12213346
  -OEChem-04192421432D

 12 11  0     0  0  0  0  0  0999 V2000
    4.2690    0.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1015    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.2269    0.2546    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.3285    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3285    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.7085    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.7085    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  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
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  ISO  6   6   2   7   2   8   2   9   2  10   2  11   2
M  END
> <PUBCHEM_COMPOUND_CID>
12213346

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
10.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1,1,3,3,3-hexadeuteriopropan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1,1,1,3,3,3-hexadeuterio-2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,1,1,3,3,3-hexadeuteriopropan-2-ol

> <PUBCHEM_IUPAC_NAME>
1,1,1,3,3,3-hexadeuteriopropan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1,1,3,3,3-hexadeuteriopropan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1,1,3,3,3-hexadeuteriopropan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3/i1D3,2D3

> <PUBCHEM_IUPAC_INCHIKEY>
KFZMGEQAYNKOFK-WFGJKAKNSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
66.095175350

> <PUBCHEM_MOLECULAR_FORMULA>
C3H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
66.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)O

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
66.095175350

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$