Mrv1572004261613192D          

 64 63  0  0  1  0            999 V2000
  -15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    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
    1.1487    8.4118    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
    1.8631    7.9993    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
    2.5776    8.4118    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
    3.2921    7.9993    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
    4.0065    8.4118    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
    4.7210    7.9993    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
    5.4355    8.4118    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
    6.1499    7.9993    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
    6.1499    7.1743    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
    6.8644    6.7618    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
    6.8644    5.9368    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
    6.1499    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    8.1908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    7.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    6.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    5.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    6.7618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5684    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    8.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8539    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    6.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    5.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    3.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    5.1118    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
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  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  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 40 39  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 37  1  0  0  0  0
 45 38  1  0  0  0  0
 46 39  1  0  0  0  0
 47 44  2  0  0  0  0
 48 45  2  0  0  0  0
 51 41  1  0  0  0  0
 51 44  1  0  0  0  0
 52 40  1  0  0  0  0
 53 42  1  0  0  0  0
 43 54  1  1  0  0  0
 54 45  1  0  0  0  0
 55 49  1  0  0  0  0
 55 50  2  0  0  0  0
 55 52  1  0  0  0  0
 55 53  1  0  0  0  0
 56 17  1  0  0  0  0
 57 18  1  0  0  0  0
 58 19  1  0  0  0  0
 59 20  1  0  0  0  0
 60 24  1  0  0  0  0
 61 26  1  0  0  0  0
 62 30  1  0  0  0  0
 63 32  1  0  0  0  0
 43 64  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038585

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,24,26,30,32,43H,3-16,21-23,25,27-29,31,33-42,46H2,1-2H3,(H,49,50)/b19-17+,20-18+,26-24+,32-30+/t43-/m1/s1

> <INCHI_KEY>
FEPPCXIJSFVQDL-CZBTYKOBSA-N

> <FORMULA>
C45H82NO8P

> <MOLECULAR_WEIGHT>
796.124

> <EXACT_MASS>
795.577805602

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.90655922966397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(11E)-icos-11-enoyloxy]-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.37

> <JCHEM_LOGP>
12.55977805247009

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.868800313657987

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
232.2783000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(11E)-icos-11-enoyloxy]-2-[(5E,8E,11E)-icosa-5,8,11-trienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:1(11Z)/20:3(5Z,8Z,11Z))

$$$$