59431439
  -OEChem-05072401052D

 21 18  0     0  0  0  0  0  0999 V2000
    3.3987    0.0000    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    0.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -0.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -0.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    0.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   -0.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    2.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922    1.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051    1.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -2.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5051   -1.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -1.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -2.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59431439

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
20.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAEAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
copper;ethylene glycol

> <PUBCHEM_IUPAC_CAS_NAME>
copper;ethane-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
copper;ethane-1,2-diol

> <PUBCHEM_IUPAC_NAME>
copper;ethane-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
copper;ethane-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
copper;ethylene glycol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C2H6O2.Cu/c2*3-1-2-4;/h2*3-4H,1-2H2;

> <PUBCHEM_IUPAC_INCHIKEY>
OPSFCCBMJHLWGJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
187.003156

> <PUBCHEM_MOLECULAR_FORMULA>
C4H12CuO4

> <PUBCHEM_MOLECULAR_WEIGHT>
187.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CO)O.C(CO)O.[Cu]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CO)O.C(CO)O.[Cu]

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
187.003156

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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_NONSTANDARDBOND>
1  2  6
1  3  6
1  4  6
1  5  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$