3084764
 OpenBabel05082101102D

 29 29  0  0  1  0  0  0  0  0999 V2000
    5.1270   -0.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -0.3587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2093    1.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3179   -0.0496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6270    0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    0.9014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3669   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    1.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080    2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -0.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    1.5180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205    1.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393    0.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806    0.2553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -0.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -1.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -1.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -1.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -1.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -2.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -2.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744    2.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    3.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2416    2.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  6  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3084764

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
210

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADRSggAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABYIAAACAAAEIAAAAAGKyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,5S)-3-acetyl-5-butyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,5S)-3-acetyl-5-butyl-2-oxolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,5<I>S</I>)-3-acetyl-5-butyloxolan-2-one

>  <PUBCHEM_IUPAC_NAME>
(3R,5S)-3-acetyl-5-butyloxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,5S)-5-butyl-3-ethanoyl-oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,5S)-3-acetyl-5-butyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O3/c1-3-4-5-8-6-9(7(2)11)10(12)13-8/h8-9H,3-6H2,1-2H3/t8-,9+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
NEBMUHXPHLFPGQ-DTWKUNHWSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
184.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1CC(C(=O)O1)C(=O)C

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

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
4  7  5
6  10  6

$$$$
