Mrv1572004261614452D          

 68 67  0  0  1  0            999 V2000
   29.9052    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3341    0.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0486    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0486    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7631    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7631    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0486    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0486    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3341    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907    4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    9.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565    8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    9.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5065    8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    8.1908    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052    0.7658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.3341   -0.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.3341    2.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.4775    2.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.3341    3.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.7631    4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.6197    3.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.9052    5.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    4.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907    6.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    4.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    6.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    6.5408    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  2  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
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
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 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  1  0  0  0  0
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 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
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 32 30  1  0  0  0  0
 33 31  2  0  0  0  0
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 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 40 39  1  0  0  0  0
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 43 42  1  0  0  0  0
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 47 44  2  0  0  0  0
 48 45  2  0  0  0  0
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 51 44  1  0  0  0  0
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 53 42  1  0  0  0  0
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 55 53  1  0  0  0  0
 56  5  1  0  0  0  0
 57  7  1  0  0  0  0
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 61 19  1  0  0  0  0
 62 21  1  0  0  0  0
 63 22  1  0  0  0  0
 64 25  1  0  0  0  0
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 66 31  1  0  0  0  0
 67 33  1  0  0  0  0
 43 68  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM039002

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CC)=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,31,33,43H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32,34-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11+,19-17+,22-21+,27-25+,33-31+/t43-/m1/s1

> <INCHI_KEY>
BCQUMXPGAAJTET-JOLJWMGBSA-N

> <FORMULA>
C45H78NO8P

> <MOLECULAR_WEIGHT>
792.092

> <EXACT_MASS>
791.546505474

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.69334488904178

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.04

> <JCHEM_LOGP>
11.835934739136755

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136539155

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
234.51150000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0)

$$$$