70595388
  -OEChem-04262409092D

 34 35  0     1  0  0  0  0  0999 V2000
    2.5369   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 34  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  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 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70595388

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyPCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-phenylphenyl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-phenylphenyl)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-phenylphenyl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(2-phenylphenyl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-phenylphenyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-phenylphenyl)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16O2/c1-12(11-16(17)18)14-9-5-6-10-15(14)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
NNSIVYBJEBYBQU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
240.115029749

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16O2

> <PUBCHEM_MOLECULAR_WEIGHT>
240.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)O)C1=CC=CC=C1C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)O)C1=CC=CC=C1C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.115029749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  12  8
11  12  8
14  16  8
15  17  8
16  18  8
17  18  8
3  7  3
4  6  8
4  8  8
6  10  8
8  11  8
9  14  8
9  15  8

$$$$