13588
  -OEChem-04262419542D

 12 12  0     0  0  0  0  0  0999 V2000
    2.8090    1.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -1.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -0.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13588

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
92.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAAAAAAAAACIAKBSAAAAAAAgAAAICAEAAEgAABIAAQAAAAAAgAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclopent-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-cyclopent-2-enone

> <PUBCHEM_IUPAC_NAME_MARKUP>
cyclopent-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
cyclopent-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclopent-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclopent-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2

> <PUBCHEM_IUPAC_INCHIKEY>
BZKFMUIJRXWWQK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
82.041864811

> <PUBCHEM_MOLECULAR_FORMULA>
C5H6O

> <PUBCHEM_MOLECULAR_WEIGHT>
82.10

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)C=C1

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
82.041864811

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$