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Summary Geometry Related PDB entries

XB4

Summary

Name:	3-(2-ethoxy-5-fluoranyl-pyridin-3-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
Formula:	C19 H19 F N2 O3
Formal charge:	0
Formula weight:	342.364 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-(2-ethoxy-5-fluoranyl-pyridin-3-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H19FN2O3/c1-4-25-18-14(8-11(20)9-21-18)15-13-7-5-6-12(10(2)3)16(13)22-17(15)19(23)24/h5-10,22H,4H2,1-3H3,(H,23,24)
InChIKey	InChI	1.06	JXCQXSXBRUCDNT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ncc(F)cc1c2c([nH]c3c(cccc23)C(C)C)C(O)=O
SMILES	CACTVS	3.385	CCOc1ncc(F)cc1c2c([nH]c3c(cccc23)C(C)C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1c(cc(cn1)F)c2c3cccc(c3[nH]c2C(=O)O)C(C)C
SMILES	OpenEye OEToolkits	2.0.7	CCOc1c(cc(cn1)F)c2c3cccc(c3[nH]c2C(=O)O)C(C)C

223790

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