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Summary Geometry Related PDB entries

AU2

Summary

Name:	2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium
Formula:	C22 H20 Cl2 N3
Formal charge:	1
Formula weight:	397.32 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H19Cl2N3/c23-17-12-15(13-18(24)22(17)16-6-2-1-3-7-16)14-25-11-10-21-26-19-8-4-5-9-20(19)27-21/h1-9,12-13,25H,10-11,14H2,(H,26,27)/p+1
InChIKey	InChI	1.03	VTNLFGBARUUNPG-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Clc1cc(C[NH2+]CCc2[nH]c3ccccc3n2)cc(Cl)c1c4ccccc4
SMILES	CACTVS	3.385	Clc1cc(C[NH2+]CCc2[nH]c3ccccc3n2)cc(Cl)c1c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2c(cc(cc2Cl)C[NH2+]CCc3[nH]c4ccccc4n3)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2c(cc(cc2Cl)C[NH2+]CCc3[nH]c4ccccc4n3)Cl

227344

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