1071
  -OEChem-05042419582D

 51 51  0     0  0  0  0  0  0999 V2000
    2.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5632    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5632    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1002    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8732    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1002    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2532    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 51  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 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  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 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  3  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  3  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  3  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  3  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1071

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
496

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADgCggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgIFAIAAQAAEAAAgAAIkAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_NAME>
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
FPIPGXGPPPQFEQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.7

> <PUBCHEM_EXACT_MASS>
286.229665576

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O

> <PUBCHEM_MOLECULAR_WEIGHT>
286.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.229665576

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  1
13  15  1
16  17  1
18  20  1

$$$$