Mrv1572004261610242D          

 63 62  0  0  1  0            999 V2000
   34.1111    0.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2480    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7769   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3480    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6499   10.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1111    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8256    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8256    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1059    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8204    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2545    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5349    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2545    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2493    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9638    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5400    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6783    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8256    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3927    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1111    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3966    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6822    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5362    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9677    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2506    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2532    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5387    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6796    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8243    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3940    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1098    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1085    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999    9.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9664    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2519    6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.3953    6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    9.9217    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.3953    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230    7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3624    8.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374    9.3177    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   27.6809    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    8.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374    6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374    8.4927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   34.8256    3.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.9690    3.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.8256    4.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.2545    6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.9664    6.8427    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  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  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
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
 43 42  1  0  0  0  0
 46 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 40  1  0  0  0  0
 48 41  1  0  0  0  0
 49  3  1  0  0  0  0
 49  4  1  0  0  0  0
 49  5  1  0  0  0  0
 49 42  1  0  0  0  0
 50 47  2  0  0  0  0
 51 48  2  0  0  0  0
 54 44  1  0  0  0  0
 54 47  1  0  0  0  0
 55 43  1  0  0  0  0
 56 45  1  0  0  0  0
 46 57  1  6  0  0  0
 57 48  1  0  0  0  0
 58 52  2  0  0  0  0
 58 53  1  0  0  0  0
 58 55  1  0  0  0  0
 58 56  1  0  0  0  0
 59 14  1  0  0  0  0
 60 16  1  0  0  0  0
 61 20  1  0  0  0  0
 62 22  1  0  0  0  0
 46 63  1  6  0  0  0
M  CHG  2  49   1  53  -1
M  END
> <DATABASE_ID>
CHEM037660

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,46H,6-13,15,17-19,21,23-45H2,1-5H3/b16-14+,22-20+/t46-/m1/s1

> <INCHI_KEY>
BVDPROLNIRIVET-PLTZEFDXSA-N

> <FORMULA>
C48H92NO8P

> <MOLECULAR_WEIGHT>
842.237

> <EXACT_MASS>
841.656055924

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
105.36586150926135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(11E,14E)-icosa-11,14-dienoyloxy]-2-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
10.946502385861589

> <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>
254.90630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(11E,14E)-icosa-11,14-dienoyloxy]-2-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(20:2(11Z,14Z)/20:0)

$$$$