71316602
  -OEChem-04242423462D

 27 27  0     1  0  0  0  0  0999 V2000
    2.8660    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1550    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.3819    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.3081    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  ISO  3  19   2  20   2  21   2
M  END
> <PUBCHEM_COMPOUND_CID>
71316602

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
169

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3,3-trideuterio-2-(4-ethylphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3,3,3-trideuterio-2-(4-ethylphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,3,3-trideuterio-2-(4-ethylphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3,3,3-trideuterio-2-(4-ethylphenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3,3-trideuterio-2-(4-ethylphenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3,3-trideuterio-2-(4-ethylphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O2/c1-3-9-4-6-10(7-5-9)8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)/i2D3

> <PUBCHEM_IUPAC_INCHIKEY>
VGMCZELQCNPMQV-BMSJAHLVSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
181.118209923

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
181.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC=C(C=C1)C(C)C(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.118209923

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  12  3
4  6  8
4  7  8
5  10  8
5  9  8
6  9  8
7  10  8

$$$$