5367848
 OpenBabel05082101102D

 36 36  0  0  1  0  0  0  0  0999 V2000
    2.0000   -2.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.2306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -1.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -3.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -2.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -4.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -3.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -3.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -4.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    1.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461    3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476    3.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342    3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611    4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142    4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367848

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
193

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAKBSAAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMIiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-oct-2-enyl]cyclopentanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-oct-2-enyl]-1-cyclopentanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-oct-2-enyl]cyclopentan-1-one

>  <PUBCHEM_IUPAC_NAME>
2-[(E)-oct-2-enyl]cyclopentan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-oct-2-enyl]cyclopentan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-oct-2-enyl]cyclopentanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O/c1-2-3-4-5-6-7-9-12-10-8-11-13(12)14/h6-7,12H,2-5,8-11H2,1H3/b7-6+

>  <PUBCHEM_IUPAC_INCHIKEY>
QHEUOYOHVATZEB-VOTSOKGWSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
194.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC1CCCC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/CC1CCCC1=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.167065

>  <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>
2  7  3

$$$$
