347577
 OpenBabel05082101102D

 24 24  0  0  0  0  0  0  0  0999 V2000
    7.1962    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    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
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1550    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
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
347577

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
145

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJiKGMRqAcCMkwBELuAeAwLAOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-allyl-6-methoxy-phenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methoxy-6-prop-2-enylphenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxy-6-prop-2-enylphenol

>  <PUBCHEM_IUPAC_NAME>
2-methoxy-6-prop-2-enylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-6-prop-2-enyl-phenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-allyl-6-methoxy-phenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(12-2)10(8)11/h3-4,6-7,11H,1,5H2,2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LREHGXOCZVBABG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
164.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.2

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1O)CC=C

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
3  5  8
3  7  8
5  6  8
6  8  8
7  9  8
8  9  8

$$$$
