68245
  -OEChem-05251322562D

 34 35  0     0  0  0  0  0  0999 V2000
    6.3301   -1.2704    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2704    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    2.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -0.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  2  0  0  0  0
  2 11  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 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 22  1  0  0  0  0
  7 33  1  0  0  0  0
  8 23  1  0  0  0  0
  8 34  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  1  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  2  0  0  0  0
 14 24  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  0  0  0  0
 17 22  1  0  0  0  0
 17 26  1  0  0  0  0
 18 21  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
68245

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACR9AAAGgAACAAADASAmAAwBsAABkCIAqBSAAICCAAkIAAAiAFGiMgNJzaGNRqCeWOl4BULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3,5,7-triol;chloride

> <PUBCHEM_IUPAC_NAME>
2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3,5,7-triol;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H

> <PUBCHEM_IUPAC_INCHIKEY>
FFNDMZIBVDSQFI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
338.01933

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11ClO7

> <PUBCHEM_MOLECULAR_WEIGHT>
338.69664

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.01933

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
618

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
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
2  10  8
2  11  8
21  23  8
22  23  8
9  11  8
9  14  8
9  15  8

$$$$