20333608
  -OEChem-05072402382D

 41 41  0     1  0  0  0  0  0999 V2000
    2.5369   -1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 40  1  0  0  0  0
  2 15  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  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 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20333608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPgQABAAAIAAACAAIAABAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1,1,3-trimethylhexyl)hydroquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O2/c1-5-6-11(2)10-15(3,4)13-9-12(16)7-8-14(13)17/h7-9,11,16-17H,5-6,10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
BFKWXXMWARUZQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
236.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
236.35

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.177630004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
12  16  8
13  15  8
15  17  8
16  17  8
5  10  3
7  12  8
7  13  8

$$$$