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Summary Geometry Related PDB entries

T8R

Summary

Name:	5,7-bis(oxidanyl)-2-(1-pentylindol-3-yl)chromen-4-one
Formula:	C22 H21 N O4
Formal charge:	0
Formula weight:	363.406 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5,7-bis(oxidanyl)-2-(1-pentylindol-3-yl)chromen-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H21NO4/c1-2-3-6-9-23-13-16(15-7-4-5-8-17(15)23)20-12-19(26)22-18(25)10-14(24)11-21(22)27-20/h4-5,7-8,10-13,24-25H,2-3,6,9H2,1H3
InChIKey	InChI	1.06	RZGZFONKKPMOLH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCn1cc(C2=CC(=O)c3c(O)cc(O)cc3O2)c4ccccc14
SMILES	CACTVS	3.385	CCCCCn1cc(C2=CC(=O)c3c(O)cc(O)cc3O2)c4ccccc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCn1cc(c2c1cccc2)C3=CC(=O)c4c(cc(cc4O3)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCn1cc(c2c1cccc2)C3=CC(=O)c4c(cc(cc4O3)O)O

222415

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