amino-4-methyl-phenyl)-2-(3,4,5-trimethox
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Mol. Formula:
C19H21ClN2O3
M.W.:
360.84
Type:
Small molecule
AlogP:
3.67
Polar Surface Area:
77.50
HBA:
5
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.52
DETAILS
CLOSE
ALA543392 Name:
(E)-3-(3-Amino-4-chloro-phenyl)-2-(3,4,5-trimethox
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Mol. Formula:
C18H18Cl2N2O3
M.W.:
381.26
Type:
Small molecule
AlogP:
4.01
Polar Surface Area:
77.50
HBA:
5
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.50
DETAILS
CLOSE
ALA554217 Name:
(E)-3-(3-Amino-4-methoxy-phenyl)-2-(3,4,5-trimetho
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Mol. Formula:
C19H21ClN2O4
M.W.:
376.84
Type:
Small molecule
AlogP:
3.37
Polar Surface Area:
86.73
HBA:
6
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.49
DETAILS
CLOSE
ALA545736 Name:
2-Methyl-5-[(Z)-2-(3,4,5-trimethoxy-phenyl)-vinyl]
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Mol. Formula:
C18H22ClNO3
M.W.:
335.83
Type:
Small molecule
AlogP:
3.77
Polar Surface Area:
53.71
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.67
DETAILS
CLOSE
ALA342969 Name:
tetrasodium 4-[7,12,17-tri(4-sulfonatophenyl)-23-t
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Mol. Formula:
C44H25N3Na4O12S5
M.W.:
1039.99
Type:
Small molecule
AlogP:
9.04
Polar Surface Area:
259.05
HBA:
11
HBD:
5
#RO5 Violations:
3
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.09
DETAILS
CLOSE
ALA433927 Name:
tetrasodium 4-[7,12,17-tri(4-sulfonatophenyl)-21,2
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Mol. Formula:
C44H24N2Na4O12S4Se2
M.W.:
1150.83
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
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