31889
  -OEChem-05062422252D

 22 20  0     0  0  0  0  0  0999 V2000
    2.0190    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    2.7690    3.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    6.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    5.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    5.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    5.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    5.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    3.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    6.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  CHG  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
31889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAAACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ferrous;citric acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxypropane-1,2,3-tricarboxylic acid;iron(2+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxypropane-1,2,3-tricarboxylic acid;iron(2+)

> <PUBCHEM_IUPAC_NAME>
2-hydroxypropane-1,2,3-tricarboxylic acid;iron(2+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
iron(2+);2-oxidanylpropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ferrous;citric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O7.Fe/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2

> <PUBCHEM_IUPAC_INCHIKEY>
APVZWAOKZPNDNR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
247.961938

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8FeO7+2

> <PUBCHEM_MOLECULAR_WEIGHT>
247.97

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Fe+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)C(CC(=O)O)(C(=O)O)O.[Fe+2]

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.961938

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$