261491
  -OEChem-09071709532D

 27 28  0     1  0  0  0  0  0999 V2000
    2.0000   -0.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    0.3800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5388   -0.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4054   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -0.9290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5878    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728    1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845   -1.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039   -0.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8039    0.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -1.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    1.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    0.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -1.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -2.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -2.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149    1.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9418    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0949    2.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    2.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    1.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  1  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
261491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
207

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAGAAAAYAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCPgAAAAAAAAACAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4R,5R)-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4R,5R)-4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanone

> <PUBCHEM_IUPAC_NAME>
(1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4R,5R)-4-methyl-1-propan-2-yl-bicyclo[3.1.0]hexan-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4R,5R)-1-isopropyl-4-methyl-bicyclo[3.1.0]hexan-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
USMNOWBWPHYOEA-MRTMQBJTSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
152.12

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

> <PUBCHEM_MOLECULAR_WEIGHT>
152.237

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC2(CC1=O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.12

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  7  5
3  12  5
5  9  5

$$$$