64471145
  -OEChem-04232422582D

 34 34  0     1  0  0  0  0  0999 V2000
    4.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520   -2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    4.0369    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 17  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 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  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 25  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 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  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
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64471145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADESgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjaENRqCOSCl4BELqYeKyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-(3-acetylphenoxy)-2-hydroxy-2-methyl-propanoate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-(3-acetylphenoxy)-2-hydroxy-2-methylpropanoate

> <PUBCHEM_IUPAC_NAME>
methyl 3-(3-acetylphenoxy)-2-hydroxy-2-methylpropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-(3-ethanoylphenoxy)-2-methyl-2-oxidanyl-propanoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O5/c1-9(14)10-5-4-6-11(7-10)18-8-13(2,16)12(15)17-3/h4-7,16H,8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZMFCRNMAXXHVDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
252.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
252.26

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

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

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.09977361

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

$$$$