70537468
  -OEChem-04232411252D

 36 36  0     1  0  0  0  0  0999 V2000
    5.4641    3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    2.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    0.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  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  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70537468

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,4-trimethyl-5-phenyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2,4-trimethyl-5-phenylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,4-trimethyl-5-phenylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
2,2,4-trimethyl-5-phenylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,4-trimethyl-5-phenyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,4-trimethyl-5-phenyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O2/c1-11(10-14(2,3)13(15)16)9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
FYESHJAEZPGHPT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
220.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
220.31

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.146329876

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8
5  9  3

$$$$