59015011
  -OEChem-05132401342D

 33 33  0     1  0  0  0  0  0999 V2000
    5.2320    2.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.9400    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5600    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.9400    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.9400    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.8520    2.8060    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  6  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  4  19   2  30   2  31   2  32   2
M  END
> <PUBCHEM_COMPOUND_CID>
59015011

> <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>
(2S)-2,3,3,3-tetradeuterio-2-(4-isobutylphenyl)propanoic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2,3,3,3-tetradeuterio-2-[4-(2-methylpropyl)phenyl]propanoic acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2,3,3,3-tetradeuterio-2-(4-isobutylphenyl)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-/m0/s1/i3D3,10D

> <PUBCHEM_IUPAC_INCHIKEY>
HEFNNWSXXWATRW-VDEIRVDOSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
210.155786796

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
210.30

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.155786796

> <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>
4

> <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  6

$$$$