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Summary Geometry Related PDB entries

F8Q

Summary

Name:	[4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
Formula:	C23 H26 F N2 O2
Formal charge:	1
Formula weight:	381.463 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	[4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H25FN2O2/c1-26(2)15-16-8-10-18(11-9-16)25-21-13-12-20(22(24)23(21)28-4)17-6-5-7-19(14-17)27-3/h5-14,25H,15H2,1-4H3/p+1
InChIKey	InChI	1.03	VDMBGVBPYJVMMO-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2F
SMILES	CACTVS	3.385	COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[NH+](C)Cc1ccc(cc1)Nc2ccc(c(c2OC)F)c3cccc(c3)OC
SMILES	OpenEye OEToolkits	2.0.6	C[NH+](C)Cc1ccc(cc1)Nc2ccc(c(c2OC)F)c3cccc(c3)OC

218500

건을2024-04-17부터공개중

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