Mrv1572004261619452D          

 63 62  0  0  1  0            999 V2000
    8.8243    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3993    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3993    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6848    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6848   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9703   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9703   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8269   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1124   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3980   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6835   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9690   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2546   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -5.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -4.2059    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.8066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1112   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -2.5559    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  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  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  1  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  2  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  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  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
 38 35  2  0  0  0  0
 39 37  1  0  0  0  0
 42 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 36  1  0  0  0  0
 44 37  1  0  0  0  0
 45 43  2  0  0  0  0
 48 38  1  0  0  0  0
 48 40  1  0  0  0  0
 49 39  1  0  0  0  0
 50 41  1  0  0  0  0
 42 51  1  1  0  0  0
 51 43  1  0  0  0  0
 52 46  1  0  0  0  0
 52 47  2  0  0  0  0
 52 49  1  0  0  0  0
 52 50  1  0  0  0  0
 53 11  1  0  0  0  0
 54 13  1  0  0  0  0
 55 14  1  0  0  0  0
 56 16  1  0  0  0  0
 57 17  1  0  0  0  0
 58 19  1  0  0  0  0
 59 22  1  0  0  0  0
 60 24  1  0  0  0  0
 61 35  1  0  0  0  0
 62 38  1  0  0  0  0
 42 63  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM040198

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22,24,35,38,42H,3-10,12,15,18,20-21,23,25-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11+,16-14+,19-17+,24-22+,38-35+/t42-/m1/s1

> <INCHI_KEY>
MKPCPKZFAQUSTO-DDKOLVQWSA-N

> <FORMULA>
C43H78NO7P

> <MOLECULAR_WEIGHT>
752.071

> <EXACT_MASS>
751.551590854

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.05009692987986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(1E,11E)-octadeca-1,11-dien-1-yloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.32

> <JCHEM_LOGP>
12.063415363449911

> <ALOGPS_LOGS>
-7.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688005890409598

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362282

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
223.41480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(8E,11E,14E)-icosa-8,11,14-trienoyloxy]-3-[(1E,11E)-octadeca-1,11-dien-1-yloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(P-18:1(11Z)/20:3(8Z,11Z,14Z))

$$$$