102550
 OpenBabel05082101102D

 19 19  0  0  1  0  0  0  0  0999 V2000
    3.7601   -0.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.3858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    1.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    0.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    0.8864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    1.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735   -0.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335   -1.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146   -1.8384    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 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102550

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESAgAACCAAABACIACDSCAAAAAAgAAAIAAEAAAgABBIAIAACAAAEgAAAIACKAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-5-vinyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
5-ethenyl-5-methyl-2-oxolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
5-ethenyl-5-methyloxolan-2-one

>  <PUBCHEM_IUPAC_NAME>
5-ethenyl-5-methyloxolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethenyl-5-methyl-oxolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methyl-5-vinyl-tetrahydrofuran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O2/c1-3-7(2)5-4-6(8)9-7/h3H,1,4-5H2,2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QESPSAHXYXIGBG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
126.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.15

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.06808

>  <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  6  3

$$$$
