66948
  -OEChem-04292400082D

 11 11  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
    5.5202   -0.4907    0.0000 O   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
    3.2601    0.7694    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
    4.5691   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.2710    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
    1.5392   -0.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -1.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
144

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAAACAAABACIACDSCAAACAAAAAAICAAAAEAIBAAAIQACEAAAAAAAoYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methylenefuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-methylene-2-furanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methylidenefuran-2-one

> <PUBCHEM_IUPAC_NAME>
5-methylidenefuran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methylidenefuran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-methylenefuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H4O2/c1-4-2-3-5(6)7-4/h2-3H,1H2

> <PUBCHEM_IUPAC_INCHIKEY>
RNYZJZKPGHQTJR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
96.021129366

> <PUBCHEM_MOLECULAR_FORMULA>
C5H4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
96.08

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=C1C=CC(=O)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C1C=CC(=O)O1

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
96.021129366

> <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

$$$$
