14266
  -OEChem-11232503022D

 15 15  0     0  0  0  0  0  0999 V2000
    2.0000   -0.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -1.2694    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
    2.9511   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -1.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -1.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -1.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588   -0.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801    1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
122

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAYMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-1-cyclopent-2-enone

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O/c1-5-3-2-4-6(5)7/h3H,2,4H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZSBWUNDRDHVNJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
96.057514874

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
96.13

> <PUBCHEM_SMILES>
CC1=CCCC1=O

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CCCC1=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
96.057514874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$
