Mrv2304 09112320152D          

 52 51  0  0  1  0            999 V2000
   14.1355   -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
   15.5645   -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
   16.9934   -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
   18.4224   -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
   19.8513   -8.9862    0.0000 C   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
   21.2802   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9947   -8.5737    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 C   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
   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 O   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  2  0  0  0  0  0  0  0  0  0
   28.4249   -9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394  -10.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394  -11.0487    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.9644  -11.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3144  -11.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394  -11.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249  -12.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249  -13.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7105  -13.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394   -8.5737    0.0000 O   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
   29.8539   -9.8112    0.0000 O   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
   34.1407   -6.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262   -6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262   -5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7118   -4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9973   -5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2828   -4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684   -5.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5684   -6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539   -6.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8539   -7.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1394   -7.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4249   -7.3362    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  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
 21 20  1  0  0  0  0
 21 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
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 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  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 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
M  END
> <DATABASE_ID>
DB18093

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCCCOC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,24-22-,30-28-/t42-/m1/s1

> <INCHI_KEY>
LRBBGQHIVCMVRY-PQNGYSQDSA-N

> <FORMULA>
C43H80NO7P

> <MOLECULAR_WEIGHT>
754.087

> <EXACT_MASS>
753.567240918

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9863019210972142

> <JCHEM_AVERAGE_POLARIZABILITY>
93.58047811700791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecyloxy)propoxy]phosphinic acid

> <JCHEM_LOGP>
12.051436318211847

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868803841831572

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362309

> <JCHEM_POLAR_SURFACE_AREA>
117.31

> <JCHEM_REFRACTIVITY>
223.3217

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18093

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
KIT-13

> <SYNONYMS>
1-o-octadecyl-2-arachidonoyl-sn-glycerol-3-phosphoethanolamine

$$$$