Mrv1572004261610222D          

 58 57  0  0  1  0            999 V2000
   31.8275   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1131   -7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1131   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3986   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3986   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6841   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3934   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6841   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9697   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2552   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5407   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8262   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1118   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3973   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6828   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2513   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2539   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9658   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5394   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3947   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6006   -7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3960   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -7.7783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.3960   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237   -5.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -7.1743    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.6815   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3631   -6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5381   -6.3493    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.9697   -5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.3986   -3.8743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.2552   -5.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5407   -3.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671   -4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 38 37  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 35  1  0  0  0  0
 43 36  1  0  0  0  0
 44  3  1  0  0  0  0
 44  4  1  0  0  0  0
 44  5  1  0  0  0  0
 44 37  1  0  0  0  0
 45 42  2  0  0  0  0
 46 43  2  0  0  0  0
 49 39  1  0  0  0  0
 49 42  1  0  0  0  0
 50 38  1  0  0  0  0
 51 40  1  0  0  0  0
 41 52  1  1  0  0  0
 52 43  1  0  0  0  0
 53 47  2  0  0  0  0
 53 48  1  0  0  0  0
 53 50  1  0  0  0  0
 53 51  1  0  0  0  0
 54 14  1  0  0  0  0
 55 16  1  0  0  0  0
 56 20  1  0  0  0  0
 57 21  1  0  0  0  0
 41 58  1  1  0  0  0
M  CHG  2  44   1  48  -1
M  END
> <DATABASE_ID>
CHEM037650

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-25-19-17-15-13-11-9-7-2/h14,16,20-21,41H,6-13,15,17-19,22-40H2,1-5H3/b16-14+,21-20+/t41-/m1/s1

> <INCHI_KEY>
LNGBVAOHJZCRIL-AEAPRDCWSA-N

> <FORMULA>
C43H82NO8P

> <MOLECULAR_WEIGHT>
772.102

> <EXACT_MASS>
771.577805602

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
95.23203356157435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(11E,14E)-icosa-11,14-dienoyloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
8.723659060861587

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
231.90130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(11E,14E)-icosa-11,14-dienoyloxy]-2-(pentadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(20:2(11Z,14Z)/15:0)

$$$$