528698
 OpenBabel05082101102D

 22 22  0  0  1  0  0  0  0  0999 V2000
    4.5032    1.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -1.0199    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6942   -0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154   -1.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -0.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -1.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -1.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    0.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.6219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138   -1.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -2.3305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -2.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -0.8438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.8897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    1.8289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  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  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  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  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  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
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
528698

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
191

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQSAgAACAAAAAgCIAoBQAAIAAAAgIAAACAFAAEgAABIAAAAAQAAEgAAIAQOIyCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-ethyl-2-hydroxy-4-methyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-ethyl-2-hydroxy-4-methyl-1-cyclopent-2-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethyl-4-methyl-2-oxidanyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethyl-2-hydroxy-4-methyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RSVAFMGHIDKYKB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.1

>  <PUBCHEM_EXACT_MASS>
140.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(C(=O)CC1C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(C(=O)CC1C)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.08373

>  <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>
3  9  3

$$$$
