71132284
  -OEChem-05102409332D

 39 39  0     1  0  0  0  0  0999 V2000
    2.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 38  1  0  0  0  0
  2 12  1  0  0  0  0
  2 39  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71132284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
279

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAGCIgIJiKCERKAcAAkwBEImAfAwPAOwQABAAAIAACCAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-ethyl-1,3-dimethyl-but-2-enyl)-5-methyl-benzene-1,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-ethyl-4-methylpent-3-en-2-yl)-5-methylbenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-ethyl-4-methylpent-3-en-2-yl)-5-methylbenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME>
2-(3-ethyl-4-methylpent-3-en-2-yl)-5-methylbenzene-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-ethyl-4-methyl-pent-3-en-2-yl)-5-methyl-benzene-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-ethyl-1,3-dimethyl-but-2-enyl)-5-methyl-hydroquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O2/c1-6-12(9(2)3)11(5)13-8-14(16)10(4)7-15(13)17/h7-8,11,16-17H,6H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
DUCGNADHLGCLFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
234.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
234.33

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.161979940

> <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>
10  12  8
12  13  8
13  14  8
3  7  3
5  10  8
5  9  8
9  14  8

$$$$