61560
  -OEChem-05122414532D

  8  2  0     0  0  0  0  0  0999 V2000
    0.8660    1.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    2.5981    1.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    1.2990    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.5000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
    1.8360    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  CHG  5   1   3   2   3   4  -2   5  -2   6  -2
M  END
> <PUBCHEM_COMPOUND_CID>
61560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
0

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAOAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diferric;oxygen(2-);hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
iron(3+);oxygen(2-);hydrate

> <PUBCHEM_IUPAC_NAME_MARKUP>
iron(3+);oxygen(2-);hydrate

> <PUBCHEM_IUPAC_NAME>
iron(3+);oxygen(2-);hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
iron(3+);oxygen(2-);hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diferric;oxygen(2-);hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2Fe.H2O.3O/h;;1H2;;;/q2*+3;;3*-2

> <PUBCHEM_IUPAC_INCHIKEY>
QGPQTSCLUYMZHL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
177.865180

> <PUBCHEM_MOLECULAR_FORMULA>
Fe2H2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
177.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
O.[O-2].[O-2].[O-2].[Fe+3].[Fe+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
O.[O-2].[O-2].[O-2].[Fe+3].[Fe+3]

> <PUBCHEM_CACTVS_TPSA>
4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.865180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
6

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$