5363286
  -OEChem-04262405512D

 60 59  0     0  0  0  0  0  0999 V2000
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2024   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6010    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7783    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3798    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9123    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5138   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0685    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4670    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6444    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2458    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4124    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  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 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 16  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 17  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 18  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 19  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 18  2  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5363286

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAAAAAgAAAIAAQACAAAEgAAIAAOAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-octadec-11-enyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(Z)-octadec-11-enyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-octadec-11-enyl] acetate

> <PUBCHEM_IUPAC_NAME>
[(Z)-octadec-11-enyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-octadec-11-enyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(Z)-octadec-11-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h8-9H,3-7,10-19H2,1-2H3/b9-8-

> <PUBCHEM_IUPAC_INCHIKEY>
QSZKEDWVAOAFQY-HJWRWDBZSA-N

> <PUBCHEM_XLOGP3>
7.9

> <PUBCHEM_EXACT_MASS>
310.287180451

> <PUBCHEM_MOLECULAR_FORMULA>
C20H38O2

> <PUBCHEM_MOLECULAR_WEIGHT>
310.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC=CCCCCCCCCCCOC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC/C=C\CCCCCCCCCCOC(=O)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.287180451

> <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>
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

$$$$