59015006
  -OEChem-04242416442D

 33 33  0     1  0  0  0  0  0999 V2000
    2.0000    3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.3100    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.3100    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.3044    1.2516    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8100    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  3  17   2  18   2  19   2
M  END
> <PUBCHEM_COMPOUND_CID>
59015006

> <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-deuterio-2-[4-(1,1-dideuterio-2-methyl-propyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-deuterio-2-[4-(1,1-dideuterio-2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-deuterio-2-[4-(1,1-dideuterio-2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-deuterio-2-[4-(1,1-dideuterio-2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-deuterio-2-[4-(1,1-dideuterio-2-methyl-propyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-deuterio-2-[4-(1,1-dideuterio-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)/t10-/m0/s1/i8D2,10D

> <PUBCHEM_IUPAC_INCHIKEY>
HEFNNWSXXWATRW-AYLOFXNKSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
209.149510051

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
209.30

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.149510051

> <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>
3

> <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

$$$$