11969488
 OpenBabel05082101102D

 31 31  0  0  1  0  0  0  0  0999 V2000
    8.0622   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11969488

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
185

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOIzKDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(E)-hex-3-enyl]tetrahydropyran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
6-[(E)-hex-3-enyl]-2-oxanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(<I>E</I>)-hex-3-enyl]oxan-2-one

>  <PUBCHEM_IUPAC_NAME>
6-[(E)-hex-3-enyl]oxan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(E)-hex-3-enyl]oxan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(E)-hex-3-enyl]tetrahydropyran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h3-4,10H,2,5-9H2,1H3/b4-3+

>  <PUBCHEM_IUPAC_INCHIKEY>
UJHDFCVFLRPEJQ-ONEGZZNKSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
182.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCC1CCCC(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C/CCC1CCCC(=O)O1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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  5  3

$$$$
