5280445
  -OEChem-10121500342D

 31 33  0     0  0  0  0  0  0999 V2000
    6.8671    0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155   -2.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    0.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -1.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4604    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 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  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 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  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>
5280445

> <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>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWGl4BUJuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
IQPNAANSBPBGFQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
286.047738

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O6

> <PUBCHEM_MOLECULAR_WEIGHT>
286.2363

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.047738

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
162

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  8  8
1  9  8
10  15  8
10  18  8
11  12  8
13  17  8
14  16  8
15  19  8
16  17  8
18  20  8
19  21  8
20  21  8
7  11  8
7  13  8
7  8  8
8  14  8
9  12  8

$$$$