67010931
  -OEChem-04232408442D

 31 31  0     1  0  0  0  0  0999 V2000
    2.8660    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    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
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  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>
67010931

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjaENR6AcSAk4BELqYeLzLDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxy-4-(4-methoxyphenyl)-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-methoxy-4-(4-methoxyphenyl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxy-4-(4-methoxyphenyl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-methoxy-4-(4-methoxyphenyl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-4-(4-methoxyphenyl)-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-2-methoxy-4-(4-methoxyphenyl)butyric acid

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

> <PUBCHEM_IUPAC_INCHIKEY>
UJYSYGMTULBXLN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
238.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
238.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C(=O)CC(C(=O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C(=O)CC(C(=O)O)OC

> <PUBCHEM_CACTVS_TPSA>
72.8

> <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  13  8
11  14  8
13  15  8
14  15  8
7  6  3
9  10  8
9  11  8

$$$$