69689953
  -OEChem-05241321172D

 28 28  0     1  0  0  0  0  0999 V2000
    3.7320    2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  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 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 15 23  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
M  END
> <PUBCHEM_COMPOUND_CID>
69689953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
263

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNNjaENRqAcSAk4BEJqYeLyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-4-(3-methoxyphenyl)-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-4-(3-methoxyphenyl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-4-(3-methoxyphenyl)-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-methoxyphenyl)-2-oxidanyl-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-4-keto-4-(3-methoxyphenyl)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O5/c1-16-8-4-2-3-7(5-8)9(12)6-10(13)11(14)15/h2-5,10,13H,6H2,1H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
BLBJSHFKBBVZBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
224.068473

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
224.20998

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

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

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.068473

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  3
10  12  8
11  13  8
12  15  8
13  15  8
9  10  8
9  11  8

$$$$