Mrv0541 02231217122D          

 30 29  0  0  1  0            999 V2000
    7.9480   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -4.5888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3783   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0013    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   15.3947   -5.7158    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.2197   -4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651   -5.0013    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3796   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0776   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -0.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 10 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  2  14  -1  19   1
M  END
> <DATABASE_ID>
DB03827

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC(=O)OC[C@@H](CC[P@@]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1

> <INCHI_KEY>
InChIKey=BRTDPJPTKQNAET-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.354016483316265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
451.269889215

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H42NO7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-(2-(trimethylazaniumyl)ethyl [(3R)-3,4-bis(hexanoyloxy)butyl]phosphonate)

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.5285738698050788

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MASS>
451.5344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2724901572644067

> <JCHEM_PKA_STRONGEST_BASIC>
-6.741521936087601

> <JCHEM_POLAR_SURFACE_AREA>
101.96000000000001

> <JCHEM_REFRACTIVITY>
126.87809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(2-(trimethylaminio)ethyl (3R)-3,4-bis(hexanoyloxy)butylphosphonate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03827

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3s)-3,4-Di-N-Hexanoyloxybutyl-1-Phosphocholine

$$$$