57983846
  -OEChem-05082416452D

 50 50  0     0  0  0  0  0  0999 V2000
    9.0622    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -2.8240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -2.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -3.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57983846

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICAAAAAACIAihSgAAAAAAgAAAICAAAAEgIAAIAAQAAAAAAgAAIgYMAgAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,6E,8E,10E)-11-(6,6-dimethylcyclohexen-1-yl)-5,9-dimethyl-undeca-2,4,6,8,10-pentaenal

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,6E,8E,10E)-11-(6,6-dimethyl-1-cyclohexenyl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>,10<I>E</I>)-11-(6,6-dimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal

> <PUBCHEM_IUPAC_NAME>
(2E,4E,6E,8E,10E)-11-(6,6-dimethylcyclohexen-1-yl)-5,9-dimethylundeca-2,4,6,8,10-pentaenal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,6E,8E,10E)-11-(6,6-dimethylcyclohexen-1-yl)-5,9-dimethyl-undeca-2,4,6,8,10-pentaenal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,6E,8E,10E)-11-(6,6-dimethylcyclohexen-1-yl)-5,9-dimethyl-undeca-2,4,6,8,10-pentaenal

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O/c1-18(10-6-8-17-22)11-9-12-19(2)14-15-20-13-5-7-16-21(20,3)4/h6,8-15,17H,5,7,16H2,1-4H3/b8-6+,11-9+,15-14+,18-10+,19-12+

> <PUBCHEM_IUPAC_INCHIKEY>
AEFFDBMUCOVJSY-IMACOWKVSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
296.214015512

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O

> <PUBCHEM_MOLECULAR_WEIGHT>
296.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC=CC=O)C=CC=C(C)C=CC1=CCCCC1(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C=C\C=O)/C=C/C=C(\C)/C=C/C1=CCCCC1(C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.214015512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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

$$$$