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Summary Geometry Related PDB entries

YOM

Summary

Name:	2,2'-[1,2-PHENYLENEBIS(NITRILOMETHYLIDYNE)]BIS[PHENOLATO]](2-)-N,N',O,O']-IRON
Synonyms:	SALOPHEN IRON CHELATE
Formula:	C20 H14 Fe N2 O2
Formal charge:	2
Formula weight:	370.182 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	[2,2'-{benzene-1,2-diylbis[(nitrilo-kappaN)methylylidene]}diphenolato(2-)-kappaO]iron(2+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O1c6c(C=[N+]2c5c([N+]3=Cc4ccccc4O[Fe]123)cccc5)cccc6
SMILES_CANONICAL	CACTVS	3.341	O1c2ccccc2C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe@]135
SMILES	CACTVS	3.341	O1c2ccccc2C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe]135
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe]35O2
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C=[N+]3c4ccccc4[N+]5=Cc6ccccc6O[Fe]35O2
InChI	InChI	1.03	InChI=1S/C20H16N2O2.Fe/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;/h1-14,23-24H;/q;+4/p-2/b21-13+,22-14+;
InChIKey	InChI	1.03	BSPYTUHYTMXMCB-JKBLJYNNSA-L

223532

數據於2024-08-07公開中

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