6439493
  -OEChem-04262403412D

 30 32  0     0  0  0  0  0  0999 V2000
    5.2619    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -2.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030   -1.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749   -1.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -2.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279    0.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532   -3.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170   -1.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  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 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6439493

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
419

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAkIAAIiAEGiMgJJzaCNRqCcUEl4BEJuQfKyLCOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-3-[(3,4-dihydroxyphenyl)methylene]-7-hydroxy-isobenzofuran-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-1-isobenzofuranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-2-benzofuran-1-one

> <PUBCHEM_IUPAC_NAME>
(3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-2-benzofuran-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z)-3-[[3,4-bis(oxidanyl)phenyl]methylidene]-7-oxidanyl-2-benzofuran-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-3-(3,4-dihydroxybenzylidene)-7-hydroxy-phthalide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O5/c16-10-5-4-8(6-12(10)18)7-13-9-2-1-3-11(17)14(9)15(19)20-13/h1-7,16-18H/b13-7-

> <PUBCHEM_IUPAC_INCHIKEY>
CFXQRFYFWXTZOJ-QPEQYQDCSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
270.05282342

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
270.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)O)C(=O)OC2=CC3=CC(=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC\2=C(C(=C1)O)C(=O)O/C2=C\C3=CC(=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.05282342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
10  14  8
11  15  8
13  16  8
13  17  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
6  10  8
6  7  8
7  11  8

$$$$