16043
  -OEChem-04192419062D

 26 26  0     0  0  0  0  0  0999 V2000
    2.5369    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16043

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
148

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPgQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butylbenzene-1,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butylbenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>tert</I>-butylbenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME>
2-tert-butylbenzene-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butylbenzene-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butylhydroquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BGNXCDMCOKJUMV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
166.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
166.22

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.099379685

> <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>
10  12  8
11  12  8
4  8  8
4  9  8
8  11  8
9  10  8

$$$$