Mrv1572004261614122D          

 62 61  0  0  1  0            999 V2000
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   12.4855    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4933    1.7822    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
   41.7788    2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   41.7788    3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.6354    5.9072    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
   20.3447    7.1447    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
   21.0592    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7775    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
   26.0605    7.1447    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
   26.1414    9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9664    9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184    7.1447    0.0000 C   0  0  2  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
   27.4894    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   10.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0618    5.9072    0.0000 O   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
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   28.2039   10.0322    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
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   40.3499    7.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47 62  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM038854

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C49H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,47H,3-16,18,20-46,50H2,1-2H3,(H,53,54)/b19-17+/t47-/m1/s1

> <INCHI_KEY>
JBPBKZXLCCULDZ-UQPADHFNSA-N

> <FORMULA>
C49H96NO8P

> <MOLECULAR_WEIGHT>
858.28

> <EXACT_MASS>
857.687356053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
109.42375810918425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(13E)-docos-13-enoyloxy]-2-(docosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.78

> <JCHEM_LOGP>
15.423817682470087

> <ALOGPS_LOGS>
-7.38

> <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>
247.33250000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(13E)-docos-13-enoyloxy]-2-(docosanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:1(13Z)/22:0)

$$$$