Mrv1572004261619072D          

 61 60  0  0  0  0            999 V2000
    1.2967    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4453    5.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592   -7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4453    4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7309    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7309    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0164    2.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0164    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3019    1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3019    0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5874    0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5874   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8730   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8730   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1585   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1585   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4440   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7296   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1092   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5862   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -7.0638    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.1572   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -6.4599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.0151   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -5.6349    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -1.9224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -3.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5836   -4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4440   -4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296   -2.3349    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 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 21  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 22  1  0  0  0  0
 60 38  1  0  0  0  0
 61 41  1  0  0  0  0
M  CHG  2  47   1  50  -1
M  END
> <DATABASE_ID>
CHEM040033

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h14,16,20,22,38,41,45H,6-13,15,17-19,21,23-37,39-40,42-44H2,1-5H3/b16-14+,22-20+,41-38+

> <INCHI_KEY>
JTGWLDIBNOVBAO-BEARRNFSSA-N

> <FORMULA>
C46H88NO7P

> <MOLECULAR_WEIGHT>
798.184

> <EXACT_MASS>
797.629841176

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
100.5586289530449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-({2-[(13E,16E)-docosa-13,16-dienoyloxy]-3-[(1E)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
10.450139696861589

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
246.04280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({2-[(13E,16E)-docosa-13,16-dienoyloxy]-3-[(1E)-hexadec-1-en-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(P-16:0/22:2(13Z,16Z))

$$$$