642534
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -2.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -2.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -2.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    1.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    0.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -1.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -0.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286   -0.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    0.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
642534

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
199

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADASAgAACAAAAAACIAqBSAAAAAAAgAAAICAEAAEgAABIAAQAAAAAAgAAIAQMIgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-allyl-3-methyl-cyclopent-2-en-1-one

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methyl-2-prop-2-enylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_NAME>
3-methyl-2-prop-2-enylcyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methyl-2-prop-2-enyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-allyl-3-methyl-cyclopent-2-en-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O/c1-3-4-8-7(2)5-6-9(8)10/h3H,1,4-6H2,2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PVHNZNUYNVXVLR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
136.088815

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H12O

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.19

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

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.088815

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
