70594581
  -OEChem-06191304192D

 22 21  0     1  0  0  0  0  0999 V2000
    3.9030    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6550    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    4.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9030    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  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
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70594581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
162

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAgACAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAgCAAADQCCmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-iodophenyl)propanoic acid;zinc

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-iodophenyl)propanoic acid;zinc

> <PUBCHEM_IUPAC_NAME>
2-(4-iodophenyl)propanoic acid;zinc

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-iodophenyl)propanoic acid;zinc

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-iodophenyl)propionic acid;zinc

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9IO2.Zn/c1-6(9(11)12)7-2-4-8(10)5-3-7;/h2-6H,1H3,(H,11,12);

> <PUBCHEM_IUPAC_INCHIKEY>
MWTKMQCLHDPXTE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
339.89387

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9IO2Zn

> <PUBCHEM_MOLECULAR_WEIGHT>
341.45103

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=C(C=C1)I)C(=O)O.[Zn]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=C(C=C1)I)C(=O)O.[Zn]

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.89387

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  13  8
12  13  8
5  7  3
6  8  8
6  9  8
8  11  8
9  12  8

$$$$