20395750
  -OEChem-05132421222D

 11  9  0     0  0  0  0  0  0999 V2000
    0.5369    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    3.4499    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  CHG  1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
20395750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethylene glycol;hydron

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethylene glycol;hydron

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
LYCAIKOWRPUZTN-UHFFFAOYSA-O

> <PUBCHEM_EXACT_MASS>
63.044604462

> <PUBCHEM_MOLECULAR_FORMULA>
C2H7O2+

> <PUBCHEM_MOLECULAR_WEIGHT>
63.08

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
63.044604462

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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

$$$$