7249
 OpenBabel05082101102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.4641   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7249

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
90.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwJAOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-dimethylphenol

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4-dimethylphenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,4-dimethylphenol

>  <PUBCHEM_IUPAC_NAME>
3,4-dimethylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dimethylphenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-xylenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YCOXTKKNXUZSKD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.2

>  <PUBCHEM_EXACT_MASS>
122.073165

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
122.16

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
122.073165

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2  3  8
2  4  8
3  5  8
4  8  8
5  9  8
8  9  8

$$$$
