69136
  -OEChem-11232513022D

 23 23  0     1  0  0  0  0  0999 V2000
    4.6261    0.7694    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
    2.8941    0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.7306    0.0000 C   0  0  3  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
    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
    2.9511   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.2694    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
    4.3125   -0.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -1.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -0.7814    0.0000 H   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
    4.4141    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  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69136

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSggAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABYIAAACAAAEIAAAAAGISAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-oxocyclopentanecarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-oxo-1-cyclopentanecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-oxocyclopentane-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 2-oxocyclopentane-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-oxidanylidenecyclopentane-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ketocyclopentanecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12O3/c1-2-11-8(10)6-4-3-5-7(6)9/h6H,2-5H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JHZPNBKZPAWCJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
156.078644241

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12O3

> <PUBCHEM_MOLECULAR_WEIGHT>
156.18

> <PUBCHEM_SMILES>
CCOC(=O)C1CCCC1=O

> <PUBCHEM_CONNECTIVITY_SMILES>
CCOC(=O)C1CCCC1=O

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.078644241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
4  9  3

$$$$
