59894510
  -OEChem-05132423382D

 33 34  0     1  0  0  0  0  0999 V2000
    2.5369   -0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    0.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    0.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7093    0.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    1.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851    2.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3273    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  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59894510

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
274

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADQCAmAAyCMAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-3-(6-methyl-2-naphthyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-(6-methyl-2-naphthalenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-(6-methylnaphthalen-2-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-methyl-3-(6-methylnaphthalen-2-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-(6-methylnaphthalen-2-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-3-(6-methyl-2-naphthyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O2/c1-10-3-5-14-9-12(4-6-13(14)7-10)8-11(2)15(16)17/h3-7,9,11H,8H2,1-2H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
PAVZBWUYEVKCMP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
228.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
228.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)C=C(C=C2)CC(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)C=C(C=C2)CC(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.115029749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
12  14  8
13  16  8
14  16  8
4  10  3
5  7  8
5  9  8
6  13  8
6  7  8
6  8  8
8  11  8
8  12  8
9  11  8

$$$$