10698
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10698

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
99.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAECIgIJiKCERKAcAAkwBEImAeAwGAOIAACAAAIAABAAAQAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4,6-trimethylphenol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4,6-trimethylphenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,4,6-trimethylphenol

>  <PUBCHEM_IUPAC_NAME>
2,4,6-trimethylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4,6-trimethylphenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4,6-trimethylphenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BPRYUXCVCCNUFE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
136.088815

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.19

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.088815

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  5  8
2  6  8
3  5  8
3  7  8
4  6  8
4  7  8

$$$$
