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ALA5283163 Name:
2-(3,7-dimethylocta-2,6-dien-1-yl)-5-(1-((2R,4aR,9
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Mol. Formula:
C35H45N3O5
M.W.:
587.76
Type:
---
AlogP:
7.08
Polar Surface Area:
109.86
HBA:
8
HBD:
3
#RO5 Violations:
2
#Rotatable Bonds:
8
Passes Ro3:
N
QED Weighted:
0.24
DETAILS
CLOSE
ALA1090533 Name:
2,3,4a,5,6,7,8,8a-octahydro-1H-benzo[d]pyrrolo[1,2
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Mol. Formula:
C10H14N2O
M.W.:
178.23
Type:
Small molecule
AlogP:
1.33
Polar Surface Area:
32.67
HBA:
2
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
Y
QED Weighted:
0.55
DETAILS
CLOSE
ALA1092831 Name:
7-bromo-2,3-dihydro-1H-benzo[d]pyrrolo[1,2-a]imida
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Mol. Formula:
C10H7BrN2O
M.W.:
251.08
Type:
Small molecule
AlogP:
2.39
Polar Surface Area:
34.89
HBA:
3
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
Y
QED Weighted:
0.72
DETAILS
CLOSE
ALA1091120 Name:
8-hydroxy-2,3-dihydro-1H-benzo[d]pyrrolo[1,2-a]imi
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Mol. Formula:
C10H8N2O2
M.W.:
188.19
Type:
Small molecule
AlogP:
1.33
Polar Surface Area:
55.12
HBA:
4
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
N
QED Weighted:
0.68
DETAILS
CLOSE
ALA1093593 Name:
6,7-dimethyl-2,3-dihydro-1H-benzo[d]pyrrolo[1,2-a]
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Mol. Formula:
C12H12N2O
M.W.:
200.24
Type:
Small molecule
AlogP:
2.24
Polar Surface Area:
34.89
HBA:
3
HBD:
---
#RO5 Violations:
---
#Rotatable Bonds:
---
Passes Ro3:
Y
QED Weighted:
0.65
DETAILS
CLOSE
ALA1096724 Name:
(2R*,3S*,4R*,6S*)-2-(4-Chlorophenyl)tetrahydro-3,4
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Mol. Formula:
C25H22ClNO2S
M.W.:
435.98
Type:
Small molecule
AlogP:
6.06
Polar Surface Area:
53.25
HBA:
4
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.49
DETAILS
CLOSE
ALA4548558 Name:
7-Aza-phomopsolide E
Mol. Formula:
C14H19NO6
M.W.:
297.31
Type:
Unknown
AlogP:
-0.16
Polar Surface Area:
101.93
HBA:
6
HBD:
2
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.54
DETAILS
CLOSE
ALA5274245 Name:
N-(4-chlorophenyl)-3-(5,6,7-trimethoxy-4-oxo-4H-ch
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Mol. Formula:
C25H20ClNO6
M.W.:
465.89
Type:
---
AlogP:
5.39
Polar Surface Area:
87.00
HBA:
6
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.41
DETAILS
CLOSE
ALA5273112 Name:
N-(p-tolyl)-3-(5,6,7-trimethoxy-4-oxo-4H-chromen-2
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Mol. Formula:
C26H23NO6
M.W.:
445.47
Type:
---
AlogP:
5.05
Polar Surface Area:
87.00
HBA:
6
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.45
DETAILS
CLOSE
ALA4090892 Name:
3-chloro-7-((1-(2,2-dimethyl-5,10-dioxo-3,4,5,10-t
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Mol. Formula:
C33H26BClF2N6O3
M.W.:
638.87
Type:
Small molecule
AlogP:
---
Polar Surface Area:
---
HBA:
---
HBD:
---
#RO5 Violations:
na
#Rotatable Bonds:
---
Passes Ro3:
---
QED Weighted:
---
DETAILS
CLOSE
ALA4524087 Name:
arenosclerin E
Mol. Formula:
C32H54N2O
M.W.:
482.80
Type:
Unknown
AlogP:
6.99
Polar Surface Area:
26.71
HBA:
3
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
---
Passes Ro3:
N
QED Weighted:
0.40
DETAILS
CLOSE
ALA4088604 Name:
(E)-3-(3-((7-Chloroquinolin-4-yl)amino)phenyl)-1-(
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Mol. Formula:
C25H19ClN2O2
M.W.:
414.89
Type:
Small molecule
AlogP:
6.54
Polar Surface Area:
51.22
HBA:
4
HBD:
1
#RO5 Violations:
1
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.29
DETAILS
CLOSE
ALA4648960 Name:
NA
Mol. Formula:
C32H25NO12
M.W.:
615.55
Type:
Unknown
AlogP:
-0.18
Polar Surface Area:
212.45
HBA:
13
HBD:
6
#RO5 Violations:
3
#Rotatable Bonds:
6
Passes Ro3:
N
QED Weighted:
0.09
DETAILS
CLOSE
ALA4639420 Name:
Tiancimycin C
Mol. Formula:
C29H21NO11
M.W.:
559.48
Type:
Unknown
AlogP:
-0.44
Polar Surface Area:
206.38
HBA:
12
HBD:
7
#RO5 Violations:
3
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.07
DETAILS
CLOSE
ALA4636420 Name:
Tiancimycin A
Mol. Formula:
C27H19NO8
M.W.:
485.45
Type:
Unknown
AlogP:
0.96
Polar Surface Area:
148.85
HBA:
9
HBD:
5
#RO5 Violations:
---
#Rotatable Bonds:
2
Passes Ro3:
N
QED Weighted:
0.20
DETAILS
CLOSE
ALA4635291 Name:
NA
Mol. Formula:
C32H23NO11
M.W.:
597.53
Type:
Unknown
AlogP:
-0.13
Polar Surface Area:
195.38
HBA:
12
HBD:
6
#RO5 Violations:
3
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.10
DETAILS
CLOSE
ALA4634930 Name:
Tiancimycin F
Mol. Formula:
C29H21NO10
M.W.:
543.48
Type:
Unknown
AlogP:
-0.15
Polar Surface Area:
186.15
HBA:
11
HBD:
6
#RO5 Violations:
3
#Rotatable Bonds:
3
Passes Ro3:
N
QED Weighted:
0.11
DETAILS
CLOSE
ALA4634658 Name:
Tiancimycin G
Mol. Formula:
C30H23NO10
M.W.:
557.51
Type:
Unknown
AlogP:
0.16
Polar Surface Area:
175.15
HBA:
11
HBD:
5
#RO5 Violations:
2
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.13
DETAILS
CLOSE
ALA4633528 Name:
Tiancimycin D
Mol. Formula:
C30H23NO11
M.W.:
573.51
Type:
Unknown
AlogP:
-0.14
Polar Surface Area:
195.38
HBA:
12
HBD:
6
#RO5 Violations:
3
#Rotatable Bonds:
4
Passes Ro3:
N
QED Weighted:
0.10
DETAILS
CLOSE
ALA4580864 Name:
7-Oxa-phomopsolide E
Mol. Formula:
C14H18O7
M.W.:
298.29
Type:
Unknown
AlogP:
0.27
Polar Surface Area:
99.13
HBA:
7
HBD:
1
#RO5 Violations:
---
#Rotatable Bonds:
5
Passes Ro3:
N
QED Weighted:
0.44
DETAILS
CLOSE
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