5280507
  -OEChem-05260914132D

 29 29  0     0  0  0  0  0  0999 V2000
    2.8660   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  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 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5280507

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
191

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNyKGMRqAcCMlwBULuAeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenol

> <PUBCHEM_NIST_INCHI>
InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+

> <PUBCHEM_NIST_INCHIKEY>
LZFOPEXOUVTGJS-ONEGZZNKSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
210.089209

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
210.22646

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C=CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)/C=C/CO

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.089209

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
8001864

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
20040790

> <PUBCHEM_SUBSTANCE_SYNONYM>
InChI=1/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3

> <PUBCHEM_XREF_EXT_ID>
20040790

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20040790

> <PUBCHEM_CID_ASSOCIATIONS>
5280507  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

$$$$