64470937
  -OEChem-05092413052D

 31 31  0     1  0  0  0  0  0999 V2000
    4.5981   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -2.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.4190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   -2.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64470937

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADESgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjaENRqCeSCl4BELqYeKyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-acetylphenoxy)-2-hydroxy-2-methyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-acetylphenoxy)-2-hydroxy-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-acetylphenoxy)-2-hydroxy-2-methylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(3-acetylphenoxy)-2-hydroxy-2-methylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-ethanoylphenoxy)-2-methyl-2-oxidanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-acetylphenoxy)-2-hydroxy-2-methyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O5/c1-8(13)9-4-3-5-10(6-9)17-7-12(2,16)11(14)15/h3-6,16H,7H2,1-2H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
PMIBYGAQHORAKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
238.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
238.24

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

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

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.08412354

> <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>
10  11  8
10  13  8
11  12  8
12  14  8
13  15  8
14  15  8
6  2  3

$$$$