82674
 OpenBabel05082101102D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7601    1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -2.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -2.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -1.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -0.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970    1.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  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
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
82674

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
124

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAAAAAAAAgCIAKBSAAIAAAAgIAAACAFAAEgAABIAAAAAQAAEgAAIAYKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxycyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-1-cyclopent-2-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxycyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
2-hydroxycyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxycyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6O2/c6-4-2-1-3-5(4)7/h2,6H,1,3H2

>  <PUBCHEM_IUPAC_INCHIKEY>
WOPKYMRPOKFYNI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.4

>  <PUBCHEM_EXACT_MASS>
98.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
98.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)C(=C1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)C(=C1)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
98.036779

>  <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

$$$$
