62388
  -OEChem-12090815062D

 36 36  0     1  0  0  0  0  0999 V2000
    7.9575   -1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -1.6248    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1974   -1.0370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6974   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0635    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    2.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498   -0.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910   -2.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622   -3.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6326   -3.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039   -2.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284   -0.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -0.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    0.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -0.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004    0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265    1.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415    1.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5495    2.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    3.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095    2.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -2.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -2.8057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  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  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  3  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
62388

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAICCAAABACIAKDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIzqCugAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(3-oxo-2-pent-2-enyl-cyclopentyl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-oxo-2-pent-2-enylcyclopentyl)acetic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(3-oxo-2-pent-2-enyl-cyclopentyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-keto-2-pent-2-enyl-cyclopentyl)acetic acid methyl ester

> <PUBCHEM_NIST_INCHI>
InChI=1/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3

> <PUBCHEM_CACTVS_XLOGP>
2.1

> <PUBCHEM_EXACT_MASS>
224.141245

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
224.2961

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC1C(CCC1=O)CC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC=CCC1C(CCC1=O)CC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.141245

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_SUBSTANCE_ID>
4551186

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
4259934

> <PUBCHEM_XREF_EXT_ID>
4259934

> <PUBCHEM_EXT_DATASOURCE_URL>
http://cdb.ics.uci.edu

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://cdb.ics.uci.edu/CHEMDB/Web/cgibin/ChemicalDetailWeb.py?chemical_id=4259934

> <PUBCHEM_CID_ASSOCIATIONS>
62388  1

> <PUBCHEM_BONDANNOTATIONS>
11  13  1
4  9  3
5  10  3

$$$$