Mrv1572004221604552D          

 36 35  0  0  1  0            999 V2000
  -10.9866   -5.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360   -7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5330   -8.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411   -7.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0677   -6.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5635   -6.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8895   -6.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1405   -6.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4664   -6.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7174   -6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434   -6.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2944   -6.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -6.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714   -6.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1973   -7.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483   -6.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -7.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -6.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512   -7.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3978   -6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4381   -8.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -7.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640   -7.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949   -7.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179   -7.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2438   -7.2518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1870   -8.1167    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8653   -8.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8166   -7.1831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3187   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -7.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150   -8.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -7.3816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -7.8572    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -8.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 22  1  0  0  0  0
 31  5  1  0  0  0  0
 27 31  1  6  0  0  0
 32 23  1  0  0  0  0
 32 25  1  0  0  0  0
 33 24  1  0  0  0  0
 34 26  1  0  0  0  0
 35 29  2  0  0  0  0
 35 30  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 27 36  1  6  0  0  0
M  CHG  2  28   1  30  -1
M  END
> <DATABASE_ID>
CHEM018535

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](COCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3/t27-/m1/s1

> <INCHI_KEY>
MHFRGQHAERHWKZ-HHHXNRCGSA-N

> <FORMULA>
C27H58NO6P

> <MOLECULAR_WEIGHT>
523.736

> <EXACT_MASS>
523.40017559

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.41517790447752

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-methoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.1058019065282556

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8552582524511965

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8471927890547977

> <JCHEM_POLAR_SURFACE_AREA>
77.05000000000001

> <JCHEM_REFRACTIVITY>
156.4723

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-methoxy-3-(octadecyloxy)propyl 2-(trimethylammonio)ethyl phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Edelfosine

> <CAS>
70641-51-9

$$$$