57091471
  -OEChem-04192422462D

 29 30  0     0  0  0  0  0  0999 V2000
    8.0622   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57091471

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
348

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgMJiKEMRqCMCAkwBEIuQeAwKAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-6-[(4-methoxyphenyl)methyl]pyran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-6-[(4-methoxyphenyl)methyl]-2-pyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-6-[(4-methoxyphenyl)methyl]pyran-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-6-[(4-methoxyphenyl)methyl]pyran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(4-methoxyphenyl)methyl]-4-oxidanyl-pyran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-6-p-anisyl-pyran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12O4/c1-16-11-4-2-9(3-5-11)6-12-7-10(14)8-13(15)17-12/h2-5,7-8,14H,6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OJVDZZWFXJLSCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
232.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
232.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CC2=CC(=CC(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CC2=CC(=CC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.07355886

> <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>
1  16  8
1  7  8
10  14  8
11  13  8
12  13  8
14  15  8
15  16  8
6  8  8
6  9  8
7  10  8
8  11  8
9  12  8

$$$$