128861
  -OEChem-05142400042D

 32 34  0     0  0  0  0  0  0999 V2000
    6.0682   -0.2704    0.0000 O   0  3  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
    2.5381   -0.2945    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
    3.4022    0.2088    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    1.2504    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   -0.2704    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
    6.0682    2.3496    0.0000 H   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
   10.0693    0.0396    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
    8.1294   -3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 11  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 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  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 18  2  0  0  0  0
 17 20  2  0  0  0  0
 17 25  1  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  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
128861

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACR9AAAGgAACAAADASAmAAwBsAABkCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNRqCeWOl4BULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)-1-benzopyrylium-3,5,7-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-1-benzopyrylium-3,5,7-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
VEVZSMAEJFVWIL-UHFFFAOYSA-O

> <PUBCHEM_EXACT_MASS>
287.05556307

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11O6+

> <PUBCHEM_MOLECULAR_WEIGHT>
287.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.05556307

> <PUBCHEM_TOTAL_CHARGE>
1

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

$$$$