59015008
  -OEChem-05112406522D

 33 33  0     1  0  0  0  0  0999 V2000
    2.8660   -3.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0465    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5829    2.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.9166    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.5361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1935    2.7348    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.4752    3.2378    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6906    2.0166    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.7881    3.8565    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.5611    3.0095    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.4966    3.7945    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8565    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  7  16   2  20   2  21   2  22   2  23   2  24   2  25   2
M  END
> <PUBCHEM_COMPOUND_CID>
59015008

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[2,3,3,3-tetradeuterio-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)/i1D3,2D3,9D

> <PUBCHEM_IUPAC_INCHIKEY>
HEFNNWSXXWATRW-SCENNGIESA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
213.174617034

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
213.32

> <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([2H])(CC1=CC=C(C=C1)C(C)C(=O)O)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.174617034

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

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

$$$$