Mrv1572004261619492D          

 53 52  0  0  1  0            999 V2000
   24.5427   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8282   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1137   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3993   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6848   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7309    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
    3.1086   -2.1434    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   -1.7309    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
   18.8269   -2.1434    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
   17.3980   -2.1434    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
    2.3941   -0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8269   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1124   -0.9059    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  2  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 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  1  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  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
 32 29  2  0  0  0  0
 33 31  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39 37  2  0  0  0  0
 42 32  1  0  0  0  0
 42 34  1  0  0  0  0
 43 33  1  0  0  0  0
 44 35  1  0  0  0  0
 36 45  1  1  0  0  0
 45 37  1  0  0  0  0
 46 40  1  0  0  0  0
 46 41  2  0  0  0  0
 46 43  1  0  0  0  0
 46 44  1  0  0  0  0
 47 10  1  0  0  0  0
 48 12  1  0  0  0  0
 49 16  1  0  0  0  0
 50 17  1  0  0  0  0
 51 29  1  0  0  0  0
 52 32  1  0  0  0  0
 36 53  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM040211

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H70NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-32-42-34-36(35-44-46(40,41)43-33-31-38)45-37(39)30-28-26-24-22-20-14-12-10-8-6-4-2/h10,12,16-17,29,32,36H,3-9,11,13-15,18-28,30-31,33-35,38H2,1-2H3,(H,40,41)/b12-10+,17-16+,32-29+/t36-/m1/s1

> <INCHI_KEY>
WJIJUTTUZSJYQW-JOYQIFEFSA-N

> <FORMULA>
C37H70NO7P

> <MOLECULAR_WEIGHT>
671.941

> <EXACT_MASS>
671.488990596

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.89641613782348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-2-[(9E)-tetradec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.57

> <JCHEM_LOGP>
10.119846686783257

> <ALOGPS_LOGS>
-6.73

> <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>
193.57560000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(1E,9E)-octadeca-1,9-dien-1-yloxy]-2-[(9E)-tetradec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(P-18:1(9Z)/14:1(9Z))

$$$$