DLG
  Mrv0541 02231217102D          

 21 21  0  0  0  0            999 V2000
   -0.9820    0.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9820   -0.6923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6965   -1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -0.6923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4110    0.1327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1254    0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675    0.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2675   -1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965    0.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    1.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    0.0313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070   -0.5909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -1.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -0.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  1  0  0  0
  1 10  1  0  0  0  0
  1 18  1  6  0  0  0
  2  3  1  0  0  0  0
  2  8  1  6  0  0  0
  2 19  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  1  0  0  0
  4 20  1  6  0  0  0
  5  6  1  1  0  0  0
  5 10  1  0  0  0  0
  5 21  1  6  0  0  0
  6 11  1  0  0  0  0
  7 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
M  END
> <DATABASE_ID>
DB03772

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)C[C@@]([H])(O)[C@]([H])(OCCCCCC)O[C@]1([H])CO

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
TXGXIVBQPNUSRY-DDHJBXDOSA-N

> <FORMULA>
C12H24O5

> <MOLECULAR_WEIGHT>
248.316

> <EXACT_MASS>
248.162373878

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.836419520542542e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
27.88927929915116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,5R,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.6139183113333337

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.081192381822335

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.231920542766318

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978950975202011

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
62.653099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03772

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01217

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,5-Diol

$$$$