44223991
  -OEChem-05082423312D

  9  8  0     1  0  0  0  0  0999 V2000
    2.5369   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  5  3  0  0  0  0  0  0  0  0  0
    3.0044   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  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
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
44223991

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethane-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
ethane-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethane-1,2-diol

> <PUBCHEM_IUPAC_NAME>
ethane-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethane-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethane-1,2-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H5O2/c3-1-2-4/h1,3-4H,2H2/q-1

> <PUBCHEM_IUPAC_INCHIKEY>
ARLPEFUKUGZJCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.4

> <PUBCHEM_EXACT_MASS>
61.028954398

> <PUBCHEM_MOLECULAR_FORMULA>
C2H5O2-

> <PUBCHEM_MOLECULAR_WEIGHT>
61.06

> <PUBCHEM_OPENEYE_CAN_SMILES>
C([CH-]O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([CH-]O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
61.028954398

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$