Mrv1572004261614372D          

 62 61  0  0  1  0            999 V2000
   23.0796    1.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5010    3.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1545    2.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9035    2.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241    3.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5775    2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3265    2.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3471    3.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4014    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0961    4.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1504    3.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7702    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2253    4.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5512    5.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6261    6.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9520    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2030    6.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5290    6.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7800    6.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7051    5.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5191    3.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9561    5.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8812    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1932    3.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5553    3.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9422    3.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4804    2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6162    3.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7314    2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3652    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0574    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0393    3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6979    6.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5195    6.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8854    2.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2862    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2113    3.3787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3084    2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7882    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3520    7.1453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2335    1.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8631    4.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5086    5.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7619    6.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6343    3.2490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8654    5.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6121    4.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4623    3.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6870    5.4976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.9784    3.6814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5026    1.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.7273    4.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8244    3.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.8022    4.8490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3751    6.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1281    5.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.6039    7.4435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3792    4.9787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2821    5.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9603    3.7247    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
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 15 13  1  0  0  0  0
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 19 18  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
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 26 23  1  0  0  0  0
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 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
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 36 35  1  0  0  0  0
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 48 36  1  0  0  0  0
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 51 46  2  0  0  0  0
 51 48  1  0  0  0  0
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 55 13  1  0  0  0  0
 56 16  1  0  0  0  0
 57 17  1  0  0  0  0
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 60 22  1  0  0  0  0
 61 24  1  0  0  0  0
 39 62  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM038964

> <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])CCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22,24,39H,3-4,6,8-10,12,14-15,18,21,23,25-38,42H2,1-2H3,(H,45,46)/b7-5+,13-11+,17-16+,20-19+,24-22+/t39-/m1/s1

> <INCHI_KEY>
ONRKLEVEKHDYLB-ZBMXPKDESA-N

> <FORMULA>
C41H72NO8P

> <MOLECULAR_WEIGHT>
738.0

> <EXACT_MASS>
737.49955528

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
86.90571010051605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(tetradecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.35

> <JCHEM_LOGP>
10.41958173580342

> <ALOGPS_LOGS>
-6.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581997

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
214.99090000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyloxy]-2-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(22:5(7Z,10Z,13Z,16Z,19Z)/14:0)

$$$$