RFAA / metal_sdf /FE_ideal.sdf
Simon Duerr
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FE
-OEChem-03222417093D
1 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 Fe 0 1 0 0 0 0 0 0 0 0 0 0
M CHG 1 1 3
M END
> <OPENEYE_ISO_SMILES>
[Fe+3]
> <OPENEYE_INCHI>
InChI=1S/Fe/q+3
> <OPENEYE_INCHIKEY>
VTLYFUHAOXGGBS-UHFFFAOYSA-N
> <FORMULA>
Fe+3
$$$$