441644
 OpenBabel05082101102D

 33 33  0  0  1  0  0  0  0  0999 V2000
    3.7601   -0.8341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.2463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5202   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    0.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -0.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029   -0.5769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    1.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    0.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -0.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971   -0.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9428    1.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1631    1.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4112   -0.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1924    0.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7943    1.1147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  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  9  1  0  0  0  0
  6 19  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
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  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
M  END
>  <PUBCHEM_COMPOUND_CID>
441644

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
154

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGKyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S)-5-heptyltetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(5S)-5-heptyl-2-oxolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>)-5-heptyloxolan-2-one

>  <PUBCHEM_IUPAC_NAME>
(5S)-5-heptyloxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S)-5-heptyloxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5S)-5-heptyltetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
PHXATPHONSXBIL-JTQLQIEISA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
184.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC1CCC(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC[C@H]1CCC(=O)O1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
3  4  6

$$$$
