821356
  -OEChem-10112121042D

 37 39  0     0  0  0  0  0  0999 V2000
    6.3580   -0.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    2.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884   -2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -1.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985    0.2012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862   -2.2233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -0.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860   -3.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.7987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921   -2.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
821356

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEEiMgNJzaGNRqCeWOl4BULuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,6-dihydroxy-7,8-dimethoxy-2-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,6-dihydroxy-7,8-dimethoxy-2-phenyl-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,6-dihydroxy-7,8-dimethoxy-2-phenylchromen-4-one

> <PUBCHEM_IUPAC_NAME>
5,6-dihydroxy-7,8-dimethoxy-2-phenylchromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,8-dimethoxy-5,6-bis(oxidanyl)-2-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,6-dihydroxy-7,8-dimethoxy-2-phenyl-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14O6/c1-21-16-14(20)13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)17(16)22-2/h3-8,19-20H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HVTJLUHYOBNEKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
314.07903816

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
314.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=C2C(=O)C=C(OC2=C1OC)C3=CC=CC=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C2C(=O)C=C(OC2=C1OC)C3=CC=CC=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.07903816

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  14  8
11  15  8
12  14  8
13  15  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
7  10  8
7  13  8
7  8  8
8  9  8
9  12  8

$$$$
