5281677
  -OEChem-05181304102D

 41 43  0     0  0  0  0  0  0999 V2000
    6.8671    0.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972    0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6155   -2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    0.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688   -1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1488   -3.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -2.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -2.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9572   -0.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033   -0.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5731    0.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.7123    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 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 13  2  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 22  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281677

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNR6CeWOl4BULuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KQFUXLQBMQGNRT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
344.089603

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O7

> <PUBCHEM_MOLECULAR_WEIGHT>
344.31544

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

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

> <PUBCHEM_CACTVS_TPSA>
94.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.089603

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
29

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$