69423574
  -OEChem-05092409402D

 31 31  0     0  0  0  0  0  0999 V2000
    3.7320   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69423574

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
256

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgNJjaMNRqCeSCk4BEKqYeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(2-methoxyethoxy)phenyl]-3-oxo-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-(2-methoxyethoxy)phenyl]-3-oxopropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(2-methoxyethoxy)phenyl]-3-oxopropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[4-(2-methoxyethoxy)phenyl]-3-oxopropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(2-methoxyethoxy)phenyl]-3-oxidanylidene-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-keto-3-[4-(2-methoxyethoxy)phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O5/c1-16-6-7-17-10-4-2-9(3-5-10)11(13)8-12(14)15/h2-5H,6-8H2,1H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
GKKHDSHRCQWMTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
238.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
238.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCOC1=CC=C(C=C1)C(=O)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCOC1=CC=C(C=C1)C(=O)CC(=O)O

> <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>
0

> <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  12  8
6  10  8
6  9  8
7  11  8
7  12  8
9  11  8

$$$$