71314317
  -OEChem-04182401372D

 36 36  0     1  0  0  0  0  0999 V2000
    2.5369    1.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9815    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.0185    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.9446    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -3.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.1385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -3.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -1.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.2915    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.6910    3.5185    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.4446    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 36  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 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
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  ISO  5  21   2  22   2  33   2  34   2  35   2
M  END
> <PUBCHEM_COMPOUND_CID>
71314317

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
215

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,3,4,4,4-pentadeuterio-2-(4-isobutylphenyl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3,3,4,4,4-pentadeuterio-2-[4-(2-methylpropyl)phenyl]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,3,4,4,4-pentadeuterio-2-[4-(2-methylpropyl)phenyl]butanoic acid

> <PUBCHEM_IUPAC_NAME>
3,3,4,4,4-pentadeuterio-2-[4-(2-methylpropyl)phenyl]butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,3,4,4,4-pentadeuterio-2-[4-(2-methylpropyl)phenyl]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,3,4,4,4-pentadeuterio-2-(4-isobutylphenyl)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,15,16)/i1D3,4D2

> <PUBCHEM_IUPAC_INCHIKEY>
UULSXYSSHHRCQK-SGEUAGPISA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
225.177713606

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
225.34

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.177713606

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
5  15  3
6  11  8
6  12  8
7  10  8
7  9  8
9  11  8

$$$$