441694
  -OEChem-05042416252D

 42 44  0     0  0  0  0  0  0999 V2000
    6.3981   -0.1754    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    8.1301    1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    3.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -3.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482    1.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082    1.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.2410    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 31  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 18  1  0  0  0  0
  5 25  1  0  0  0  0
  6 14  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  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 13 26  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 30  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
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
441694

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACR9AAAGgAACAAADASAmAIyBsAABkCIAqBSAAICCAAkIAAAiAFGiMgNJzaGNRqCeWOl4BULuYfK7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxy-1-benzopyrylium-3,5-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromenylium-3,5-diol

> <PUBCHEM_IUPAC_NAME>
2-(4-hydroxy-3,5-dimethoxyphenyl)-7-methoxychromenylium-3,5-diol

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O7/c1-22-10-6-12(19)11-8-13(20)18(25-14(11)7-10)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
JGPCLGHKWGCWNO-UHFFFAOYSA-O

> <PUBCHEM_EXACT_MASS>
345.09742788

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17O7+

> <PUBCHEM_MOLECULAR_WEIGHT>
345.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C(=C3)OC)O)OC)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C(=C3)OC)O)OC)O)O

> <PUBCHEM_CACTVS_TPSA>
89.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.09742788

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  20  8
16  19  8
17  18  8
18  21  8
19  22  8
20  22  8
8  12  8
9  11  8
9  13  8
9  14  8

$$$$