5281254
  -OEChem-04292400092D

 29 31  0     0  0  0  0  0  0999 V2000
    6.0812    0.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    2.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -2.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448   -0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    0.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548   -2.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848   -2.6097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 14  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAICCAAkIAAIiAFGCMgMJzaGNR6CeWCl4BUIuYeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-6-hydroxy-2-[(4-hydroxyphenyl)methylene]benzofuran-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-3-benzofuranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-1-benzofuran-3-one

> <PUBCHEM_IUPAC_NAME>
(2Z)-6-hydroxy-2-[(4-hydroxyphenyl)methylidene]-1-benzofuran-3-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-6-hydroxy-2-(4-hydroxybenzylidene)coumaran-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,16-17H/b14-7-

> <PUBCHEM_IUPAC_INCHIKEY>
KEZLDSPIRVZOKZ-AUWJEWJLSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
254.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
254.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=C2C(=O)C3=C(O2)C=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.05790880

> <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>
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  13  8
12  15  8
12  16  8
13  14  8
15  17  8
16  18  8
17  19  8
18  19  8
5  6  8
5  9  8
6  11  8
9  14  8

$$$$
