69749
  -OEChem-04262407032D

 38 38  0     0  0  0  0  0  0999 V2000
    2.5369   -0.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    1.5193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    3.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    3.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    3.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.9510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450    0.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    1.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 14  1  0  0  0  0
  2 38  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
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69749

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAPgQABAAAIAAACAAIAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O2/c1-13(2,3)9-14(4,5)11-8-10(15)6-7-12(11)16/h6-8,15-16H,9H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
RDMIJQCFPQDYQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
222.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
222.32

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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  15  8
13  14  8
14  16  8
15  16  8
6  12  8
6  13  8

$$$$