Mrv1652303302021392D          

 67 66  0  0  0  0            999 V2000
   21.9947   -8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802   -9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4211   -7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9921   -7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2776   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632   -7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8487   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342   -7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1381   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8526   -8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5671   -9.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2815   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9960   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262   -8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262   -7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1407   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8552   -7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5697   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2841   -7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9986   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7131   -7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4275   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4237   -7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   -7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7092   -6.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   -6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   -5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802   -4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2802   -4.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5658   -3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513   -4.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8513   -4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1368   -5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4224   -4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079   -5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934   -4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9934   -4.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789   -3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789   -2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645   -2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645   -1.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 24 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB002475

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C61H108O6/c1-4-7-10-13-16-19-22-25-28-30-33-35-38-41-44-47-50-53-59(62)65-56-58(67-61(64)55-52-49-46-43-40-37-32-27-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-31-29-26-23-20-17-14-11-8-5-2/h18,21,25-29,32,40,43,58H,4-17,19-20,22-24,30-31,33-39,41-42,44-57H2,1-3H3/b21-18-,28-25-,29-26-,32-27-,43-40-

> <INCHI_KEY>
BUZQNKSSBOCSEX-GIBFGVOMSA-N

> <FORMULA>
C61H108O6

> <MOLECULAR_WEIGHT>
937.5066

> <EXACT_MASS>
936.814591188

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
123.04899979762322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(11Z)-icos-11-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (11Z)-icos-11-enoate

> <ALOGPS_LOGP>
10.88

> <JCHEM_LOGP>
21.560226051

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565868601086638

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
292.88329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(11Z)-icos-11-enoyloxy]-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propyl (11Z)-icos-11-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB002475

> <GENERIC_NAME>
TG(20:1(11Z)/18:3(6Z,9Z,12Z)/20:1(11Z))

$$$$