Mrv1902 02111921292D          

 27 26  0  0  0  0            999 V2000
   -3.5708    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    0.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    0.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.3945    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9792    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810   -0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -0.3981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -1.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088    0.4269    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9810   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404    1.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  6  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16  9  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 21 20  1  0  0  0  0
 26 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 27  1  0  0  0  0
 19 25  1  0  0  0  0
M  CHG  2  12   1  18  -1
M  END
> <DATABASE_ID>
DB09031

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3

> <INCHI_KEY>
PQLXHQMOHUQAKB-UHFFFAOYSA-N

> <FORMULA>
C21H46NO4P

> <MOLECULAR_WEIGHT>
407.576

> <EXACT_MASS>
407.316445963

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.58768696219128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexadecyl 2-(trimethylazaniumyl)ethyl phosphate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.2508485231949216

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8803148742183158

> <JCHEM_POLAR_SURFACE_AREA>
58.59

> <JCHEM_REFRACTIVITY>
125.51309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
miltex

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09031

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Miltefosine

> <SYNONYMS>
HDPC; hexadecyl 2-(trimethylazaniumyl)ethyl phosphate; Hexadecylphosphocholine; Hexadecylphosphorylcholine; Miltefosin; Miltefosina; Miltéfosine; Miltefosine; Monohexadecylphosphocholine; Monohexadecylphosphorylcholine

> <PRODUCTS>
Impavido

> <INTERNATIONAL_BRANDS>
Miltex

$$$$