Mrv1572004261610292D          

 63 62  0  0  0  0            999 V2000
    0.0592    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0657   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5881    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4612    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3512   -6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3512   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6368   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6368   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9223   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9223   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2078   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4934   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0644   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6355   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2065   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8737    1.0461    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1737   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487    0.4421    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -0.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -0.3829    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171   -1.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4934   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7789   -1.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -1.6204    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  1  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 45  1  0  0  0  0
 52 43  1  0  0  0  0
 52 46  1  0  0  0  0
 53 42  1  0  0  0  0
 54 44  1  0  0  0  0
 55 49  2  0  0  0  0
 55 50  1  0  0  0  0
 55 53  1  0  0  0  0
 55 54  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 38  1  0  0  0  0
 63 41  1  0  0  0  0
M  CHG  2  47   1  50  -1
M  END
> <DATABASE_ID>
CHEM037680

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,38,41,45H,6-13,15,17-19,24-37,39-40,42-44H2,1-5H3/b16-14+,22-20+,23-21+,41-38+

> <INCHI_KEY>
MNYVVMFJSOVVPD-GUJLAVLASA-N

> <FORMULA>
C46H86NO7P

> <MOLECULAR_WEIGHT>
796.168

> <EXACT_MASS>
795.614191111

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
99.43127121617137

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
10.08821804019492

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802405306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862141823363

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
247.15940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(20:2(11Z,14Z)/P-18:1(9Z))

$$$$