5365976
 OpenBabel05082101102D

 41 41  0  0  1  0  0  0  0  0999 V2000
    3.8660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.8470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  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  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365976

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
345

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgAABIAAQAAAAAAgAAIAYMAgAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(1E)-1-(2,6,6-trimethyl-1-cyclohex-2-enyl)-3-hepta-1,6-dienone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>E</I>)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

>  <PUBCHEM_IUPAC_NAME>
(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hepta-1,6-dien-3-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3/b11-10+

>  <PUBCHEM_IUPAC_INCHIKEY>
FXCYGAGBPZQRJE-ZHACJKMWSA-N

>  <PUBCHEM_XLOGP3_AA>
4

>  <PUBCHEM_EXACT_MASS>
232.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
232.36

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC(C1C=CC(=O)CCC=C)(C)C

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3  10  3

$$$$
