5281672
  -OEChem-05302104262D

 33 35  0     0  0  0  0  0  0999 V2000
    6.0682   -0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294   -3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -2.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  2  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 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8 23  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281672

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAICCAAkIAAAiAFGiMgNJzaGNRqCeWGl4BUJuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H

> <PUBCHEM_IUPAC_INCHIKEY>
IKMDFBPHZNJCSN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
318.03756727

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O8

> <PUBCHEM_MOLECULAR_WEIGHT>
318.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.03756727

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  10  8
1  11  8
10  13  8
11  16  8
12  17  8
12  18  8
13  14  8
15  20  8
16  19  8
17  22  8
18  21  8
19  20  8
21  23  8
22  23  8
9  11  8
9  14  8
9  15  8

$$$$
