441774
  -OEChem-05122421042D

 36 38  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
   10.3984    0.2296    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
    8.6663   -2.7704    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   -1.7704    0.0000 O   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    1.2296    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
    5.2022    0.2296    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
    8.6663    0.2296    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
    4.3083   -0.3051    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
    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   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.2296    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
    8.6663    0.8496    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
    4.3154   -0.9250    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
    8.1294   -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   -2.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184    1.2296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    1.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784    1.2296    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_MARKUP>
2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-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>
317.06612775

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13O7+

> <PUBCHEM_MOLECULAR_WEIGHT>
317.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.06612775

> <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>
-1

> <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

$$$$