Mrv1572004261614072D          

 59 58  0  0  1  0            999 V2000
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   40.3499   -2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3499   -3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.6354   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.6354   -4.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.9210   -5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.2065   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4920   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.7775   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7737   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0631   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4881   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3486   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2026   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6341   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9171   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9197   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2052   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3460   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4907   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7749   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0618   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1098   -3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -6.7322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.4894   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -3.2408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1723   -4.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473   -3.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223   -4.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473   -5.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   31.0618   -5.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184   -6.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
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  9  7  1  0  0  0  0
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 44 59  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038833

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)51-42-44(43-53-54(48,49)52-41-39-46)50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h18,20,37,40,44H,3-17,19,21-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b20-18+,40-37+/t44-/m1/s1

> <INCHI_KEY>
KJRLUDYCGPZRFA-SDFIUTPQSA-N

> <FORMULA>
C45H88NO7P

> <MOLECULAR_WEIGHT>
786.173

> <EXACT_MASS>
785.629841176

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
101.30607256056942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-(docosanoyloxy)-2-[(1E,9E)-octadeca-1,9-dien-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.79

> <JCHEM_LOGP>
14.038317661892139

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688218867348887

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
229.26700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
45

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-(docosanoyloxy)-2-[(1E,9E)-octadeca-1,9-dien-1-yloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:0/P-18:1(9Z))

$$$$