91195
 OpenBabel05082101102D

 25 26  0  0  1  0  0  0  0  0999 V2000
    2.0000    1.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.2640    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6942   -0.7360    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5607   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942    1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    1.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -1.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592   -0.7110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    0.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354   -0.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    0.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1942    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    2.3061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842    2.5330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    1.6861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445   -1.8045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425   -2.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -2.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91195

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
250

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAGAAAAQAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiEAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isopropyl-4-methyl-bicyclo[3.1.0]hex-3-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hex-3-enone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-one

>  <PUBCHEM_IUPAC_NAME>
4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-1-propan-2-yl-bicyclo[3.1.0]hex-3-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isopropyl-4-methyl-bicyclo[3.1.0]hex-3-en-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LTTVJAQLCIHAFV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
150.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C2(C1C2)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C2(C1C2)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
2  3  3
3  4  3

$$$$
