7118
  -OEChem-05102410132D

 24 24  0     0  0  0  0  0  0999 V2000
    4.5981    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0950    0.0000 O   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
    5.4641    0.4050    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
    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
    6.3301   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
7118

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
127

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNiKEMRqAcCIkwBEKuAfA4DwOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3,4-dimethoxyphenyl)methanol

> <PUBCHEM_IUPAC_CAS_NAME>
(3,4-dimethoxyphenyl)methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3,4-dimethoxyphenyl)methanol

> <PUBCHEM_IUPAC_NAME>
(3,4-dimethoxyphenyl)methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3,4-dimethoxyphenyl)methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3,4-dimethoxyphenyl)methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OEGPRYNGFWGMMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.6

> <PUBCHEM_EXACT_MASS>
168.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
168.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CO)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CO)OC

> <PUBCHEM_CACTVS_TPSA>
38.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.078644241

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

$$$$