11094871
 OpenBabel05082101102D

 27 27  0  0  1  0  0  0  0  0999 V2000
    3.7601   -0.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.4071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2601    1.3582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5202    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    1.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398    0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064    0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.9748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    1.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -0.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -1.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    1.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    2.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    2.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7654   -0.5751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806   -2.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159   -2.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4935   -2.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  1  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11094871

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
143

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGKyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,5S)-5-butyl-4-methyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(4S,5S)-5-butyl-4-methyl-2-oxolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>,5<I>S</I>)-5-butyl-4-methyloxolan-2-one

>  <PUBCHEM_IUPAC_NAME>
(4S,5S)-5-butyl-4-methyloxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,5S)-5-butyl-4-methyl-oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,5S)-5-butyl-4-methyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
WNVCMFHPRIBNCW-YUMQZZPRSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
156.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
156.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1C(CC(=O)O1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC[C@H]1[C@H](CC(=O)O1)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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  5  6
4  8  6

$$$$
