240925
 OpenBabel05082101102D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 O   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
    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
    5.4641   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1550    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
    7.1962    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8819    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
    2.3100   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.8819    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  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  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 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 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>
240925

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
124

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCAAiBCAAACCAAgIAAAiAAGiIgNJyKGMRqAcCMlwBULuAeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZFBNNSOJNZBLLS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
168.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.19

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

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

>  <PUBCHEM_CACTVS_TPSA>
38.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.078644

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

$$$$
