57358047
  -OEChem-04262408332D

 63 63  0     0  0  0  0  0  0999 V2000
    0.0000    8.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    9.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5263    7.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    7.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0263   10.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0263   10.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    9.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    7.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    9.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    9.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   10.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    9.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3675    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3675    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0029    8.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6044    9.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6044    7.0743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0029    7.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1278    6.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248    6.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    9.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363   10.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4893   10.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5632   10.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7163   10.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4893    9.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    9.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842    7.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6822   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    9.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   10.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   10.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    9.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9645    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  2 62  1  0  0  0  0
  3 25  1  0  0  0  0
  3 63  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  2  3  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  3  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  2  3  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  3  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  2  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57358047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAACAAADgSgkAIyBoAAAgCIAihSgAACAAAgIAAIiAAGCMgIJiKCERKAcAAkwBEImQfAwMAPAQAAAAAAAAACAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzene-1,4-diol;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,4-diol;3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzene-1,4-diol;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_NAME>
benzene-1,4-diol;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzene-1,4-diol;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hydroquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O.C6H6O2/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;7-5-1-2-6(8)4-3-5/h6,8-9,11-13,15H,7,10,14H2,1-5H3;1-4,7-8H

> <PUBCHEM_IUPAC_INCHIKEY>
ZHKGDWZRSKMEEM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
394.25079494

> <PUBCHEM_MOLECULAR_FORMULA>
C26H34O3

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C.C1=CC(=CC=C1O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C.C1=CC(=CC=C1O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.25079494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
4

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  1
15  17  1
18  19  1
20  22  1
24  26  8
24  28  8
25  27  8
25  29  8
26  27  8
28  29  8

$$$$