Mrv0541 05041405502D          

 26 28  0  0  1  0            999 V2000
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    0.8448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    0.9428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -1.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  1  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  5  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  1  0  0  0
 12 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 13  1  0  0  0  0
  9 22  1  6  0  0  0
 10 23  1  1  0  0  0
 11 24  1  6  0  0  0
 12 25  1  1  0  0  0
 13 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03133

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=NC3=C(N2)C=C(C)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c1-6-2-3-7-8(4-6)16-14(15-7)13-12(20)11(19)10(18)9(5-17)21-13/h2-4,9-13,17-20H,5H2,1H3,(H,15,16)/t9-,10-,11+,12-,13-/m1/s1

> <INCHI_KEY>
XIJZORUYQZBFJK-UJPOAAIJSA-N

> <FORMULA>
C14H18N2O5

> <MOLECULAR_WEIGHT>
294.3031

> <EXACT_MASS>
294.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006948541331952561

> <JCHEM_AVERAGE_POLARIZABILITY>
29.762831766172212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(6-methyl-1H-1,3-benzodiazol-2-yl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.7590398469999998

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.617268916648316

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.234406755684658

> <JCHEM_PKA_STRONGEST_BASIC>
4.848782467436255

> <JCHEM_POLAR_SURFACE_AREA>
118.83000000000001

> <JCHEM_REFRACTIVITY>
72.5301

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03133

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01871

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Beta-D-Glucopyranosyl)-5-Methyl-1,2,3-Benzimidazole

$$$$