14842006
  -OEChem-05112402492D

 35 36  0     0  0  0  0  0  0999 V2000
    6.0682   -1.2704    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.2704    0.0000 O   0  3  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
   10.3984   -1.7704    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
    8.6663   -2.7704    0.0000 O   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
    6.9343    0.2296    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
    7.8003   -0.2704    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
    6.9343    1.2296    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
    4.3083   -0.3051    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
    8.6663    0.2296    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
    8.6663   -1.7704    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
    9.5323   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2644   -1.2704    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
    7.4712    1.5396    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
    7.2634   -1.5804    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
    2.8665    1.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.0396    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
    2.0000    0.0134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2033   -3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5744   -1.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8013   -0.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9544   -0.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 19  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 21  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
14842006

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
350

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAEAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACR9AAAGgAACAAADASAmAIyBsAABkCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWOl4BULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-hydroxy-4-methoxy-phenyl)chromenylium-5,7-diol;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-hydroxy-4-methoxyphenyl)-1-benzopyrylium-5,7-diol;chloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-hydroxy-4-methoxyphenyl)chromenylium-5,7-diol;chloride

> <PUBCHEM_IUPAC_NAME>
2-(3-hydroxy-4-methoxyphenyl)chromenylium-5,7-diol;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methoxy-3-oxidanyl-phenyl)chromenylium-5,7-diol;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-hydroxy-4-methoxy-phenyl)-1-benzopyrylium-5,7-diol;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O5.ClH/c1-20-15-4-2-9(6-13(15)19)14-5-3-11-12(18)7-10(17)8-16(11)21-14;/h2-8H,1H3,(H2-,17,18,19);1H

> <PUBCHEM_IUPAC_INCHIKEY>
OXTYCUBGMFGOAX-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
320.0451512

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13ClO5

> <PUBCHEM_MOLECULAR_WEIGHT>
320.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
70.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.0451512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  21  8
17  18  8
19  20  8
2  8  8
2  9  8
20  21  8
7  11  8
7  13  8
7  9  8
8  12  8
9  14  8

$$$$