12213347
  -OEChem-04262422082D

 12 11  0     0  0  0  0  0  0999 V2000
    3.9838    0.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1177   -0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277   -0.6179    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0764   -1.3220    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.9499   -1.2456    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4485    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.3077    1.3220    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.1547    1.0950    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.6774    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.5207    0.1090    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  7   5   2   6   2   7   2   8   2   9   2  10   2  11   2
M  END
> <PUBCHEM_COMPOUND_CID>
12213347

> <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>
1,1,1,2,3,3,3-heptadeuteriopropan-2-ol

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
KFZMGEQAYNKOFK-YYWVXINBSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
67.101452096

> <PUBCHEM_MOLECULAR_FORMULA>
C3H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
67.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)O

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
67.101452096

> <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>
7

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$