5363453
 OpenBabel05082101102D

 53 52  0  0  1  0  0  0  0  0999 V2000
   10.6603    0.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.3060    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942   -1.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7573   -1.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042   -1.7090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8312   -0.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6742    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    0.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    1.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -0.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    0.2309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.8140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7723    1.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  2  0  0  0  0
  7 29  1  0  0  0  0
  8 15  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363453

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
398

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADUSAgAACCAAABACIAiDSCAAAAAAgAAAICAEAAAgABAIAIQACAAAEgAAIIAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(4E)-1,5,9-trimethyl-1-vinyl-deca-4,8-dienyl] 2-methylpropanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methylpropanoic acid [(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(6<I>E</I>)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate

>  <PUBCHEM_IUPAC_NAME>
[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropionic acid [(4E)-1,5,9-trimethyl-1-vinyl-deca-4,8-dienyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H32O2/c1-8-19(7,21-18(20)16(4)5)14-10-13-17(6)12-9-11-15(2)3/h8,11,13,16H,1,9-10,12,14H2,2-7H3/b17-13+

>  <PUBCHEM_IUPAC_INCHIKEY>
TXLYSYOKEBFFAC-GHRIWEEISA-N

>  <PUBCHEM_XLOGP3_AA>
6.2

>  <PUBCHEM_EXACT_MASS>
292.24023

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H32O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
292.5

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)OC(C)(CC/C=C(\C)/CCC=C(C)C)C=C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.24023

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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  6  3

$$$$
