24826
  -OEChem-05211309572D

 17 12  0     0  0  0  0  0  0999 V2000
    7.7262    0.0260    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    4.3801   -0.8706    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    8.7262    1.0260    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532   -0.4223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -1.3189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    1.0260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7262    0.0260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0191   -0.6811    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0872   -0.1635    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4142   -0.6118    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6390   -1.8365    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7262    1.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7262    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    0.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  2  0  0  0  0
  5 17  2  0  0  0  0
M  CHG  8   1   3   2   3   6  -1   7  -1   8  -1   9  -1  10  -1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24826

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
62.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAPABgAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diferric;trisulfate

> <PUBCHEM_IUPAC_CAS_NAME>
iron(3+);trisulfate

> <PUBCHEM_IUPAC_NAME>
iron(3+);trisulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
iron(3+);trisulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diferric;trisulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2Fe.3H2O4S/c;;3*1-5(2,3)4/h;;3*(H2,1,2,3,4)/q2*+3;;;/p-6

> <PUBCHEM_IUPAC_INCHIKEY>
RUTXIHLAWFEWGM-UHFFFAOYSA-H

> <PUBCHEM_EXACT_MASS>
399.725063

> <PUBCHEM_MOLECULAR_FORMULA>
Fe2O12S3

> <PUBCHEM_MOLECULAR_WEIGHT>
399.8778

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

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

> <PUBCHEM_CACTVS_TPSA>
266

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.725063

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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

$$$$