13871363
  -OEChem-05092411402D

 49 51  0     0  0  0  0  0  0999 V2000
    6.3981   -0.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    2.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    2.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    2.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -1.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.0695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -1.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842   -0.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042    0.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082   -2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482   -2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  2  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8 20  1  0  0  0  0
  8 37  1  0  0  0  0
  9 24  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  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
M  END
> <PUBCHEM_COMPOUND_CID>
13871363

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
621

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAAiAFGiMgNJzaGNB6CeWOl4BULuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-2-(2-hydroxy-4,5-dimethoxy-phenyl)-3,6,7-trimethoxy-chromen-4-one

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4,5-dimethoxy-2-oxidanyl-phenyl)-3,6,7-trimethoxy-5-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-2-(2-hydroxy-4,5-dimethoxy-phenyl)-3,6,7-trimethoxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20O9/c1-24-11-6-9(10(21)7-12(11)25-2)18-20(28-5)17(23)15-13(29-18)8-14(26-3)19(27-4)16(15)22/h6-8,21-22H,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
USWPTYUGAMOLAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
404.11073221

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20O9

> <PUBCHEM_MOLECULAR_WEIGHT>
404.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O)OC

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.11073221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

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

$$$$