13964545
  -OEChem-12272107492D

 40 42  0     0  0  0  0  0  0999 V2000
    6.3981   -0.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    3.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.6773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    3.7106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    3.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    2.6440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.4131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.4329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -3.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -1.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -1.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842   -0.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13964545

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWOl4BULuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O6/c1-21-11-7-16(23-3)18-13(20)9-15(24-17(18)8-11)10-4-5-14(22-2)12(19)6-10/h4-9,19H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HJYKMYKZGICPGU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
328.09468823

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O6

> <PUBCHEM_MOLECULAR_WEIGHT>
328.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC)O

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.09468823

> <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  8  8
1  9  8
10  16  8
11  17  8
11  18  8
12  13  8
14  15  8
15  16  8
17  19  8
18  21  8
19  20  8
20  21  8
7  10  8
7  12  8
7  8  8
8  14  8
9  13  8

$$$$
