Mrv1572004261613242D          

 60 59  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
   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  0  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  0  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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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  9  7  1  0  0  0  0
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 59 19  1  0  0  0  0
 43 60  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM038615

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCC)=C(\[H])C\C([H])=C(/[H])CCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,43H,3-10,12,14-16,18,20-42,46H2,1-2H3,(H,49,50)/b13-11+,19-17+/t43-/m1/s1

> <INCHI_KEY>
LZGKJVBQJZESKW-XSVUYRSASA-N

> <FORMULA>
C45H86NO8P

> <MOLECULAR_WEIGHT>
800.156

> <EXACT_MASS>
799.609105731

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
99.11775297844527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(11E,14E)-icosa-11,14-dienoyloxy]-2-(icosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.44

> <JCHEM_LOGP>
13.283621365803421

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
230.04510000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(11E,14E)-icosa-11,14-dienoyloxy]-2-(icosanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

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

$$$$