Mrv1718004171811062D          

 21 21  0  0  0  0            999 V2000
    2.5006    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2151    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9295    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9295   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2151   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2151   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  1  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  6  0  0  0
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  4 19  1  6  0  0  0
  5  6  1  1  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  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
M  END
> <DATABASE_ID>
DB02451

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O6/c1-2-3-4-5-6-7-8-9-20-15-14(19)13(18)12(17)11(10-16)21-15/h11-19H,2-10H2,1H3/t11-,12-,13+,14-,15-/m1/s1

> <INCHI_KEY>
QFAPUKLCALRPLH-UXXRCYHCSA-N

> <FORMULA>
C15H30O6

> <MOLECULAR_WEIGHT>
306.3951

> <EXACT_MASS>
306.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
35.42051878359166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.2573296253333335

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200256715324073

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210987486903665

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834105517934

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
77.5532

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.64e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02451

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00730

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
B-nonylglucoside

$$$$