Mrv1652306091700002D          

 28 30  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
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 12  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01489

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O8/c21-11-12(22)14(24)16(28-18(26)10-4-2-6-20-8-10)15(13(11)23)27-17(25)9-3-1-5-19-7-9/h1-8,11-16,21-24H/t11-,12-,13-,14+,15-,16-/m0/s1

> <INCHI_KEY>
AXGCPQBCVRKDKJ-CMXYNOPPSA-N

> <FORMULA>
C18H18N2O8

> <MOLECULAR_WEIGHT>
390.348

> <EXACT_MASS>
390.106315548

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.392047966689695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-1.2267548086666664

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.158542176426476

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.442325126041357

> <JCHEM_PKA_STRONGEST_BASIC>
3.540080552013125

> <JCHEM_POLAR_SURFACE_AREA>
159.3

> <JCHEM_REFRACTIVITY>
91.1052

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01489

> <NAME>
Inositol dinicotinate

$$$$