441774
  -OEChem-05201300572D

 36 38  0     0  0  0  0  0  0999 V2000
    6.3301    0.1754    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785   -2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    0.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118   -3.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -0.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  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 20  1  0  0  0  0
  6 32  1  0  0  0  0
  7 22  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 13 24  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 28  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
441774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACR9AAAGgAACAAADASAmAIyBsAABkCIAqBSAAICCAAkIAAAiAFGiMgNJzaGNRqCeWOl4BULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxy-5-methoxy-phenyl)chromenylium-3,5,7-triol

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxy-5-methoxy-phenyl)-1-benzopyrylium-3,5,7-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
AFOLOMGWVXKIQL-UHFFFAOYSA-O

> <PUBCHEM_EXACT_MASS>
317.066128

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13O7+

> <PUBCHEM_MOLECULAR_WEIGHT>
317.27022

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.066128

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
524

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$