70616499
  -OEChem-04262405382D

 22 21  0     0  0  0  0  0  0999 V2000
    5.4641    2.4650    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70616499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
192

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAEAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDaIFRCAYAAl4AEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
copper;2-phenylpropanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
copper;2-phenylpropanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
copper;2-phenylpropanedioic acid

> <PUBCHEM_IUPAC_NAME>
copper;2-phenylpropanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
copper;2-phenylpropanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
copper;2-phenylmalonic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8O4.Cu/c10-8(11)7(9(12)13)6-4-2-1-3-5-6;/h1-5,7H,(H,10,11)(H,12,13);

> <PUBCHEM_IUPAC_INCHIKEY>
ZOARMQOSKBLAEH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
242.971856

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8CuO4

> <PUBCHEM_MOLECULAR_WEIGHT>
243.70

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.971856

> <PUBCHEM_TOTAL_CHARGE>
0

> <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

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  14  8
7  8  8
7  9  8
8  12  8
9  13  8

$$$$