7742
  -OEChem-11232513162D

 21 21  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  3  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  0  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>
7742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
109

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGKyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-propyltetrahydrofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-propyl-2-oxolanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-propyloxolan-2-one

> <PUBCHEM_IUPAC_NAME>
5-propyloxolan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-propyloxolan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-propyltetrahydrofuran-2-one

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

> <PUBCHEM_IUPAC_INCHIKEY>
VLSVVMPLPMNWBH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
128.083729621

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12O2

> <PUBCHEM_MOLECULAR_WEIGHT>
128.17

> <PUBCHEM_SMILES>
CCCC1CCC(=O)O1

> <PUBCHEM_CONNECTIVITY_SMILES>
CCCC1CCC(=O)O1

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.083729621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

$$$$
