15884
  -OEChem-05142410082D

 31 31  0     0  0  0  0  0  0999 V2000
    2.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
169

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAECIgIJiKCERKAcAAkwBEImAeAwOAPoAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butyl-4,6-dimethyl-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butyl-4,6-dimethylphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>tert</I>-butyl-4,6-dimethylphenol

> <PUBCHEM_IUPAC_NAME>
2-tert-butyl-4,6-dimethylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butyl-4,6-dimethyl-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butyl-4,6-dimethyl-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
OPLCSTZDXXUYDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
178.135765193

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
178.27

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.135765193

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
10  11  8
3  7  8
3  8  8
7  9  8
8  10  8
9  11  8

$$$$