12227258
  -OEChem-04262414422D

 49 49  0     0  0  0  0  0  0999 V2000
    2.0000    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931   -2.8699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6400   -3.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331   -0.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862   -0.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592   -1.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932   -1.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203   -1.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3672   -1.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12227258

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICAAAAAACIAihSgAAAAAAgAAAICAAAAEgIAAIAAQAAAAAAgAAIgQMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>,4<I>E</I>,6<I>Z</I>,8<I>Z</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_NAME>
(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,4E,6Z,8Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11-,16-8-,17-13-

> <PUBCHEM_IUPAC_INCHIKEY>
NCYCYZXNIZJOKI-CNUXSUDZSA-N

> <PUBCHEM_XLOGP3>
6.2

> <PUBCHEM_EXACT_MASS>
284.214015512

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O

> <PUBCHEM_MOLECULAR_WEIGHT>
284.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)/C=C\C(=C/C=C/C(=C\C=O)/C)\C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.214015512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <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

$$$$