26580
  -OEChem-05191314352D

 34 27  0     0  0  0  0  0  0999 V2000
    6.3301    3.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    7.1391    3.5878    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.5211    3.5878    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9978    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5981    5.4978    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.4179    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    7.8848    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0080   10.9587    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.9548    5.7478    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8301    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    4.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449    8.1948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711    7.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980    8.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3180    7.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   11.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711   10.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980   11.4956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3180   10.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4918    6.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4179    5.4378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    6.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2648    5.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  2  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 21  2  0  0  0  0
 13 22  2  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  8   1   3   2  -1   3  -1   4  -1   5  -1   6  -1   7  -1  14   1
M  CHG  2  15   1  16   1
M  END
> <PUBCHEM_COMPOUND_CID>
26580

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
60.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjPAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACgAQAAAAAAAAgAAACAAAAAAIAACQCAIAAAAAAAAAAABAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
triammonium;ferric;oxalate

> <PUBCHEM_IUPAC_CAS_NAME>
triammonium;iron(3+);oxalate

> <PUBCHEM_IUPAC_NAME>
triazanium;iron(3+);oxalate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
triazanium;ethanedioate;iron(3+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
triammonium;ferric;oxalate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/3C2H2O4.Fe.3H3N/c3*3-1(4)2(5)6;;;;/h3*(H,3,4)(H,5,6);;3*1H3/q;;;+3;;;/p-3

> <PUBCHEM_IUPAC_INCHIKEY>
UEUDBBQFZIMOQJ-UHFFFAOYSA-K

> <PUBCHEM_EXACT_MASS>
373.977035

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12FeN3O12

> <PUBCHEM_MOLECULAR_WEIGHT>
374.01738

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+].[NH4+].[Fe+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+].[NH4+].[Fe+3]

> <PUBCHEM_CACTVS_TPSA>
244

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.977035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
7

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$