17691
 OpenBabel05082101102D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4632   -0.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    0.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -1.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -0.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    0.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    2.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678    1.6739    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  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  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>
17691

>  <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>
AAADccBgIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CHCCBPDEADMNCI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.5

>  <PUBCHEM_EXACT_MASS>
96.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
96.13

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)CC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)CC1

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
96.057515

>  <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

$$$$
