59015004
  -OEChem-05201300202D

 33 33  0     1  0  0  0  0  0999 V2000
    4.2690   -3.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8865    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1135    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690    3.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.7365    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.0230    1.8865    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.8865    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.6965    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.9590    3.9235    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.5790    2.8496    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.8469    3.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    2.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9235    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -3.1504    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.0765    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  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
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  ISO  8  16   2  17   2  18   2  20   2  21   2  22   2  30   2  31   2
M  ISO  1  32   2
M  END
> <PUBCHEM_COMPOUND_CID>
59015004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3,3-trideuterio-2-[4-(1,1,2,3,3,3-hexadeuterio-2-methyl-propyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3,3,3-trideuterio-2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3,3,3-trideuterio-2-[4-(1,1,2,3,3,3-hexadeuterio-2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3,3-trideuterio-2-[4-(1,1,2,3,3,3-hexadeuterio-2-methyl-propyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3,3-trideuterio-2-[4-(1,1,2,3,3,3-hexadeuterio-2-methyl-propyl)phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i1D3,3D3,8D2,9D

> <PUBCHEM_IUPAC_INCHIKEY>
HEFNNWSXXWATRW-DGZZMAODSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
215.187171

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
215.336276

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C(C1=CC=C(C=C1)C([2H])([2H])C([2H])(C)C([2H])([2H])[2H])C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.187171

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
9

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
3  16  3
5  10  8
5  11  8
6  12  8
6  13  8
7  14  3

$$$$