5284421
 OpenBabel05082101102D

 55 54  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    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
   10.6603   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.2500    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   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    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
    9.7942    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.2869    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 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 17  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  2  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 19  2  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5284421

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
279

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-

>  <PUBCHEM_IUPAC_INCHIKEY>
WTTJVINHCBCLGX-NQLNTKRDSA-N

>  <PUBCHEM_XLOGP3_AA>
6.9

>  <PUBCHEM_EXACT_MASS>
294.25588

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H34O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
294.5

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.25588

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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

$$$$
