5748558
  -OEChem-04292400132D

 41 43  0     0  0  0  0  0  0999 V2000
    6.3981   -0.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.1995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    2.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    3.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -2.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -3.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -3.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -1.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.8654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842   -0.6385    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 12  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  2  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  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 18 22  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 30  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  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>
5748558

> <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>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNRqCeWKl4BUKuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dimethoxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
OEEUHNAUMMATJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
344.08960285

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O7

> <PUBCHEM_MOLECULAR_WEIGHT>
344.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)OC

> <PUBCHEM_CACTVS_TPSA>
94.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.08960285

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
