109828
 OpenBabel05082101102D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.7601   -0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -2.0990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -1.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -0.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155    1.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    1.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109828

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
263

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACCAAABACIAoDQCAIACAAgIAAACAFAAEgAABIAAAQCAAAEgAAIAQOIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-methyl-5-oxo-cyclopenten-1-yl) butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid (2-methyl-5-oxo-1-cyclopentenyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2-methyl-5-oxocyclopenten-1-yl) butanoate

>  <PUBCHEM_IUPAC_NAME>
(2-methyl-5-oxocyclopenten-1-yl) butanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2-methyl-5-oxidanylidene-cyclopenten-1-yl) butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid (5-keto-2-methyl-cyclopenten-1-yl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O3/c1-3-4-9(12)13-10-7(2)5-6-8(10)11/h3-6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SUJWBOKDKMEAOQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
182.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)OC1=C(CCC1=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)OC1=C(CCC1=O)C

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.094294

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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

$$$$
