5352905
 OpenBabel05082101102D

 28 28  0  0  0  0  0  0  0  0999 V2000
    6.3301   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -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    0.4050    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
    3.7320   -1.0950    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
    5.4641   -0.0950    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
    4.5981    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9050    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
    2.0000   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9050    0.0000 C   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
    6.0010    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.9050    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
    7.7331   -0.7850    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
    2.3100   -0.5581    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
    1.6900   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5352905

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
177

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJyKGMRqAcCMlwBULuAeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6-dimethoxy-4-[(E)-prop-1-enyl]phenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dimethoxy-4-[(<I>E</I>)-prop-1-enyl]phenol

>  <PUBCHEM_IUPAC_NAME>
2,6-dimethoxy-4-[(E)-prop-1-enyl]phenol

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4-7,12H,1-3H3/b5-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
YFHOHYAUMDHSBX-SNAWJCMRSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
194.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=CC(=C(C(=C1)OC)O)OC

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

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.094294

>  <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>
1

>  <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>
4  7  8
4  8  8
5  8  8
5  9  8
6  7  8
6  9  8

$$$$
