18704338
  -OEChem-04192407552D

 15 13  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
    1.8360    3.9868    0.0000 N   0  3  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
    2.3729    4.2968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    4.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    3.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
18704338

> <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>
AAADccBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAQCAAAAACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonium;ethylene glycol

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonium;ethylene glycol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H6O2.H3N/c3-1-2-4;/h3-4H,1-2H2;1H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
XRURWBKRKZLENR-UHFFFAOYSA-O

> <PUBCHEM_EXACT_MASS>
80.071153562

> <PUBCHEM_MOLECULAR_FORMULA>
C2H10NO2+

> <PUBCHEM_MOLECULAR_WEIGHT>
80.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CO)O.[NH4+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CO)O.[NH4+]

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
80.071153562

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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

$$$$