87475018
 OpenBabel05082101102D

 28 27  0  0  0  0  0  0  0  0999 V2000
    3.7320   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87475018

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
187

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACAAAAAACIAKBSAAAAAAAgAAAICAEAAAgIABIAAQAAAAAAgAAIgAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(6Z,8E)-undeca-6,8,10-trien-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(6Z,8E)-3-undeca-6,8,10-trienone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>Z</I>,8<I>E</I>)-undeca-6,8,10-trien-3-one

>  <PUBCHEM_IUPAC_NAME>
(6Z,8E)-undeca-6,8,10-trien-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6Z,8E)-undeca-6,8,10-trien-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6Z,8E)-undeca-6,8,10-trien-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16O/c1-3-5-6-7-8-9-10-11(12)4-2/h3,5-8H,1,4,9-10H2,2H3/b6-5+,8-7-

>  <PUBCHEM_IUPAC_INCHIKEY>
AJRVUFGWENEBHO-MDAAKZFYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
164.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
164.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)CCC=CC=CC=C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)CC/C=C\C=C\C=C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
164.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <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

$$$$
