66600
 OpenBabel05082101102D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7601    0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -0.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -0.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155    1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    1.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821    2.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  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 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66600

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
251

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACCAAABACIAoDQCAIACAAgIAAACAFAAEgAABIAAAQCAAAEgAAIAQOIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O3/c1-3-8(11)12-9-6(2)4-5-7(9)10/h3-5H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NKRMCRMCMGRKHS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.9

>  <PUBCHEM_EXACT_MASS>
168.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.19

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

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

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
