3084605
  -OEChem-04262404412D

 52 54  0     0  0  0  0  0  0999 V2000
    6.3580   -0.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9846   -2.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205   -1.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -1.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -1.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   -3.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862   -1.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985    0.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    0.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1258    2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5366   -3.8011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3844   -3.5775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1607   -2.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8964   -1.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266   -0.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2805   -0.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 15  2  0  0  0  0
  8 22  1  0  0  0  0
  8 29  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 24  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 33  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3084605

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNJzaENRqCeWKl4BUKqQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxy-3-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dimethoxyphenyl)-3-hydroxy-5,6,7,8-tetramethoxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22O9/c1-24-11-8-7-10(9-12(11)25-2)16-15(23)14(22)13-17(26-3)19(27-4)21(29-6)20(28-5)18(13)30-16/h7-9,23H,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
CCJBNIRSVUKABH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
418.12638228

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22O9

> <PUBCHEM_MOLECULAR_WEIGHT>
418.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O)OC

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.12638228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  14  8
10  11  8
10  12  8
10  15  8
11  13  8
12  16  8
13  17  8
14  18  8
15  18  8
16  17  8
19  20  8
19  21  8
20  22  8
21  24  8
22  23  8
23  24  8

$$$$