Mrv1572004261619512D          

 61 60  0  0  1  0            999 V2000
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   -5.2737    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8737   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4447   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7302    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1579    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.9204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4447    1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM040219

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,33,36,40H,3-11,13,15-16,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12+,19-17+,20-18+,26-24+,36-33+/t40-/m1/s1

> <INCHI_KEY>
SPQOYUSSQMRMLS-XDNIJKBHSA-N

> <FORMULA>
C41H74NO7P

> <MOLECULAR_WEIGHT>
724.017

> <EXACT_MASS>
723.520290725

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.96640136885324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.04

> <JCHEM_LOGP>
11.174278033449923

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890409576

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
214.21280000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

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

$$$$