70626567
  -OEChem-05132404322D

 41 41  0     1  0  0  0  0  0999 V2000
    2.5369   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.8100    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
    5.1350   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3100    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  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  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>
70626567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAOgQABAAAIAAACAAIAABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-nonan-2-ylbenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-nonan-2-ylbenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME>
2-nonan-2-ylbenzene-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-nonan-2-ylbenzene-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-methyloctyl)hydroquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O2/c1-3-4-5-6-7-8-12(2)14-11-13(16)9-10-15(14)17/h9-12,16-17H,3-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WTQCKXGEJQAHFF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
236.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
236.35

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(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
4  10  3
8  12  8
8  13  8

$$$$