59040615
  -OEChem-04252416362D

 48 48  0     0  0  0  0  0  0999 V2000
    9.9282    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    1.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5762    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4651    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 48  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  3  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59040615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
482

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADgCggAICAAAAAgCAAiBCAAAAAAAgIAAICAAAAAgIEAIAAQAAAAAAgAAIgAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E,5Z,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraen-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3E,5Z,7E)-2,6-dimethyl-8-(2,6,6-trimethyl-1-cyclohexenyl)-1-octa-1,3,5,7-tetraenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>,5<I>Z</I>,7<I>E</I>)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraen-1-ol

> <PUBCHEM_IUPAC_NAME>
(3E,5Z,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraen-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E,5Z,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraen-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E,5Z,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraen-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28O/c1-15(8-6-9-16(2)14-20)11-12-18-17(3)10-7-13-19(18,4)5/h6,8-9,11-12,14,20H,7,10,13H2,1-5H3/b9-6+,12-11+,15-8-,16-14?

> <PUBCHEM_IUPAC_INCHIKEY>
CRMTVJXHKLRXLM-MIUMMKNSSA-N

> <PUBCHEM_XLOGP3>
6.4

> <PUBCHEM_EXACT_MASS>
272.214015512

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28O

> <PUBCHEM_MOLECULAR_WEIGHT>
272.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CO)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=CO)C)/C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.214015512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  20  1

$$$$