Mrv1572004261612502D          

 59 58  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
   -0.4638   -6.6809    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
   -0.4638   -5.8559    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
    0.2507   -5.4434    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
    0.2507   -4.6184    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
    0.9651   -4.2059    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
    0.9651   -3.3809    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
    1.6796   -2.9684    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
    1.6796   -2.1434    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
    2.3941   -1.7309    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   -2.1434    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
    9.6197    1.0461    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
   10.4447    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -1.7309    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
    9.2072    1.7605    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
   12.5072    0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822    1.1566    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
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822    0.3316    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.9684    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
    2.3941   -3.3809    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
    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
   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
   10.2533   -1.3184    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  2  0  0  0  0
 15 13  2  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 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
 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
 36 33  2  0  0  0  0
 37 35  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 34  1  0  0  0  0
 42 35  1  0  0  0  0
 43 41  2  0  0  0  0
 46 36  1  0  0  0  0
 40 46  1  1  0  0  0
 47 38  1  0  0  0  0
 47 41  1  0  0  0  0
 48 37  1  0  0  0  0
 49 39  1  0  0  0  0
 50 44  1  0  0  0  0
 50 45  2  0  0  0  0
 50 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 12  1  0  0  0  0
 52 13  1  0  0  0  0
 53 14  1  0  0  0  0
 54 15  1  0  0  0  0
 55 18  1  0  0  0  0
 56 20  1  0  0  0  0
 57 33  1  0  0  0  0
 58 36  1  0  0  0  0
 40 59  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM038436

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18,20,33,36,40H,3-11,16-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12+,15-13+,20-18+,36-33+/t40-/m1/s1

> <INCHI_KEY>
BEMSJAOWFQJOQA-LQKLTGLFSA-N

> <FORMULA>
C41H76NO7P

> <MOLECULAR_WEIGHT>
726.033

> <EXACT_MASS>
725.535940789

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.4633829552857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(1E,11E)-octadeca-1,11-dien-1-yloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.18

> <JCHEM_LOGP>
11.536199688558835

> <ALOGPS_LOGS>
-7.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688218867348887

> <JCHEM_PKA_STRONGEST_BASIC>
9.99992933636245

> <JCHEM_POLAR_SURFACE_AREA>
117.31000000000003

> <JCHEM_REFRACTIVITY>
213.09620000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(1E,11E)-octadeca-1,11-dien-1-yloxy]-3-[(9E,12E)-octadeca-9,12-dienoyloxy]propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
PE(18:2(9Z,12Z)/P-18:1(11Z))

$$$$