Mrv1652310211601052D          

 45 44  0  0  0  0            999 V2000
    0.5532   17.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   17.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   17.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   17.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   18.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   17.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141   18.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2553   17.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9396   18.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809   17.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3651   18.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1064   17.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7906   18.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5319   18.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2162   18.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592   19.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9574   18.1910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6417   18.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3830   18.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4400   17.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1813   17.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2383   16.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9796   15.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5540   15.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0672   18.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8085   18.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8655   17.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4927   18.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2340   18.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9183   18.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6595   18.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3438   19.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0851   18.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1421   17.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4578   17.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5149   16.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2561   16.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3132   15.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0544   15.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7387   15.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4800   15.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1642   15.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9055   15.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5897   15.6890    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  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 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  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  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
M  END
> <DATABASE_ID>
DB12592

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COC(C)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H70O6/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-39(42)45-37(34-43-36(3)40)35-44-38(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,37H,4-11,13,15-17,20-35H2,1-3H3/b14-12-,19-18-

> <INCHI_KEY>
GAKUNXBDVGLOFS-DUZKARGPSA-N

> <FORMULA>
C39H70O6

> <MOLECULAR_WEIGHT>
634.983

> <EXACT_MASS>
634.517239974

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
81.61687290300922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(acetyloxy)-3-(hexadecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.06

> <JCHEM_LOGP>
12.609513209

> <ALOGPS_LOGS>
-7.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.552369988999939

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
188.2856

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.03e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(acetyloxy)-3-(hexadecanoyloxy)propan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12592

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Mosedipimod

> <SYNONYMS>
1-Palmitoyl-2-linoleoyl-3-acetyl-rac-glycerol; Mosedipimod

$$$$