Mrv1652306091700022D          

 20 21  0  0  0  0            999 V2000
    0.7144   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  1  0  0  0
  6  8  1  1  0  0  0
  2  9  1  6  0  0  0
  3 10  1  1  0  0  0
  1 11  1  1  0  0  0
  4 12  1  6  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19  7  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01490

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1[C@H](O)[C@H](O)[C@H](OC(=O)C2=CC=CN=C2)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO7/c14-6-7(15)9(17)11(10(18)8(6)16)20-12(19)5-2-1-3-13-4-5/h1-4,6-11,14-18H/t6-,7-,8+,9-,10-,11-/m0/s1

> <INCHI_KEY>
IICUHEYBBXQUBK-CQZONYGUSA-N

> <FORMULA>
C12H15NO7

> <MOLECULAR_WEIGHT>
285.252

> <EXACT_MASS>
285.084851827

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.240487765759184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-2.5043822303333334

> <ALOGPS_LOGS>
-0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.98553737390301

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.34991233911952

> <JCHEM_PKA_STRONGEST_BASIC>
3.2390605084868493

> <JCHEM_POLAR_SURFACE_AREA>
140.34

> <JCHEM_REFRACTIVITY>
63.44010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01490

> <NAME>
Inositol mononicotinate

$$$$