5281678
  -OEChem-04232412462D

 36 38  0     0  0  0  0  0  0999 V2000
    6.3981   -0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    2.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.7952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.7190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -1.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  2  0  0  0  0
  7 21  1  0  0  0  0
  7 35  1  0  0  0  0
  8 23  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
 20 27  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNRqCeWOl4BULuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,4-bis(oxidanyl)phenyl]-6-methoxy-3,5,7-tris(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JMIFIYIEXODVTO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
332.05321734

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O8

> <PUBCHEM_MOLECULAR_WEIGHT>
332.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.05321734

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  10  8
1  11  8
10  16  8
11  14  8
12  14  8
13  17  8
15  19  8
15  20  8
16  18  8
17  18  8
19  21  8
20  22  8
21  23  8
22  23  8
9  10  8
9  12  8
9  13  8

$$$$