68114361
  -OEChem-05092408022D

 16 15  0     0  0  0  0  0  0999 V2000
    1.7601    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601    1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9511    0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    4.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    0.0508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1355    0.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956    2.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645    2.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692    5.1948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    4.5748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222    5.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    4.3479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  2  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  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68114361

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
125

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASggAICCAAABgCIACDSCAAAAAAAIAAACAAAAEABBAAAIQACEAAAAAADIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxy-2H-furan-5-one;methane

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxy-2H-furan-5-one;methane

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hydroxy-2<I>H</I>-furan-5-one;methane

> <PUBCHEM_IUPAC_NAME>
3-hydroxy-2H-furan-5-one;methane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methane;3-oxidanyl-2H-furan-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methane;tetronic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4O3.CH4/c5-3-1-4(6)7-2-3;/h1,5H,2H2;1H4

> <PUBCHEM_IUPAC_INCHIKEY>
WHWFUMWLJOGBDG-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
116.047344113

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
116.11

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
116.047344113

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$