Mrv1572004261612062D          

 54 53  0  0  1  0            999 V2000
   11.6743   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5309    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6730    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9585    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9007    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178    7.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    6.0474    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3309    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8164    2.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    2.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    4.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    4.3974    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  2  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 14  1  0  0  0  0
 20 18  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 31  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39 36  2  0  0  0  0
 40 37  2  0  0  0  0
 43 33  1  0  0  0  0
 43 36  1  0  0  0  0
 44 32  1  0  0  0  0
 45 34  1  0  0  0  0
 35 46  1  1  0  0  0
 46 37  1  0  0  0  0
 47 41  1  0  0  0  0
 47 42  2  0  0  0  0
 47 44  1  0  0  0  0
 47 45  1  0  0  0  0
 48 10  1  0  0  0  0
 49 11  1  0  0  0  0
 50 12  1  0  0  0  0
 51 13  1  0  0  0  0
 52 16  1  0  0  0  0
 53 17  1  0  0  0  0
 35 54  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038182

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H68NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h10-13,16-17,35H,3-9,14-15,18-34,38H2,1-2H3,(H,41,42)/b12-10+,13-11+,17-16+/t35-/m1/s1

> <INCHI_KEY>
XDSMOXQHORVVGK-IPDALQNWSA-N

> <FORMULA>
C37H68NO8P

> <MOLECULAR_WEIGHT>
685.924

> <EXACT_MASS>
685.468255152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
81.3502922542468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-[(9E)-tetradec-9-enoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
9.365150389136758

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
194.3537000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(9E,12E)-octadeca-9,12-dienoyloxy]-3-[(9E)-tetradec-9-enoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(14:1(9Z)/18:2(9Z,12Z))

$$$$