56841839
 OpenBabel05082101102D

 27 27  0  0  1  0  0  0  0  0999 V2000
    4.0538   -2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -0.3485    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9870    0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799    2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799    2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626   -1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    0.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540   -1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355   -0.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970   -0.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    0.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    1.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2970    1.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -0.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -0.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    2.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    2.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404    2.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430    2.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731   -2.0176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2687   -1.4838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7350   -0.7882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  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  9  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 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
56841839

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
158

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAKBSAAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(3Z)-cyclooct-3-en-1-yl]ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[(3Z)-1-cyclooct-3-enyl]ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(3<I>Z</I>)-cyclooct-3-en-1-yl]ethanone

>  <PUBCHEM_IUPAC_NAME>
1-[(3Z)-cyclooct-3-en-1-yl]ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(3Z)-cyclooct-3-en-1-yl]ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(3Z)-cyclooct-3-en-1-yl]ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-9(11)10-7-5-3-2-4-6-8-10/h3,5,10H,2,4,6-8H2,1H3/b5-3-

>  <PUBCHEM_IUPAC_INCHIKEY>
OTAKUJWURRXKOW-HYXAFXHYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCCCC=CC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CCCC/C=C\C1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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  8  3

$$$$
