44259636
  -OEChem-05042402062D

 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
    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
    4.6497    2.7642    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    0.2296    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
    8.1301   -0.2704    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
    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
    4.6381   -0.3051    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
    3.7320    1.2504    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
    8.1301   -1.2704    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    0.2021    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
    3.1963    1.5625    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
    7.5932   -1.5804    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
    4.1164    3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -3.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.3904    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 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  2  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7 22  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  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
 19 22  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44259636

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
520

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAAiAFGiMgNJzaGNRqCeWGl4BUJuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
BDZXSHDKBKYQKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
332.05321734

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O8

> <PUBCHEM_MOLECULAR_WEIGHT>
332.26

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)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  13  8
12  19  8
12  20  8
13  14  8
15  18  8
16  17  8
17  18  8
19  22  8
20  21  8
21  23  8
22  23  8
9  10  8
9  14  8
9  15  8

$$$$