Mrv0541 02231217042D          

 34 33  0  0  1  0            999 V2000
   15.3730   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   -8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   -8.8756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.6624   -8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914   -8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059   -9.2881    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   31.3934  -10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2184   -8.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203   -9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493   -9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637   -9.2881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   35.3782   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0762  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2512   -8.5737    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  1  0  0  0  0
  7  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  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  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
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  6  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  CHG  1  31   1
M  END
> <DATABASE_ID>
DB03633

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/p+1/t26-/m1/s1

> <INCHI_KEY>
XKBJVQHMEXMFDZ-AREMUKBSSA-O

> <FORMULA>
C26H57NO6P

> <MOLECULAR_WEIGHT>
510.7076

> <EXACT_MASS>
510.392350073

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.958337941176396e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
63.30768301441453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-(octadecyloxy)propoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.462675402861589

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.680359309358312

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553441415966123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3931778346128447

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
152.84279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03633

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02056

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Lpc-Ether

$$$$