59014988
  -OEChem-05062406402D

 33 33  0     1  0  0  0  0  0999 V2000
    5.1200    3.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    1.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.4511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9621   -3.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -0.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400   -2.5489    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5489    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.2400   -1.5489    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.4511    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.1742   -4.0711    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -3.2765    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -3.7006    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5489    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -1.9662    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.1689    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -0.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170   -0.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    1.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    1.2611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    4.0711    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.4511    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.2400    3.4511    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.7400    3.3172    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  1  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  19   2  20   2  21   2  22   2  23   2
M  ISO  5  24   2  25   2  30   2  31   2  32   2
M  END
> <PUBCHEM_COMPOUND_CID>
59014988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
203

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2,3,3,3-tetradeuterio-2-[4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2,3,3,3-tetradeuterio-2-[4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2,3,3,3-tetradeuterio-2-[4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2,3,3,3-tetradeuterio-2-[4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2,3,3,3-tetradeuterio-2-[4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2,3,3,3-tetradeuterio-2-[4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)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)/t10-/m1/s1/i1D3,2D3,3D3,8D2,9D,10D

> <PUBCHEM_IUPAC_INCHIKEY>
HEFNNWSXXWATRW-LFUCVIOGSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
219.212277510

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
219.36

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.212277510

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
13

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$