638034
  -OEChem-05032419042D

 56 56  0     0  0  0  0  0  0999 V2000
    8.1962    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    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
    4.7320   -4.0000    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
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -3.5000    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
    7.3301    2.5000    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    3.5000    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
    9.0622    5.5000    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
    3.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -2.9631    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
    7.8671    2.1900    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
    7.1181    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3722    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7522    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  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
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  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 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638034

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgCggAICCAAABACIAiDSCAAAAAAgAAAICAAAAAgIBAIAIQACEAAAgAAIoAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate

> <PUBCHEM_IUPAC_NAME>
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+

> <PUBCHEM_IUPAC_INCHIKEY>
QGNJRVVDBSJHIZ-QHLGVNSISA-N

> <PUBCHEM_XLOGP3>
6.3

> <PUBCHEM_EXACT_MASS>
328.240230259

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O2

> <PUBCHEM_MOLECULAR_WEIGHT>
328.5

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

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

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.240230259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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

$$$$