20461098
  -OEChem-05102419352D

 35 35  0     0  0  0  0  0  0999 V2000
    2.5369   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6900    0.0000 O   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    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8100    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
    5.1350   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2 13  1  0  0  0  0
  2 35  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 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20461098

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
189

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPgQABAAAIAAACAAIAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O2/c1-4-5-8-13(2,3)11-9-10(14)6-7-12(11)15/h6-7,9,14-15H,4-5,8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PFTXJIDFNWHIFT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
208.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
208.30

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.146329876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  14  8
11  13  8
13  15  8
14  15  8
6  10  8
6  11  8

$$$$