Mrv1572004261611122D          

 59 58  0  0  1  0            999 V2000
   27.5407   -1.9007    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
   15.7776    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506    8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5407   -1.0757    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
   28.2552   -0.6632    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
   28.2552    0.1618    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
   28.9697    0.5743    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
   28.9697    1.3993    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
   29.6841    1.8118    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
   29.6841    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9697    3.0493    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
   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
   15.4756    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006    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
   15.0631    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
   18.3631    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
   16.7131    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
   28.2552    1.8118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.3986    1.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.2552    2.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6841    4.2868    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 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  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 24  1  0  0  0  0
 26 17  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  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
 39 38  1  0  0  0  0
 42 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 36  1  0  0  0  0
 44 37  1  0  0  0  0
 45  3  1  0  0  0  0
 45  4  1  0  0  0  0
 45  5  1  0  0  0  0
 45 38  1  0  0  0  0
 46 43  2  0  0  0  0
 47 44  2  0  0  0  0
 50 40  1  0  0  0  0
 50 43  1  0  0  0  0
 51 39  1  0  0  0  0
 52 41  1  0  0  0  0
 42 53  1  6  0  0  0
 53 44  1  0  0  0  0
 54 48  2  0  0  0  0
 54 49  1  0  0  0  0
 54 51  1  0  0  0  0
 54 52  1  0  0  0  0
 55 14  1  0  0  0  0
 56 16  1  0  0  0  0
 57 19  1  0  0  0  0
 58 20  1  0  0  0  0
 42 59  1  6  0  0  0
M  CHG  2  45   1  49  -1
M  END
> <DATABASE_ID>
CHEM037910

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h14,16,19-20,42H,6-13,15,17-18,21-41H2,1-5H3/b16-14+,20-19+/t42-/m1/s1

> <INCHI_KEY>
POKOLAWNECNRHW-QOYSLYRTSA-N

> <FORMULA>
C44H84NO8P

> <MOLECULAR_WEIGHT>
786.129

> <EXACT_MASS>
785.593455667

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
96.52148377540426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(13E,16E)-docosa-13,16-dienoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
9.168227725861586

> <ALOGPS_LOGS>
-7.58

> <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>
236.50230000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(13E,16E)-docosa-13,16-dienoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(22:2(13Z,16Z)/14:0)

$$$$