Mrv1572004261610382D          

 65 64  0  0  1  0            999 V2000
   32.5716    0.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1105   11.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5716    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2861    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2861    2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0006    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0006    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7150    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0006    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0006    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2861    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5716    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9355    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.8559    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230   10.3342    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.8559    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8230    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    9.7302    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1730    8.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    8.9052    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.2861    4.3677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.4295    3.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.2861    5.1927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.7150    6.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.5716    5.6052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572    7.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    7.2552    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  2  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
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 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
 63 26  1  0  0  0  0
 64 28  1  0  0  0  0
 46 65  1  6  0  0  0
M  CHG  2  49   1  53  -1
M  END
> <DATABASE_ID>
CHEM037726

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H90NO8P/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/h14,16,20,22,26,28,46H,6-13,15,17-19,21,23-25,27,29-45H2,1-5H3/b16-14+,22-20+,28-26+/t46-/m1/s1

> <INCHI_KEY>
NMVCKDUPYAOXCG-IHWDTHGBSA-N

> <FORMULA>
C48H90NO8P

> <MOLECULAR_WEIGHT>
840.221

> <EXACT_MASS>
839.64040586

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
104.06261856348938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
10.584580729194917

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309193598

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
256.02290000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-2-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

> <NAME>
PC(20:3(8Z,11Z,14Z)/20:0)

$$$$