6660
 OpenBabel05082101102D

 16 16  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
    4.2601   -1.4244    0.0000 C   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
    4.5691   -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
    2.9511   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.1643    0.0000 C   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
    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
    5.7117   -0.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    0.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.4253    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  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6660

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
156

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADASAgAACAAAAAgCIAoBQAAIAAAAgIAAACAFAAEgAABIAAAAAQAAEgAAIAQOIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-3-methyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-3-methyl-1-cyclopent-2-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-3-methylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
2-hydroxy-3-methylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-oxidanyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-3-methyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CFAKWWQIUFSQFU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.3

>  <PUBCHEM_EXACT_MASS>
112.052429

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
112.13

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)CC1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)CC1)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.052429

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
