613552
  -OEChem-05062413522D

 27 29  0     0  0  0  0  0  0999 V2000
    4.6783   -0.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -2.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  3  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
613552

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAGgAAAAAADASAmAAwBoAABACIAqBSAAICCAAkIAAIiAFGCMgMJjaENR6COWCk4BEIqYeIyKCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzylidenebenzofuran-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(phenylmethylene)-3-benzofuranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzylidene-1-benzofuran-3-one

> <PUBCHEM_IUPAC_NAME>
2-benzylidene-1-benzofuran-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(phenylmethylidene)-1-benzofuran-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzalcoumaran-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H

> <PUBCHEM_IUPAC_INCHIKEY>
OMUOMODZGKSORV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
222.068079557

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
222.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C=C2C(=O)C3=CC=CC=C3O2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C=C2C(=O)C3=CC=CC=C3O2

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.068079557

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
13  15  8
14  16  8
15  17  8
16  17  8
3  4  8
3  8  8
4  10  8
5  7  1
8  11  8
9  13  8
9  14  8

$$$$