18680367
  -OEChem-05092403482D

 30 27  0     0  0  0  0  0  0999 V2000
    3.1350    0.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.4248    0.0000 O   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
    1.4030    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.9248    0.0000 C   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
    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    8.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    8.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    6.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    6.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    4.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    3.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    3.4499    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
    0.0000    0.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    7.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18680367

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethylene glycol

> <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>
ethylene glycol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/3C2H6O2/c3*3-1-2-4/h3*3-4H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
PVRLKAQIMRVDPU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
186.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C6H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
186.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CO)O.C(CO)O.C(CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CO)O.C(CO)O.C(CO)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.11033829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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

$$$$