7921
  -OEChem-05142404402D

 15 15  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
    3.2601    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
    2.9511   -0.1816    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
    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
    5.3286   -1.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -0.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    0.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
88.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAACKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyltetrahydrofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-oxolanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyloxolan-2-one

> <PUBCHEM_IUPAC_NAME>
5-methyloxolan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyloxolan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyltetrahydrofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GAEKPEKOJKCEMS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
100.052429494

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
100.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(=O)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(=O)O1

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.052429494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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  6  3

$$$$