16821
  -OEChem-04152408352D

 36 36  0     1  0  0  0  0  0999 V2000
    3.7601   -1.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.4263    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5202   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -1.0387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -1.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    0.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -0.9227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.7569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    0.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    0.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -0.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971   -0.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9428    1.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1631    1.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3117   -0.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0913   -0.0367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7608    0.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8066    1.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    1.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 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 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 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>
16821

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
166

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGKyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-octyltetrahydrofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-octyl-2-oxolanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-octyloxolan-2-one

> <PUBCHEM_IUPAC_NAME>
5-octyloxolan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-octyloxolan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-octyltetrahydrofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WGPCZPLRVAWXPW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
198.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
198.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC1CCC(=O)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC1CCC(=O)O1

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.161979940

> <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>
0

> <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  4  3

$$$$