58085201
  -OEChem-05221319092D

 12  9  0     0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58085201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
11.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethylene glycol;yttrium

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethylene glycol;yttrium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H6O2.2Y/c3-1-2-4;;/h3-4H,1-2H2;;

> <PUBCHEM_IUPAC_INCHIKEY>
PZWUJEDBQIWSOY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
239.848476

> <PUBCHEM_MOLECULAR_FORMULA>
C2H6O2Y2

> <PUBCHEM_MOLECULAR_WEIGHT>
239.87954

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.848476

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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  3  6
2  4  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$