70631289
  -OEChem-05112410102D

 22 21  0     0  0  0  0  0  0999 V2000
    5.1350    2.8700    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    3.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    4.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70631289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
126

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAgAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
iron;3-phenylpropanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
iron;3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
iron;3-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
iron;3-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
iron;3-phenylpropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hydrocinnamic acid;iron

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O2.Fe/c10-9(11)7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H,10,11);

> <PUBCHEM_IUPAC_INCHIKEY>
SJSXISBVAMUMMG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
206.003015

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10FeO2

> <PUBCHEM_MOLECULAR_WEIGHT>
206.02

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCC(=O)O.[Fe]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCC(=O)O.[Fe]

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.003015

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
5  7  8
5  8  8
7  9  8
8  10  8
9  12  8

$$$$