524975
 OpenBabel05082101102D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
524975

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCAAiBCAAACCAAgIAAAiAAGiIgNJyKGMRqAcCMlwBULuAeA4LwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dimethoxy-4-propyl-phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6-dimethoxy-4-propylphenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dimethoxy-4-propylphenol

>  <PUBCHEM_IUPAC_NAME>
2,6-dimethoxy-4-propylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dimethoxy-4-propyl-phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dimethoxy-4-propyl-phenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h6-7,12H,4-5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YHEWWEXPVKCVFY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
196.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=CC(=C(C(=C1)OC)O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=CC(=C(C(=C1)OC)O)OC

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.109944

>  <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>
10  11  8
5  7  8
5  8  8
7  10  8
8  9  8
9  11  8

$$$$
