24877
  -OEChem-04252410012D

 31 24  0     0  0  0  0  0  0999 V2000
    3.6730    2.7893    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    6.0391    3.4233    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    6.6730   -0.6748    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    4.1730   -4.2729    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    5.1730    1.9233    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    1.0573    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    4.1304    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    4.0140    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730   -2.4068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730   -3.2729    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    1.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730   -3.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.9233    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1730    2.9233    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1730    0.1912    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6730   -0.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0050    3.1645    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2979    4.3892    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9318    3.7552    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7071    3.0481    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1730   -1.5408    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4659   -4.9800    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1730   -3.2729    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1730   -4.2729    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1730    0.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5391    1.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298    4.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    4.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5391   -2.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730   -2.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  2  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  2  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 29  2  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  2  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 31  2  0  0  0  0
M  CHG  8   1   3   2   3   3   3   4   3  14  -1  15  -1  16  -1  17  -1
M  CHG  8  18  -1  19  -1  20  -1  21  -1  22  -1  23  -1  24  -1  25  -1
M  END
> <PUBCHEM_COMPOUND_CID>
24877

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
124

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAPgOAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tetraferric;phosphonato phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
iron(3+);phosphonato phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
iron(3+);phosphonato phosphate

> <PUBCHEM_IUPAC_NAME>
iron(3+);phosphonato phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
iron(3+);phosphonato phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetraferric;phosphonato phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12

> <PUBCHEM_IUPAC_INCHIKEY>
CADNYOZXMIKYPR-UHFFFAOYSA-B

> <PUBCHEM_EXACT_MASS>
745.47552

> <PUBCHEM_MOLECULAR_FORMULA>
Fe4O21P6

> <PUBCHEM_MOLECULAR_WEIGHT>
745.21

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

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

> <PUBCHEM_CACTVS_TPSA>
407

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
745.47552

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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

$$$$