18680530
  -OEChem-05072417362D

 20 18  0     0  0  0  0  0  0999 V2000
    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
    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
    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
    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
    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
    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
    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
    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  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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
M  END
> <PUBCHEM_COMPOUND_CID>
18680530

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <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/2C2H6O2/c2*3-1-2-4/h2*3-4H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
CAPAZTWTGPAFQE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
124.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C4H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
124.14

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

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

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
124.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$