188

Summary

Name:	PYOCHELIN FE(III)
Formula:	C14 H14 Fe N2 O3 S2
Formal charge:	0
Formula weight:	378.248 Da
Component type:	NON-POLYMER
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H16N2O3S2.Fe/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17;/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19);/q;+2/p-2/t9-,10+,13-;/m1./s1
InChIKey	InChI	1.06	ZSCWPMBACNZOHT-CLNWDJMDSA-L
SMILES_CANONICAL	CACTVS	3.385	CN1[C@H]2CS[C@@H]1[C@H]3CSC(=N3)c4ccccc4O[Fe]OC2=O
SMILES	CACTVS	3.385	CN1[CH]2CS[CH]1[CH]3CSC(=N3)c4ccccc4O[Fe]OC2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[N@@]12[C@H]3CS[C@@H]1[C@H]4CSC5=[N]4[Fe]2(Oc6c5cccc6)OC3=O
SMILES	OpenEye OEToolkits	2.0.7	C[N]12C3CSC1C4CSC5=[N]4[Fe]2(Oc6c5cccc6)OC3=O