20461111
  -OEChem-05112406112D

 44 44  0     0  0  0  0  0  0999 V2000
    2.5369   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    3.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 43  1  0  0  0  0
  2 15  1  0  0  0  0
  2 44  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 19  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 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  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 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  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
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20461111

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPgQABAAAIAAACAAIAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26O2/c1-4-5-6-7-8-11-16(2,3)14-12-13(17)9-10-15(14)18/h9-10,12,17-18H,4-8,11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
INQVHBSWXGTRNO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
250.193280068

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
250.38

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.193280068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  16  8
13  15  8
15  17  8
16  17  8
7  12  8
7  13  8

$$$$