518696
  -OEChem-05082421442D

  5  4  0     0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
518696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
34.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAMAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
oxo(oxoferriooxy)iron

> <PUBCHEM_IUPAC_CAS_NAME>
oxo(oxoferriooxy)iron

> <PUBCHEM_IUPAC_NAME_MARKUP>
oxo(oxoferriooxy)iron

> <PUBCHEM_IUPAC_NAME>
oxo(oxoferriooxy)iron

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
oxidanylidene(oxidanylideneferriooxy)iron

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
keto(ketoferriooxy)iron

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2Fe.3O

> <PUBCHEM_IUPAC_INCHIKEY>
JEIPFZHSYJVQDO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
159.854615

> <PUBCHEM_MOLECULAR_FORMULA>
Fe2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
159.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
O=[Fe]O[Fe]=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
O=[Fe]O[Fe]=O

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
159.854615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$