25180933
  -OEChem-05072419502D

 30 31  0     0  0  0  0  0  0999 V2000
    3.7320   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  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
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 17  3  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25180933

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAAAAAADASAmAIyDoAABADIEiDSCAgCCAAgIAAIiAAGCMgMJiKEMRqCMCAkwBEIqQeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(4-methoxyphenyl)ethynyl]-6-methylpyran-2-one

> <PUBCHEM_IUPAC_NAME>
4-[2-(4-methoxyphenyl)ethynyl]-6-methylpyran-2-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(4-methoxyphenyl)ethynyl]-6-methyl-pyran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O3/c1-11-9-13(10-15(16)18-11)4-3-12-5-7-14(17-2)8-6-12/h5-10H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IVKOLYSUGFMAKY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
240.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
240.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=O)O1)C#CC2=CC=C(C=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=O)O1)C#CC2=CC=C(C=C2)OC

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.078644241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  15  8
1  6  8
10  12  8
13  15  8
4  10  8
4  9  8
5  13  8
5  7  8
6  7  8
8  11  8
8  12  8
9  11  8

$$$$