168963
  -OEChem-05112407332D

 20 15  0     0  0  0  0  0  0999 V2000
    5.4641    1.8261    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1739    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8261    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1739    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6739    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6739    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6551    2.4139    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2731    2.4139    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  8   1   3   2   3   3  -1   4  -1   5  -1   6  -1   7  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
168963

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
60.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBgPAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAAAAAAAAAAgAAACAAAAAAIAACQCAIAAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diferric;oxalate

> <PUBCHEM_IUPAC_CAS_NAME>
iron(3+);oxalate

> <PUBCHEM_IUPAC_NAME_MARKUP>
iron(3+);oxalate

> <PUBCHEM_IUPAC_NAME>
iron(3+);oxalate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanedioate;iron(3+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diferric;oxalate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/3C2H2O4.2Fe/c3*3-1(4)2(5)6;;/h3*(H,3,4)(H,5,6);;/q;;;2*+3/p-6

> <PUBCHEM_IUPAC_INCHIKEY>
VEPSWGHMGZQCIN-UHFFFAOYSA-H

> <PUBCHEM_EXACT_MASS>
375.808847

> <PUBCHEM_MOLECULAR_FORMULA>
C6Fe2O12

> <PUBCHEM_MOLECULAR_WEIGHT>
375.75

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[Fe+3].[Fe+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[Fe+3].[Fe+3]

> <PUBCHEM_CACTVS_TPSA>
241

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.808847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$