GLE
  Mrv0541 02241213412D          

 27 26  0  0  0  0            999 V2000
    1.8362    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    0.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    0.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5507   -0.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    0.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230   -0.3198    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211    0.8072    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961   -0.6218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -1.1448    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.6777   -0.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -1.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -2.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -1.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0230    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 27  1  6  0  0  0
 12  4  1  6  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  1  0  0  0
 12 16  1  0  0  0  0
 15 16  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07836

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](COCCCCCCCCCC)(COCC(F)(F)F)O[P@](O)(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H32F3O6P/c1-3-4-5-6-7-8-9-10-11-23-12-15(25-26(20,21)22-2)13-24-14-16(17,18)19/h15H,3-14H2,1-2H3,(H,20,21)/t15-/m0/s1

> <INCHI_KEY>
YBCDZAGHRGXDRX-HNNXBMFYSA-N

> <FORMULA>
C16H32F3O6P

> <MOLECULAR_WEIGHT>
408.3907

> <EXACT_MASS>
408.188859883

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999921020255236

> <JCHEM_AVERAGE_POLARIZABILITY>
40.76406599132346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2S)-1-(decyloxy)-3-(2,2,2-trifluoroethoxy)propan-2-yl]oxy}(methoxy)phosphinic acid

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.648040917666666

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8975190783549751

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8710495574873574

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
92.3034

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07836

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL

$$$$