188

PYOCHELIN FE(III)

Created:	2004-10-13
Last modified:	2023-09-23

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1 entries where 188 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	3
Bond Count	41
Aromatic Bond Count	6

2D diagram of 188

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Chemical Component Summary
Name	PYOCHELIN FE(III)
Formula	C₁₄ H₁₄ Fe N₂ O₃ S₂
Molecular Weight	378.248
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN1[CH]2CS[CH]1[CH]3CSC(=N3)c4ccccc4O[Fe]OC2=O
SMILES	OpenEye OEToolkits	2.0.7	C[N]12C3CSC1C4CSC5=[N]4[Fe]2(Oc6c5cccc6)OC3=O
Canonical SMILES	CACTVS	3.385	CN1[C@H]2CS[C@@H]1[C@H]3CSC(=N3)c4ccccc4O[Fe]OC2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[N@@]12[C@H]3CS[C@@H]1[C@H]4CSC5=[N]4[Fe]2(Oc6c5cccc6)OC3=O
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

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