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Summary Geometry Related PDB entries

8LF

Summary

Name:	~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-methyl-benzenesulfonamide
Formula:	C21 H15 N O6 S
Formal charge:	0
Formula weight:	409.412 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-methyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H15NO6S/c1-11-6-8-12(9-7-11)29(27,28)22-16-10-15-17(21(26)20(16)25)19(24)14-5-3-2-4-13(14)18(15)23/h2-10,22,25-26H,1H3
InChIKey	InChI	1.03	VUFVNHBHOYPKGQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
SMILES	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)S(=O)(=O)Nc2cc3c(c(c2O)O)C(=O)c4ccccc4C3=O

223532

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