5325912
 OpenBabel05082101102D

 21 21  0  0  1  0  0  0  0  0999 V2000
    3.7601   -0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2601    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    0.7259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    0.5602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228   -0.7202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040   -0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    0.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5325912

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
110

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGKyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12O2/c1-2-3-6-4-5-7(8)9-6/h6H,2-5H2,1H3/t6-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
VLSVVMPLPMNWBH-LURJTMIESA-N

>  <PUBCHEM_XLOGP3>
1.1

>  <PUBCHEM_EXACT_MASS>
128.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
128.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1CCC(=O)O1

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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  5  6

$$$$
