5282184
 OpenBabel05082101102D

 58 57  0  0  0  0  0  0  0  0999 V2000
    3.7320   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1803   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  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 12  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 15  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 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  2  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 20  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282184

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
292

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (9Z,12Z)-octadeca-9,12-dienoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoate

>  <PUBCHEM_IUPAC_NAME>
ethyl (9Z,12Z)-octadeca-9,12-dienoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (9Z,12Z)-octadeca-9,12-dienoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z)-octadeca-9,12-dienoic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-

>  <PUBCHEM_IUPAC_INCHIKEY>
FMMOOAYVCKXGMF-MURFETPASA-N

>  <PUBCHEM_XLOGP3_AA>
7.3

>  <PUBCHEM_EXACT_MASS>
308.27153

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H36O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
308.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.27153

>  <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>
2

>  <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

$$$$
