637195
 OpenBabel05082101102D

 66 65  0  0  1  0  0  0  0  0999 V2000
    3.7320    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3923    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5263   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6383   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8783   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1855   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8985   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2785    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1024   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    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  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  6  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  6  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 49  1  0  0  0  0
 16 19  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 24  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637195

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
344

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgABAIAIQACEAAAgAAIIAMAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>,7<I>R</I>,11<I>R</I>)-3,7,11,15-tetramethylhexadec-2-enyl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H42O2/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-15-21(5)16-17-24-22(6)23/h16,18-20H,7-15,17H2,1-6H3/b21-16+/t19-,20-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
JIGCTXHIECXYRJ-ILWBRPEASA-N

>  <PUBCHEM_XLOGP3_AA>
8.8

>  <PUBCHEM_EXACT_MASS>
338.318481

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H42O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
338.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(=CCOC(=O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CCC[C@@H](C)CCC/C(=C/COC(=O)C)/C)CCCC(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.318481

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
3  12  5
5  14  5

$$$$
