11559
 OpenBabel05082101102D

 13 13  0  0  0  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
    3.2601    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1816    0.0000 C   0  0  0  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
    2.9511   -0.1816    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
    3.3249    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
    4.6245    1.2710    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  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11559

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
124

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACCAAABACIACDSCAAACAAgIAAACAEAAAgAAAAAAQACAAAAQAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-3H-furan-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-3H-furan-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-3<I>H</I>-furan-2-one

>  <PUBCHEM_IUPAC_NAME>
5-methyl-3H-furan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-3H-furan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-3H-furan-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QOTQFLOTGBBMEX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
98.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
98.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(=O)O1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(=O)O1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
98.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1  4  8
1  6  8
3  5  8
3  6  8
4  5  8

$$$$
