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Summary Geometry Related PDB entries

A1A40

Summary

Name:	(3M)-6-fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
Formula:	C16 H8 F4 O3 S
Formal charge:	0
Formula weight:	356.292 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3M)-6-fluoro-3-(2,4,5-trifluoro-3-methoxyphenyl)-1-benzothiophene-2-carboxylic acid
OpenEye OEToolkits	2.0.7	6-fluoranyl-3-[2,4,5-tris(fluoranyl)-3-methoxy-phenyl]-1-benzothiophene-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1cc(c2c3ccc(F)cc3sc2C(=O)O)c(F)c(OC)c1F
InChI	InChI	1.06	InChI=1S/C16H8F4O3S/c1-23-14-12(19)8(5-9(18)13(14)20)11-7-3-2-6(17)4-10(7)24-15(11)16(21)22/h2-5H,1H3,(H,21,22)
InChIKey	InChI	1.06	FXLDAQFHCAENIV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1c(F)c(F)cc(c1F)c2c(sc3cc(F)ccc23)C(O)=O
SMILES	CACTVS	3.385	COc1c(F)c(F)cc(c1F)c2c(sc3cc(F)ccc23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1c(c(cc(c1F)F)c2c3ccc(cc3sc2C(=O)O)F)F
SMILES	OpenEye OEToolkits	2.0.7	COc1c(c(cc(c1F)F)c2c3ccc(cc3sc2C(=O)O)F)F

250835

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