71020550
  -OEChem-05062415162D

 26 26  0     0  0  0  0  0  0999 V2000
    3.7320   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71020550

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
289

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKENR6COSCkwBELqYeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(2-oxopropanoyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(1,2-dioxopropyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(2-oxopropanoyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-oxopropanoyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-oxidanylidenepropanoyl)phenoxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-pyruvoylphenoxy)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10O5/c1-7(12)11(15)8-2-4-9(5-3-8)16-6-10(13)14/h2-5H,6H2,1H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
VZINKMXKTFNZLJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
222.05282342

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
222.19

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

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

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.05282342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

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

$$$$