17198
  -OEChem-05302104172D

 26 26  0     0  0  0  0  0  0999 V2000
    2.8660    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17198

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAAiAEGiMgNJzKGNRqAcSMlwBULuYeK7LzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-hydroxy-3,5-dimethoxy-phenyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,5-dimethoxy-4-oxidanyl-phenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-hydroxy-3,5-dimethoxy-phenyl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OJOBTAOGJIWAGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.2

> <PUBCHEM_EXACT_MASS>
196.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
196.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC(=C(C(=C1)OC)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC(=C(C(=C1)OC)O)OC

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.07355886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
5  8  8
5  9  8
6  10  8
6  9  8
7  10  8
7  8  8

$$$$
