16212782
  -OEChem-04262422532D

 32 33  0     0  0  0  0  0  0999 V2000
    6.0682   -0.9050    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.0682    0.0950    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.8003    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    2.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  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 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 13 18  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
16212782

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACR9AAAGgAACAAADASAmAAwBsAABkCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNRqCeWOl4BULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)chromenylium-3,7-diol;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)-1-benzopyrylium-3,7-diol;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dihydroxyphenyl)chromenylium-3,7-diol;chloride

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)chromenylium-3,7-diol;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,4-bis(oxidanyl)phenyl]chromenylium-3,7-diol;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-1-benzopyrylium-3,7-diol;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O5.ClH/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9;/h1-7H,(H3-,16,17,18,19);1H

> <PUBCHEM_IUPAC_INCHIKEY>
GLSBVYMMIPVYDC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
306.0295011

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11ClO5

> <PUBCHEM_MOLECULAR_WEIGHT>
306.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC2=[O+]C(=C(C=C21)O)C3=CC(=C(C=C3)O)O)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC2=[O+]C(=C(C=C21)O)C3=CC(=C(C=C3)O)O)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
81.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.0295011

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
11  12  8
13  18  8
14  17  8
15  19  8
16  20  8
17  18  8
19  21  8
2  7  8
2  9  8
20  21  8
7  11  8
8  12  8
8  13  8
8  9  8
9  14  8

$$$$