13964546
  -OEChem-12272107502D

 40 42  0     0  0  0  0  0  0999 V2000
    6.3981   -0.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    2.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    3.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    3.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    2.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.3379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -1.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -3.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -3.8092    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 11  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 19  1  0  0  0  0
  5 24  1  0  0  0  0
  6 21  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  2  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 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 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>
13964546

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
PNJGDTYPNBFBKT-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=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC(=C(C=C3)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC(=C(C=C3)O)OC

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

$$$$
