62752
 OpenBabel05082101102D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.5032    1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -1.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -1.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -2.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -2.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -1.5533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    0.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -0.3727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -1.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    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 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62752

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
168

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADASAgAACAAAAAgCIAoBQAAIAAAAgIAAACAFAAEgAABIAAAAAQAAEgAAIAQOIyCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JHWFWLUAUPZUCP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
126.06808

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H10O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C(=O)CC1)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C(=O)CC1)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.06808

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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

$$$$
