72708935
  -OEChem-04172420242D

 21 18  0     0  0  0  0  0  0999 V2000
    0.0000    2.1999    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
    3.0369    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    4.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    4.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705    1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    3.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    3.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    4.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705    4.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    4.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  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
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  CHG  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
72708935

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
zinc;ethylene glycol

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
zinc;ethylene glycol

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

> <PUBCHEM_IUPAC_INCHIKEY>
LCQKDJITQCFLNZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
188.002701

> <PUBCHEM_MOLECULAR_FORMULA>
C4H12O4Zn+2

> <PUBCHEM_MOLECULAR_WEIGHT>
189.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CO)O.C(CO)O.[Zn+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CO)O.C(CO)O.[Zn+2]

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.002701

> <PUBCHEM_TOTAL_CHARGE>
2

> <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_COORDINATE_TYPE>
1
5
255

$$$$