86736
 OpenBabel05082101102D

 30 30  0  0  1  0  0  0  0  0999 V2000
    2.8090   -3.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -3.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.8144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8968   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -1.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    2.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    3.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -1.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -1.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108   -0.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -1.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -1.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    0.3541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -0.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085    0.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    1.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -2.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    2.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    1.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896    1.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729    2.7864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186    3.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    3.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    3.1011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86736

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
143

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGKyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hexyltetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hexyl-2-oxolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-hexyloxolan-2-one

>  <PUBCHEM_IUPAC_NAME>
3-hexyloxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hexyloxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hexyltetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-12-10(9)11/h9H,2-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IBVDLVUXSDSVQF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
170.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1CCOC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1CCOC1=O

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
