62835
 OpenBabel05082101102D

 17 17  0  0  1  0  0  0  0  0999 V2000
    3.7601   -1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    1.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.5861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -1.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -1.4848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -1.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -0.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    0.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    1.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    1.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  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
  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>
62835

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
181

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADBSggAICCAAABgCIAgDQCAIAAAAgIAAACABAAEgBBAAAIAACEAAAAAALIQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-2,3-dimethyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-2,3-dimethyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-2,3-dimethyl-2<I>H</I>-furan-5-one

>  <PUBCHEM_IUPAC_NAME>
4-hydroxy-2,3-dimethyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dimethyl-4-oxidanyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-2,3-dimethyl-2H-furan-5-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UNYNVICDCJHOPO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.4

>  <PUBCHEM_EXACT_MASS>
128.047344

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
128.13

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(=C(C(=O)O1)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(=C(C(=O)O1)O)C

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.047344

>  <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>
4  7  3

$$$$
