69302696
  -OEChem-04192408312D

 30 31  0     0  0  0  0  0  0999 V2000
    5.4071    2.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    2.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    4.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    4.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    3.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  3  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69302696

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
435

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAAyCIAABACIAqDSCAACCAAgIAAIiAEAAMgIJCKAMRCCMAAggAAIqYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-3-methyl-5-(2-oxo-4-phenyl-but-3-enylidene)furan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-3-methyl-5-(2-oxo-4-phenylbut-3-enylidene)-2-furanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-3-methyl-5-(2-oxo-4-phenylbut-3-enylidene)furan-2-one

> <PUBCHEM_IUPAC_NAME>
(5E)-3-methyl-5-(2-oxo-4-phenylbut-3-enylidene)furan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-3-methyl-5-(2-oxidanylidene-4-phenyl-but-3-enylidene)furan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-5-(2-keto-4-phenyl-but-3-enylidene)-3-methyl-furan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O3/c1-11-9-14(18-15(11)17)10-13(16)8-7-12-5-3-2-4-6-12/h2-10H,1H3/b8-7?,14-10+

> <PUBCHEM_IUPAC_INCHIKEY>
VKFRFAVWANZOQG-XXBVATAQSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
240.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
240.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=O)C=CC2=CC=CC=C2)OC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C/C(=C\C(=O)C=CC2=CC=CC=C2)/OC1=O

> <PUBCHEM_CACTVS_TPSA>
43.4

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  1
14  16  8
15  17  8
16  18  8
17  18  8
9  14  8
9  15  8

$$$$