Mrv1572004261613342D          

 64 63  0  0  1  0            999 V2000
   12.4855   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473   -3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9145   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0618   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6289   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7762   -3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3434   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4907   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0579   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2052   -3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7724   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9197   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4868   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6341   -3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2013   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3486   -3.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9158   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3486   -4.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6302   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3447   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0631   -4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0631   -5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7737   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3486   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4881   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3486   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2026   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6341   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9171   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9197   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6315   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2052   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3460   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4907   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0605   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7762   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2664   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4414   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9184   -7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.0618   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6789  -10.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0618   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789   -9.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039  -10.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3473   -7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0289   -9.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -6.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2039   -9.2072    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   36.0631   -3.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.6341   -4.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.7775   -5.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.6341   -5.4947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.6341   -7.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.9197   -5.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.6328   -7.5572    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  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  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  2  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  1  0  0  0  0
 33 31  2  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
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 42 41  1  0  0  0  0
 45 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 39  1  0  0  0  0
 47 40  1  0  0  0  0
 48 41  1  0  0  0  0
 49 46  2  0  0  0  0
 50 47  2  0  0  0  0
 53 43  1  0  0  0  0
 53 46  1  0  0  0  0
 54 42  1  0  0  0  0
 55 44  1  0  0  0  0
 45 56  1  1  0  0  0
 56 47  1  0  0  0  0
 57 51  1  0  0  0  0
 57 52  2  0  0  0  0
 57 54  1  0  0  0  0
 57 55  1  0  0  0  0
 58 18  1  0  0  0  0
 59 20  1  0  0  0  0
 60 25  1  0  0  0  0
 61 27  1  0  0  0  0
 62 31  1  0  0  0  0
 63 33  1  0  0  0  0
 45 64  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038656

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h18,20,25,27,31,33,45H,3-17,19,21-24,26,28-30,32,34-44,48H2,1-2H3,(H,51,52)/b20-18+,27-25+,33-31+/t45-/m1/s1

> <INCHI_KEY>
MSVCILSOLLUAMO-MGNAALBCSA-N

> <FORMULA>
C47H88NO8P

> <MOLECULAR_WEIGHT>
826.194

> <EXACT_MASS>
825.624755796

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
103.24755953914075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.69

> <JCHEM_LOGP>
13.810837039136754

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136580535

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
240.36370000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(20:3(5Z,8Z,11Z)/22:0)

$$$$