3083581
  -OEChem-04292400172D

 28 29  0     0  0  0  0  0  0999 V2000
    5.4920   -1.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7979   -1.4912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742   -0.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083581

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
323

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAAiAEGCMgMJzaGNRqCeWCl4BUIuQeI7OzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-7-methoxy-2,6-dimethyl-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-7-methoxy-2,6-dimethyl-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-7-methoxy-2,6-dimethylchromen-4-one

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-7-methoxy-2,6-dimethylchromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-2,6-dimethyl-5-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-7-methoxy-2,6-dimethyl-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RGTSAUBIQAKKLC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
220.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
220.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  12  8
1  6  8
11  13  8
12  13  8
5  11  8
5  6  8
5  8  8
6  10  8
7  8  8
7  9  8
9  10  8

$$$$
