12299868
  -OEChem-04232402462D

 38 38  0     1  0  0  0  0  0999 V2000
    2.8660    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12299868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAqBSAAAAAAAgAAAACAAAAEgAAAIAAQAAAAAAgAAIAQMAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5E)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5E)-2-methyl-6-[(1R)-4-methyl-1-cyclohex-3-enyl]-4-hepta-2,5-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>E</I>)-2-methyl-6-[(1<I>R</I>)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one

> <PUBCHEM_IUPAC_NAME>
(5E)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5E)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5E)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10+/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OJEFBZMKKJTKKK-UELRPHRMSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
218.167065321

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
218.33

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@@H](CC1)/C(=C/C(=O)C=C(C)C)/C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.167065321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  7  5

$$$$
