69228479
  -OEChem-04202402212D

 35 35  0     1  0  0  0  0  0999 V2000
    4.0981    3.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    1.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    0.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    3.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 14  2  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69228479

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
321

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADESgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNNjaENRqCeSCl4BELqYeLzPDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(2-hydroxyethyloxy)phenyl]-3-methyl-3-oxidanyl-4-oxidanylidene-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-4-keto-3-methyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O6/c1-13(18,8-11(15)16)12(17)9-2-4-10(5-3-9)19-7-6-14/h2-5,14,18H,6-8H2,1H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
IFUAFUBRFBQGLO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
268.09468823

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O6

> <PUBCHEM_MOLECULAR_WEIGHT>
268.26

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

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

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.09468823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
7  1  3
11  12  8
11  13  8
12  16  8
13  17  8
15  16  8
15  17  8

$$$$