14457
  -OEChem-05112406512D

 23 20  0     0  0  0  0  0  0999 V2000
    3.6039    1.1828    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.5123    1.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    0.5593    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2236    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6039    2.1828    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5048    0.7489    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0446    3.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321    0.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    7.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3311    1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    3.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427    2.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    2.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.7207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    7.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791    7.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    6.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  CHG  4   1   3   3  -1   5  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
14457

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
211

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAQCAAADESAgAAACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ferric;ammonia;citrate

> <PUBCHEM_IUPAC_CAS_NAME>
ammonia;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
azane;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)

> <PUBCHEM_IUPAC_NAME>
azane;2-hydroxypropane-1,2,3-tricarboxylate;iron(3+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azane;iron(3+);2-oxidanylpropane-1,2,3-tricarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ferric;ammonia;citrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O7.Fe.H3N/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);;1H3/q;+3;/p-3

> <PUBCHEM_IUPAC_INCHIKEY>
FRHBOQMZUOWXQL-UHFFFAOYSA-K

> <PUBCHEM_EXACT_MASS>
261.965012

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8FeNO7

> <PUBCHEM_MOLECULAR_WEIGHT>
261.98

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

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

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
261.965012

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$