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Summary Geometry Related PDB entries

VU8

Summary

Name:	N-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide
Formula:	C19 H16 Cl2 N2 O3
Formal charge:	0
Formula weight:	391.248 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-[5-chloro-2-(3-chloro-5-cyanophenoxy)phenoxy]ethyl}-N-methylprop-2-enamide
OpenEye OEToolkits	2.0.7	~{N}-[2-[5-chloranyl-2-(3-chloranyl-5-cyano-phenoxy)phenoxy]ethyl]-~{N}-methyl-prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(OCCN(C)C(=O)C=C)c(Oc2cc(C#N)cc(Cl)c2)cc1
InChI	InChI	1.06	InChI=1S/C19H16Cl2N2O3/c1-3-19(24)23(2)6-7-25-18-11-14(20)4-5-17(18)26-16-9-13(12-22)8-15(21)10-16/h3-5,8-11H,1,6-7H2,2H3
InChIKey	InChI	1.06	QOMSOHZGJXVGPQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CCOc1cc(Cl)ccc1Oc2cc(Cl)cc(c2)C#N)C(=O)C=C
SMILES	CACTVS	3.385	CN(CCOc1cc(Cl)ccc1Oc2cc(Cl)cc(c2)C#N)C(=O)C=C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CCOc1cc(ccc1Oc2cc(cc(c2)Cl)C#N)Cl)C(=O)C=C
SMILES	OpenEye OEToolkits	2.0.7	CN(CCOc1cc(ccc1Oc2cc(cc(c2)Cl)C#N)Cl)C(=O)C=C

227344

數據於2024-11-13公開中

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