5468522
  -OEChem-05082401112D

 43 43  0     1  0  0  0  0  0999 V2000
    2.8660   -4.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220    2.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  2  0  0  0  0
  6 27  1  0  0  0  0
  7 11  2  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5468522

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
328

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwAAPIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1E,3S)-3,7-dimethyl-3-vinyl-octa-1,6-dienyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1<I>E</I>,3<I>S</I>)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol

> <PUBCHEM_IUPAC_NAME>
4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1E,3S)-3-ethenyl-3,7-dimethyl-octa-1,6-dienyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1E,3S)-3,7-dimethyl-3-vinyl-octa-1,6-dienyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LFYJSSARVMHQJB-QIXNEVBVSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
256.182715385

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
256.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C=C)C=CC1=CC=C(C=C1)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.182715385

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  15  8
12  16  8
15  17  8
16  18  8
17  19  8
18  19  8
2  5  6

$$$$