5489501
  -OEChem-06181316492D

 38 40  0     0  0  0  0  0  0999 V2000
    6.8671    0.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155   -2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    0.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756   -3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    1.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -1.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.6773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -2.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -2.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1595   -3.7106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0090   -3.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7918   -2.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353    0.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  1  0  0  0  0
  5 36  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7 22  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5489501

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNR6CeWGl4BUJuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxychromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AOFQCVDYMNHCKD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
330.073953

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14O7

> <PUBCHEM_MOLECULAR_WEIGHT>
330.28886

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

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

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.073953

> <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>
68

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$