B7G
  Mrv0541 02231216522D          

 24 24  0  0  0  0            999 V2000
   -2.0817    0.9699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3673    0.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673   -0.2676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0817   -0.6801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7962   -0.2676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7962    0.5574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0817    1.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0617   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762   -0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051   -0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -1.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107    0.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    2.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    1.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    0.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760   -0.9721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962   -0.8515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    1.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  1 20  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 21  1  6  0  0  0
  4  5  1  0  0  0  0
  4 15  1  6  0  0  0
  4 22  1  1  0  0  0
  5  6  1  0  0  0  0
  5 16  1  1  0  0  0
  5 23  1  6  0  0  0
  6 17  1  6  0  0  0
  6 24  1  1  0  0  0
  7 18  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 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03338

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1

> <INCHI_KEY>
InChIKey=NIDYWHLDTIVRJT-UJPOAAIJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.00495399962373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
278.172938564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H26O6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.36819229533333375

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MASS>
278.3419

> <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>
68.35119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03338

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heptyl-Beta-D-Glucopyranoside

$$$$