Mrv1572004261611132D          

 61 60  0  0  1  0            999 V2000
   30.2072   -1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7730    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4440    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0151    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3171    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2072   -0.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9216    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9216    0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6361    1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6361    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3506    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3506    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6361    3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6361    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9216    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2072    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4927    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7782    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0637    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3493    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6348    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2059    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4914    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9671    7.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190    5.0013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0624    4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7296    8.4927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.0624    3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901    5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0296    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    7.8888    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.3480    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    7.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046    7.0638    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.9216    2.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.0650    2.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.9216    3.3513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.3506    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335    5.4138    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 24  1  0  0  0  0
 26 19  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
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 41 40  1  0  0  0  0
 44 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 38  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 45  2  0  0  0  0
 49 46  2  0  0  0  0
 52 42  1  0  0  0  0
 52 45  1  0  0  0  0
 53 41  1  0  0  0  0
 54 43  1  0  0  0  0
 44 55  1  6  0  0  0
 55 46  1  0  0  0  0
 56 50  2  0  0  0  0
 56 51  1  0  0  0  0
 56 53  1  0  0  0  0
 56 54  1  0  0  0  0
 57 14  1  0  0  0  0
 58 16  1  0  0  0  0
 59 20  1  0  0  0  0
 60 21  1  0  0  0  0
 44 61  1  6  0  0  0
M  CHG  2  47   1  51  -1
M  END
> <DATABASE_ID>
CHEM037913

> <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)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h14,16,20-21,44H,6-13,15,17-19,22-43H2,1-5H3/b16-14+,21-20+/t44-/m1/s1

> <INCHI_KEY>
GELDYUBWQAQUDT-LRDIFZATSA-N

> <FORMULA>
C46H88NO8P

> <MOLECULAR_WEIGHT>
814.183

> <EXACT_MASS>
813.624755796

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
100.76540979587317

> <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-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
10.057365055861585

> <ALOGPS_LOGS>
-7.64

> <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>
245.70430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

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

$$$$