21400123
  -OEChem-04192412012D

 32 32  0     1  0  0  0  0  0999 V2000
    2.5369    0.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    2.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    3.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450    0.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    1.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    2.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  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  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21400123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
183

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPgQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1,2,2-trimethylpropyl)benzene-1,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,3-dimethylbutan-2-yl)benzene-1,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,3-dimethylbutan-2-yl)benzene-1,4-diol

> <PUBCHEM_IUPAC_NAME>
2-(3,3-dimethylbutan-2-yl)benzene-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,3-dimethylbutan-2-yl)benzene-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,2,2-trimethylpropyl)hydroquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O2/c1-8(12(2,3)4)10-7-9(13)5-6-11(10)14/h5-8,13-14H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
YKSYXOKDSDENHC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
194.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
194.27

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.130679813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
11  12  8
12  14  8
13  14  8
4  9  3
8  10  8
8  11  8

$$$$