3825
  -OEChem-04252413112D

 33 34  0     1  0  0  0  0  0999 V2000
    2.0000   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3825

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
331

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSAmAAyCIAAAgCIAqDSCAACAAAkAAAIiAEAAMgIIDKAFRCAYQAkwAEIiYeIyPCOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-benzoylphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-benzoylphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-benzoylphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-benzoylphenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(phenylcarbonyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-benzoylphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
DKYWVDODHFEZIM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
254.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
254.28

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

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

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  11  8
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
4  9  3
5  6  8
5  8  8
6  7  8
7  10  8
8  11  8

$$$$