Mrv1572004261613352D          

 59 58  0  0  1  0            999 V2000
   27.4302  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7157  -12.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012  -11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0012  -10.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868  -10.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2868   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   -6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999   -7.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -9.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565   -9.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -6.7618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8565   -8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842  -10.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717   -6.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -7.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -7.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -7.1743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434   -8.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723   -6.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289   -7.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   -5.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144   -8.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710   -8.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -5.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -7.5868    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
 13 11  1  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
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 20 19  1  0  0  0  0
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 22 21  2  0  0  0  0
 23 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36 33  2  0  0  0  0
 37 35  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 34  1  0  0  0  0
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 46 36  1  0  0  0  0
 40 46  1  1  0  0  0
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 47 41  1  0  0  0  0
 48 37  1  0  0  0  0
 49 39  1  0  0  0  0
 50 44  1  0  0  0  0
 50 45  2  0  0  0  0
 50 48  1  0  0  0  0
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 51 17  1  0  0  0  0
 52 19  1  0  0  0  0
 53 21  1  0  0  0  0
 54 22  1  0  0  0  0
 55 26  1  0  0  0  0
 56 28  1  0  0  0  0
 57 33  1  0  0  0  0
 58 36  1  0  0  0  0
 40 59  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038665

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)47-38-40(39-49-50(44,45)48-37-35-42)46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,33,36,40H,3-16,18,20,23-25,27,29-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b19-17+,22-21+,28-26+,36-33+/t40-/m1/s1

> <INCHI_KEY>
XSAOJHHWYPVZAT-WFRSWKOZSA-N

> <FORMULA>
C41H76NO7P

> <MOLECULAR_WEIGHT>
726.033

> <EXACT_MASS>
725.535940789

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
90.18735019406816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(1E)-hexadec-1-en-1-yloxy]-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.28

> <JCHEM_LOGP>
11.536199688558835

> <ALOGPS_LOGS>
-7.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868821886734743

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
213.09620000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(1E)-hexadec-1-en-1-yloxy]-3-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:3(5Z,8Z,11Z)/P-16:0)

$$$$