29900149
  -OEChem-05122413472D

 27 27  0     1  0  0  0  0  0999 V2000
    4.5981    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29900149

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
249

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6CeSCkwBELqYeKyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(3-ethanoylphenoxy)propanoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O4/c1-7(12)9-4-3-5-10(6-9)15-8(2)11(13)14/h3-6,8H,1-2H3,(H,13,14)/t8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZKXNUJJKVJQNHB-QMMMGPOBSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
208.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
208.21

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

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
5  1  6
10  12  8
11  12  8
6  10  8
6  8  8
7  11  8
7  8  8

$$$$