12604606
  -OEChem-05042205132D

 24 24  0     0  0  0  0  0  0999 V2000
    2.8660   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9400    0.0000 O   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
    2.8660    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 C   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
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12604606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
216

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgMJjaMNRqAcSAk4BEIqYeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-methoxyphenyl)-3-oxo-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methoxyphenyl)-3-oxopropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-methoxyphenyl)-3-oxopropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(4-methoxyphenyl)-3-oxopropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methoxyphenyl)-3-oxidanylidene-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-keto-3-(4-methoxyphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O4/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13/h2-5H,6H2,1H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
FBLNSQMYGLIFII-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
194.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
194.18

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

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.05790880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  11  8
10  12  8
5  7  8
5  8  8
7  11  8
8  12  8

$$$$
