13204
  -OEChem-05302104172D

 18 18  0     1  0  0  0  0  0999 V2000
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13204

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
98.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGITABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methyltetrahydropyran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-2-oxanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methyloxan-2-one

> <PUBCHEM_IUPAC_NAME>
6-methyloxan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyloxan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyltetrahydropyran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O2/c1-5-3-2-4-6(7)8-5/h5H,2-4H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RZTOWFMDBDPERY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
114.068079557

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
114.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCC(=O)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCCC(=O)O1

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.068079557

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
4  7  3

$$$$
