529893
  -OEChem-03030912032D

 31 31  0     0  0  0  0  0  0999 V2000
    6.3301    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8450    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
    4.5981   -0.8450    0.0000 C   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   -1.3450    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
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.3450    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
    3.7321    1.6550    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
    7.1962    1.6550    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
    4.8101   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.4527    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
    6.0010    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4650    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
    7.7331    1.3450    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
    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
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
529893

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCAAiBCAAACCAAgIAAAiAAGiIgNNyKGMRqAcCMlwBULuAeA4LwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-hydroxypropyl)-2,6-dimethoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-hydroxypropyl)-2,6-dimethoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-(3-hydroxypropyl)-2,6-dimethoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-hydroxypropyl)-2,6-dimethoxy-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-hydroxypropyl)-2,6-dimethoxy-phenol

> <PUBCHEM_NIST_INCHI>
InChI=1S/C11H16O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h6-7,12-13H,3-5H2,1-2H3

> <PUBCHEM_NIST_INCHIKEY>
PHOPGVYKZWPIGA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
212.104859

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
212.24234

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)CCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)CCCO

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.104859

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
39356545

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemSpider

> <PUBCHEM_EXT_DATASOURCE_REGID>
461632

> <PUBCHEM_XREF_EXT_ID>
461632

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.chemspider.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.chemspider.com/Chemical-Structure.461632.html

> <PUBCHEM_CID_ASSOCIATIONS>
529893  1

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
6  8  8
6  9  8
8  12  8
9  11  8

$$$$