638079
  -OEChem-11232513092D

 22 22  0     0  0  0  0  0  0999 V2000
    2.7071    1.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    1.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    2.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    1.8035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    1.8035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    2.0924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    0.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    1.3233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011   -0.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -0.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131   -0.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4698   -1.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -1.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  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  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638079

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
62.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAGAAAAAAACACAAAAAAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAIAAQAAAAAAgAAIAAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclooctene

> <PUBCHEM_IUPAC_CAS_NAME>
cyclooctene

> <PUBCHEM_IUPAC_NAME_MARKUP>
cyclooctene

> <PUBCHEM_IUPAC_NAME>
cyclooctene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclooctene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclooctene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14/c1-2-4-6-8-7-5-3-1/h1-2H,3-8H2/b2-1-

> <PUBCHEM_IUPAC_INCHIKEY>
URYYVOIYTNXXBN-UPHRSURJSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
110.109550447

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14

> <PUBCHEM_MOLECULAR_WEIGHT>
110.20

> <PUBCHEM_SMILES>
C1CCC/C=C\CC1

> <PUBCHEM_CONNECTIVITY_SMILES>
C1CCCC=CCC1

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
110.109550447

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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

$$$$
