12639812
  -OEChem-04192418412D

 34 35  0     1  0  0  0  0  0999 V2000
    3.7320   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  1  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    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  7  1  1  1  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12639812

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6CeSCkwBELqYeKyPCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(3-benzoylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(3-benzoylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(3-benzoylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(3-benzoylphenoxy)propanoic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(3-benzoylphenoxy)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O4/c1-11(16(18)19)20-14-9-5-8-13(10-14)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YGXYIWJVXOILPG-NSHDSACASA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
270.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
270.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)OC1=CC=CC(=C1)C(=O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)O)OC1=CC=CC(=C1)C(=O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
7  1  5
10  15  8
10  16  8
11  13  8
12  13  8
15  18  8
16  19  8
18  20  8
19  20  8
5  11  8
5  8  8
6  12  8
6  8  8

$$$$