45934147
  -OEChem-04262412102D

 26 25  0     0  0  0  0  0  0999 V2000
    2.5369    0.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.7915    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -0.0554    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    9.1551    1.0185    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  ISO  3  23   2  24   2  25   2
M  END
> <PUBCHEM_COMPOUND_CID>
45934147

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
89.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8,8,8-trideuteriooctanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8,8,8-trideuteriooctanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8,8,8-trideuteriooctanoic acid

> <PUBCHEM_IUPAC_NAME>
8,8,8-trideuteriooctanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8,8,8-trideuteriooctanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8,8,8-trideuteriocaprylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/i1D3

> <PUBCHEM_IUPAC_INCHIKEY>
WWZKQHOCKIZLMA-FIBGUPNXSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
147.133859987

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
147.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
147.133859987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$