59638968
  -OEChem-05082415482D

 32 32  0     0  0  0  0  0  0999 V2000
    2.5369   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0600    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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  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 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  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>
59638968

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
172

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,3-dimethylbutyl)benzene-1,4-diol

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,3-dimethylbutyl)hydroquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O2/c1-12(2,3)7-6-9-8-10(13)4-5-11(9)14/h4-5,8,13-14H,6-7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RLSGGEDNESANPA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
194.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
194.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)CCC1=C(C=CC(=C1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)CCC1=C(C=CC(=C1)O)O

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

$$$$