70630755
  -OEChem-04262417092D

 36 36  0     0  0  0  0  0  0999 V2000
    7.1962   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3100    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
    7.7331   -1.0000    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
    2.0000   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 33  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  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  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70630755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
203

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwPAOgQABAAAYAAACAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-allyl-3-pentyl-benzene-1,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-pentyl-3-prop-2-enylbenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-pentyl-3-prop-2-enylbenzene-1,4-diol

> <PUBCHEM_IUPAC_NAME>
2-pentyl-3-prop-2-enylbenzene-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-pentyl-3-prop-2-enyl-benzene-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-allyl-3-amyl-hydroquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O2/c1-3-5-6-8-12-11(7-4-2)13(15)9-10-14(12)16/h4,9-10,15-16H,2-3,5-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QCJFRKSVCHGGPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
220.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
220.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=C(C=CC(=C1CC=C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=C(C=CC(=C1CC=C)O)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.146329876

> <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>
11  14  8
13  14  8
6  7  8
6  9  8
7  11  8
9  13  8

$$$$