Mrv1572004261612512D          

 55 54  0  0  1  0            999 V2000
   27.8361   -7.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9135   -5.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1620   -6.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2369   -5.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3366   -5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5629   -5.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0855   -5.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6378   -4.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7596   -5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9637   -4.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5086   -5.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0386   -3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1827   -5.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3645   -2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9316   -5.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6155   -3.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9415   -2.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1925   -3.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6057   -5.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1176   -3.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3686   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3547   -5.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2937   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0287   -5.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9678   -5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777   -5.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8929   -6.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4518   -6.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1439   -6.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2007   -5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3882   -9.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5666   -9.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0468   -6.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2230   -7.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2979   -6.3850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4699   -6.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8748   -6.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7342  -10.0219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5448   -5.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7999   -7.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5775   -8.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3242   -9.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7209   -6.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2207   -8.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4740   -7.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6238   -5.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3991   -8.3742    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.2147   -4.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7876   -2.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   -3.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0164   -1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7917   -4.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6946   -3.7040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9719   -6.8607    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
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 25 23  1  0  0  0  0
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 33 32  1  0  0  0  0
 36 34  1  0  0  0  0
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 38 31  1  0  0  0  0
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 40 37  2  0  0  0  0
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 48 46  1  0  0  0  0
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 53 21  1  0  0  0  0
 54 22  1  0  0  0  0
 36 55  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038440

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h11,13,17-18,21-22,36H,3-10,12,14-16,19-20,23-35,39H2,1-2H3,(H,42,43)/b13-11+,18-17+,22-21+/t36-/m1/s1

> <INCHI_KEY>
FGSUWGIBFFVIBU-XOUVLLBCSA-N

> <FORMULA>
C38H70NO8P

> <MOLECULAR_WEIGHT>
699.951

> <EXACT_MASS>
699.483905216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
84.39059791518294

> <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-(pentadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.09

> <JCHEM_LOGP>
9.80971905413676

> <ALOGPS_LOGS>
-6.85

> <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>
198.9547000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.89e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:3(6Z,9Z,12Z)/15:0)

$$$$