61199
 OpenBabel05082101102D

 20 20  0  0  1  0  0  0  0  0999 V2000
    3.9680   -0.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0558    1.5236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.2365    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2079   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620   -0.8488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.0685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -0.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    2.0252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.3947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  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
  9 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>
61199

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
193

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADBSggAICCAAABgCIAgDQCAIAAAAgIAAACABAAEgBBAIAIAACEAAAgAALIQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-4-hydroxy-3-methyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-4-hydroxy-3-methyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-4-hydroxy-3-methyl-2<I>H</I>-furan-5-one

>  <PUBCHEM_IUPAC_NAME>
2-ethyl-4-hydroxy-3-methyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-3-methyl-4-oxidanyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-4-hydroxy-3-methyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IUFQZPBIRYFPFD-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.9

>  <PUBCHEM_EXACT_MASS>
142.062994

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H10O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(=C(C(=O)O1)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1C(=C(C(=O)O1)O)C

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.062994

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  5  3

$$$$
