5281665
  -OEChem-05112405572D

 31 33  0     0  0  0  0  0  0999 V2000
    6.0290   -0.9226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    2.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914   -2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -1.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594   -2.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    0.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571   -2.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    0.2046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570   -3.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9295   -2.1142    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 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  2  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281665

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
439

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWOl4BULuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7,8-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)-5,7,8-tris(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
NXHQVROAKYDSNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
286.04773803

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O6

> <PUBCHEM_MOLECULAR_WEIGHT>
286.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)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>
0

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

$$$$