BGL
  Mrv0541 02231216442D          

 25 25  0  0  0  0            999 V2000
   -2.4337    0.6377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4337    1.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    0.2253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0048    0.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.5996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0048   -1.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337   -1.0122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4337   -1.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -0.5996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1481    0.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626   -1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770   -0.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5676    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    1.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195    0.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136   -0.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -1.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -1.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  6  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 22  1  1  0  0  0
  4 13  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 23  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 24  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 25  1  6  0  0  0
 11 12  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
M  END
> <DATABASE_ID>
DB03152

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-13-12(17)11(16)10(9-15)20-14(13)18/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1

> <INCHI_KEY>
BVHPDIWLWHHJPD-RKQHYHRCSA-N

> <FORMULA>
C14H28O6

> <MOLECULAR_WEIGHT>
292.3685

> <EXACT_MASS>
292.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.905250039898337e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39282697686876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(octyloxy)oxane-2,4,5-triol

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.8127609603333328

> <ALOGPS_LOGS>
-1.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.788478169160266

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.326057034301938

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981079411309678

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
72.9522

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03152

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00687

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
B-2-Octylglucoside

$$$$