9992755
  -OEChem-04252422182D

 35 36  0     0  0  0  0  0  0999 V2000
    8.9282   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9992755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAAAAAADASAmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJiKEMRqCMCAkwBEIqQeAwKAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methoxy-6-[2-(4-methoxyphenyl)ethyl]pyran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-methoxy-6-[2-(4-methoxyphenyl)ethyl]-2-pyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methoxy-6-[2-(4-methoxyphenyl)ethyl]pyran-2-one

> <PUBCHEM_IUPAC_NAME>
4-methoxy-6-[2-(4-methoxyphenyl)ethyl]pyran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxy-6-[2-(4-methoxyphenyl)ethyl]pyran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxy-6-[2-(4-methoxyphenyl)ethyl]pyran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-4,6-7,9-10H,5,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CZCOHVXNUPVUBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
260.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
260.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CCC2=CC(=CC(=O)O2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CCC2=CC(=CC(=O)O2)OC

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  17  8
1  8  8
10  13  8
11  15  8
12  14  8
13  14  8
15  16  8
16  17  8
7  10  8
7  9  8
8  11  8
9  12  8

$$$$