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Summary Geometry Related PDB entries

4XB

Summary

Name:	3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
Formula:	C23 H25 N O5
Formal charge:	0
Formula weight:	395.448 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-methoxybenzyl 3-methyl-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxylate
OpenEye OEToolkits	1.9.2	(3-methoxyphenyl)methyl 3-methyl-4-piperidin-4-yloxy-1-benzofuran-2-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCc1cccc(OC)c1)c4oc3cccc(OC2CCNCC2)c3c4C
InChI	InChI	1.03	InChI=1S/C23H25NO5/c1-15-21-19(28-17-9-11-24-12-10-17)7-4-8-20(21)29-22(15)23(25)27-14-16-5-3-6-18(13-16)26-2/h3-8,13,17,24H,9-12,14H2,1-2H3
InChIKey	InChI	1.03	MODWRRKHFAUNLX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(COC(=O)c2oc3cccc(OC4CCNCC4)c3c2C)c1
SMILES	CACTVS	3.385	COc1cccc(COC(=O)c2oc3cccc(OC4CCNCC4)c3c2C)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)OCc4cccc(c4)OC
SMILES	OpenEye OEToolkits	1.9.2	Cc1c2c(cccc2OC3CCNCC3)oc1C(=O)OCc4cccc(c4)OC

225946

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