46173938
  -OEChem-05211308482D

 40 40  0     0  0  0  0  0  0999 V2000
    9.7942    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 39  1  0  0  0  0
  2 14  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  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  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46173938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGiIgJJiKCERKAcAEkwBEJmAeAwLAOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O2/c1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(17)16(14)18/h5-6,8-10,17-18H,4,7,11H2,1-3H3/b13-10+

> <PUBCHEM_IUPAC_INCHIKEY>
OHIFDLLQIRSMJS-JLHYYAGUSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
246.16198

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
246.34468

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCC1=C(C(=CC=C1)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC1=C(C(=CC=C1)O)O)/C)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.16198

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
105

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
14  18  8
15  18  8
8  12  8
8  13  8

$$$$