59639053
  -OEChem-05072402182D

 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
    4.2690    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    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
    5.2690    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.5600    0.0000 C   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
    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    3.0600    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
    4.0569    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    2.1677    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
    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
    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  9  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 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  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>
59639053

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
177

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPgQABAAAIAAACAAIAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O2/c1-4-7-12(2,3)10-8-9(13)5-6-11(10)14/h5-6,8,13-14H,4,7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WWAUXRVRDGKTTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
194.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
194.27

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(C)(C)C1=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  12  8
12  14  8
13  14  8
5  10  8
5  9  8
9  13  8

$$$$