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Summary Geometry Related PDB entries

E3B

Summary

Name:	1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone
Formula:	C21 H23 F2 N O2
Formal charge:	0
Formula weight:	359.41 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H23F2NO2/c1-3-26-20-9-8-16(15(2)25)13-19(20)17-6-4-7-18(12-17)24-11-5-10-21(22,23)14-24/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3
InChIKey	InChI	1.03	SEPRJZNGZUHEJW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C)=O
SMILES	CACTVS	3.385	CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCOc1ccc(cc1c2cccc(c2)N3CCCC(C3)(F)F)C(=O)C
SMILES	OpenEye OEToolkits	2.0.6	CCOc1ccc(cc1c2cccc(c2)N3CCCC(C3)(F)F)C(=O)C

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건을2024-07-17부터공개중

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