Mrv1572004261612502D          

 56 55  0  0  1  0            999 V2000
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    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3815   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6671   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9526   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3802   -3.2704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5237   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -6.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8408   -5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -4.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -5.3329    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9539   -5.7454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3828   -4.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3815   -4.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8105   -2.8579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  1  0  0  0  0
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 35 56  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038439

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCC\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C37H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h10-13,16-17,20-21,35H,3-9,14-15,18-19,22-34,38H2,1-2H3,(H,41,42)/b12-10+,13-11+,17-16+,21-20+/t35-/m1/s1

> <INCHI_KEY>
CSZFNWBJXZUOJL-UYFHPFQXSA-N

> <FORMULA>
C37H66NO8P

> <MOLECULAR_WEIGHT>
683.908

> <EXACT_MASS>
683.452605087

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.02426533839372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
9.003228732470086

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313658197

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
195.4703000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:3(6Z,9Z,12Z)/14:1(9Z))

$$$$