67249
  -OEChem-04262414222D

 32 33  0     0  0  0  0  0  0999 V2000
    6.0682   -1.6154    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.6154    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    7.8003    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  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  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  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>
67249

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
328

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACR9AAAGgAACAAADASAmAAwBsAABkCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNRqCeWOl4BULuYfK7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
YPVZJXMTXCOTJN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
306.0295011

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11ClO5

> <PUBCHEM_MOLECULAR_WEIGHT>
306.70

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)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  17  8
10  18  8
11  12  8
13  16  8
14  15  8
15  16  8
17  19  8
18  20  8
19  21  8
2  8  8
2  9  8
20  21  8
7  11  8
7  13  8
7  8  8
8  14  8
9  12  8

$$$$