Mrv1652303302020432D          

 65 64  0  0  0  0            999 V2000
    2.7405   -5.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -6.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -5.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -6.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1357   -6.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -7.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -7.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -8.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -8.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2109   -9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590  -10.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873  -10.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572  -11.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856  -12.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555  -12.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4838  -13.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537  -13.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954  -12.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821  -14.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520  -14.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803  -15.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503  -15.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786  -16.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370  -16.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9485  -16.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768  -17.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8468  -17.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751  -18.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450  -18.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8734  -19.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6433  -20.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7716  -20.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5416  -21.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1832  -20.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9531  -20.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0814  -21.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8514  -22.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9797  -22.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7496  -23.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8780  -24.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6479  -24.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936  -14.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653  -13.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069  -12.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768  -12.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786  -11.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8202  -11.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6919  -10.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335  -10.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052   -9.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8468   -8.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185   -7.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3601   -7.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2583   -8.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167   -8.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450   -9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034  -10.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318  -11.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901  -11.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7185  -12.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4884  -12.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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  2  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  1  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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 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  2  0  0  0  0
 26 28  1  0  0  0  0
 28 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  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  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
 23 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 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  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  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
M  END
> <DATABASE_ID>
CDB001678

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C59H108O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h19,22,26-27,30-31,56H,4-18,20-21,23-25,28-29,32-55H2,1-3H3/b22-19-,30-26-,31-27-

> <INCHI_KEY>
CFMUFHBSMKWTGE-GOXGIUKWSA-N

> <FORMULA>
C59H108O6

> <MOLECULAR_WEIGHT>
913.507

> <EXACT_MASS>
912.814591198

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_POLARIZABILITY>
121.32093237647548

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis[(9Z)-octadec-9-enoyloxy]propan-2-yl (13Z)-icos-13-enoate

> <ALOGPS_LOGP>
10.79

> <JCHEM_LOGP>
21.394932034333337

> <ALOGPS_LOGS>
-8.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
281.4481

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis[(9Z)-octadec-9-enoyloxy]propan-2-yl (13Z)-icos-13-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB001678

> <GENERIC_NAME>
TG(18:1(9Z)/20:1(13Z)/18:1(9Z))

$$$$