Mrv0541 02231217262D          

 35 34  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
   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  2  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
   31.3934   10.0026    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 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    8.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    7.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    6.8131    0.0000 O   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  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  1  0  0  0
 24 26  2  0  0  0  0
 24 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
 30 31  1  0  0  0  0
 21 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04112

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCCCOC[C@@H](CO[P@](O)(=O)OCCSC)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m0/s1

> <INCHI_KEY>
InChIKey=ZULTVWFLRZJENJ-SANMLTNESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
65.76438817978018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
539.340945667

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H54NO6PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-acetamido-3-(octadecyloxy)propoxy][2-(methylsulfanyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
7.110701437333333

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MASS>
539.749

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.940096519434444

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9184338837222357

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9526413879209387

> <JCHEM_POLAR_SURFACE_AREA>
94.09

> <JCHEM_REFRACTIVITY>
147.13729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-acetamido-3-(octadecyloxy)propoxy(2-(methylsulfanyl)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04112

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-Octadecyl-2-Acetamido-2-Deoxy-Sn-Glycerol-3-Phosphoethylmethyl Sulfide

$$$$