54676413
  -OEChem-04162401122D

 31 32  0     0  0  0  0  0  0999 V2000
    5.5116    0.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    2.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    1.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    3.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    3.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    2.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    3.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    3.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    2.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  3  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  3  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyCIAABgCIAqDSCAACCAAgIAAIiAEAAMgJJDaIMRCCMAAkoAALuQcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetyl-5-cinnamylidene-4-hydroxy-furan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetyl-5-cinnamylidene-4-hydroxy-2-furanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-acetyl-5-cinnamylidene-4-hydroxyfuran-2-one

> <PUBCHEM_IUPAC_NAME>
3-acetyl-5-cinnamylidene-4-hydroxyfuran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-cinnamylidene-3-ethanoyl-4-oxidanyl-furan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetyl-5-cinnamylidene-4-hydroxy-furan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O4/c1-10(16)13-14(17)12(19-15(13)18)9-5-8-11-6-3-2-4-7-11/h2-9,17H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ABKIYVGPMWZYOU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
256.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
256.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(C(=CC=CC2=CC=CC=C2)OC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C(C(=CC=CC2=CC=CC=C2)OC1=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.07355886

> <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>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
11  15  8
12  13  1
14  17  8
15  18  8
17  19  8
18  19  8
6  9  1

$$$$