10608036
 OpenBabel05082101102D

 36 36  0  0  0  0  0  0  0  0999 V2000
    5.9736   -0.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524   -1.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3556   -0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6646   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7469    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347    1.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3292    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    0.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -0.4228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9233    1.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    1.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341    1.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    1.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -1.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294   -1.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5760    0.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    0.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    0.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    0.5257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5056    2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7774    2.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    2.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    2.5267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2644    1.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9458    1.7614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3940    2.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.7614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    1.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  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
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  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>
10608036

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
179

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESAgAACCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGKyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5,5-dibutyltetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5,5-dibutyl-2-oxolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5,5-dibutyloxolan-2-one

>  <PUBCHEM_IUPAC_NAME>
5,5-dibutyloxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,5-dibutyloxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,5-dibutyltetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-3-5-8-12(9-6-4-2)10-7-11(13)14-12/h3-10H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
KZEKELDMLDBVFV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
198.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1(CCC(=O)O1)CCCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1(CCC(=O)O1)CCCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
