5352428
 OpenBabel05082101102D

 34 34  0  0  1  0  0  0  0  0999 V2000
    3.7601    0.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.2674    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601    2.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3733    0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223    0.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812   -0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    1.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7402   -2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    2.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291    0.4110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087    0.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    2.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    2.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9929    0.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596    0.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8026    0.3187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360   -0.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    2.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9616   -0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4949   -1.5608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    1.7334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1519   -1.2342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186   -0.6419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1337   -2.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8691   -2.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3466   -2.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352428

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
197

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEwAAIAAOKSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(Z)-oct-2-enyl]tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-[(Z)-oct-2-enyl]-2-oxolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(<I>Z</I>)-oct-2-enyl]oxolan-2-one

>  <PUBCHEM_IUPAC_NAME>
5-[(Z)-oct-2-enyl]oxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(Z)-oct-2-enyl]oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(Z)-oct-2-enyl]tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6-

>  <PUBCHEM_IUPAC_INCHIKEY>
QFXOXDSHNXAFEY-SREVYHEPSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
196.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC1CCC(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\CC1CCC(=O)O1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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

$$$$
