5281220
  -OEChem-05142406112D

 31 33  0     0  0  0  0  0  0999 V2000
    6.0812    0.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    2.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -2.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -2.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -1.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    1.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448   -0.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    0.5164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -0.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -3.1555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -2.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281220

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNR6CeWGl4BUJuYfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-2-[(3,4-dihydroxyphenyl)methylene]-4,6-dihydroxy-benzofuran-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-3-benzofuranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one

> <PUBCHEM_IUPAC_NAME>
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-2-[[3,4-bis(oxidanyl)phenyl]methylidene]-4,6-bis(oxidanyl)-1-benzofuran-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-2-(3,4-dihydroxybenzylidene)-4,6-dihydroxy-coumaran-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-

> <PUBCHEM_IUPAC_INCHIKEY>
WBEFUVAYFSOUEA-PQMHYQBVSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
286.04773803

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O6

> <PUBCHEM_MOLECULAR_WEIGHT>
286.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C=C2C(=O)C3=C(C=C(C=C3O2)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.04773803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  15  8
13  16  8
14  17  8
14  18  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
7  11  8
7  8  8
8  13  8

$$$$