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Summary Geometry Related PDB entries

A1D8P

Summary

Name:	(3~{Z})-3-[[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylidene]-6-oxidanyl-1-benzofuran-2-one
Formula:	C21 H18 F2 O5
Formal charge:	0
Formula weight:	388.361 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{Z})-3-[[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylidene]-6-oxidanyl-1-benzofuran-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H18F2O5/c22-21(23)28-17-8-5-12(10-19(17)26-14-3-1-2-4-14)9-16-15-7-6-13(24)11-18(15)27-20(16)25/h5-11,14,21,24H,1-4H2/b16-9-
InChIKey	InChI	1.06	MKDZECMATKTJOB-SXGWCWSVSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc\2c(OC(=O)C\2=C\c3ccc(OC(F)F)c(OC4CCCC4)c3)c1
SMILES	CACTVS	3.385	Oc1ccc2c(OC(=O)C2=Cc3ccc(OC(F)F)c(OC4CCCC4)c3)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1/C=C\2/c3ccc(cc3OC2=O)O)OC4CCCC4)OC(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C=C2c3ccc(cc3OC2=O)O)OC4CCCC4)OC(F)F

255900

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