61990
 OpenBabel05082101102D

 36 36  0  0  1  0  0  0  0  0999 V2000
    3.7601   -3.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -3.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -2.2189    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2601   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -3.1700    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4411   -0.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -3.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3910    3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -2.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -1.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786   -1.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619   -1.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -3.7824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104   -0.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -0.8431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4596   -0.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5429    0.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    1.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    0.8795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -3.6706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -4.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406    1.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725    3.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2892    2.6021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    3.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554    4.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894    4.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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 15  1  0  0  0  0
  4  6  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 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 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>
61990

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
177

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGKyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-heptyl-5-methyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-heptyl-5-methyl-2-oxolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-heptyl-5-methyloxolan-2-one

>  <PUBCHEM_IUPAC_NAME>
3-heptyl-5-methyloxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-heptyl-5-methyl-oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-heptyl-5-methyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h10-11H,3-9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZFKUTGNRVJOCIO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
198.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC1CC(OC1=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC1CC(OC1=O)C

>  <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>
2

>  <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  5  3
6  11  3

$$$$
