Mrv1572004261619522D          

 65 64  0  0  0  0            999 V2000
   -1.8927    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3993   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6848   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6848   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9703   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9703   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8269   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1124   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3980   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6835   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9690   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2546   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -5.6349    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -5.0309    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -4.2059    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8269   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1124   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -0.9059    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 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  2  0  0  0  0
 28 26  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
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 41 38  2  0  0  0  0
 42 40  1  0  0  0  0
 45 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 39  1  0  0  0  0
 47  3  1  0  0  0  0
 47  4  1  0  0  0  0
 47  5  1  0  0  0  0
 47 40  1  0  0  0  0
 48 46  2  0  0  0  0
 51 41  1  0  0  0  0
 51 43  1  0  0  0  0
 52 42  1  0  0  0  0
 53 44  1  0  0  0  0
 54 45  1  0  0  0  0
 54 46  1  0  0  0  0
 55 49  2  0  0  0  0
 55 50  1  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
 56 14  1  0  0  0  0
 57 16  1  0  0  0  0
 58 20  1  0  0  0  0
 59 21  1  0  0  0  0
 60 22  1  0  0  0  0
 61 23  1  0  0  0  0
 62 25  1  0  0  0  0
 63 27  1  0  0  0  0
 64 38  1  0  0  0  0
 65 41  1  0  0  0  0
M  CHG  2  47   1  50  -1
M  END
> <DATABASE_ID>
CHEM040226

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25,27,38,41,45H,6-13,15,17-19,24,26,28-37,39-40,42-44H2,1-5H3/b16-14+,22-20+,23-21+,27-25+,41-38+

> <INCHI_KEY>
MTMYCMNVROYPNG-VIEZYACJSA-N

> <FORMULA>
C46H84NO7P

> <MOLECULAR_WEIGHT>
794.152

> <EXACT_MASS>
793.598541047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
99.45009745248355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.35

> <JCHEM_LOGP>
9.726296383528254

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075588992

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
248.27600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(P-18:1(9Z)/20:3(8Z,11Z,14Z))

$$$$