102138
  -OEChem-06201304252D

  9  8  0     0  0  0  0  0  0999 V2000
    2.5369   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    0.2869    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -0.7869    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.5600    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -0.2869    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.9590    0.7869    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  ISO  6   4   2   5   2   6   2   7   2   8   2   9   2
M  END
> <PUBCHEM_COMPOUND_CID>
102138

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAAAACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1,1,2,2-pentadeuterio-2-deuteriooxy-ethane

> <PUBCHEM_IUPAC_CAS_NAME>
1,1,1,2,2-pentadeuterio-2-deuteriooxyethane

> <PUBCHEM_IUPAC_NAME>
1,1,1,2,2-pentadeuterio-2-deuteriooxyethane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1,1,2,2-pentadeuterio-2-deuteriooxy-ethane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1,1,2,2-pentadeuterio-2-deuteriooxy-ethane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i1D3,2D2,3D

> <PUBCHEM_IUPAC_INCHIKEY>
LFQSCWFLJHTTHZ-LIDOUZCJSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
52.079525

> <PUBCHEM_MOLECULAR_FORMULA>
C2H6O

> <PUBCHEM_MOLECULAR_WEIGHT>
52.105411

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C([2H])([2H])O[2H]

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
52.079525

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$