596375
 OpenBabel05082101102D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  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  6  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  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  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>
596375

>  <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>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJiKGMRqAcCMkwBELuAeAwLAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methoxy-5-prop-2-enylphenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxy-5-prop-2-enylphenol

>  <PUBCHEM_IUPAC_NAME>
2-methoxy-5-prop-2-enylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-5-prop-2-enyl-phenol

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

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

>  <PUBCHEM_IUPAC_INCHIKEY>
NPBVQXIMTZKSBA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2

>  <PUBCHEM_EXACT_MASS>
164.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CC=C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CC=C)O

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

$$$$
