Mrv1572004251600022D          

 28 27  0  0  0  0            999 V2000
    0.8574   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1720   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    1.4208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2860    1.6500    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
M  CHG  4   9  -1  18  -1  27  -1  28   3
M  END
> <DATABASE_ID>
DB13576

> <DATABASE_NAME>
drugbank

> <SMILES>
[Al+3].[O-]C(=O)C1=CN=CC=C1.[O-]C(=O)C1=CN=CC=C1.[O-]C(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/3C6H5NO2.Al/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3

> <INCHI_KEY>
NSFYKDVWNTWJOK-UHFFFAOYSA-K

> <FORMULA>
C18H12AlN3O6

> <MOLECULAR_WEIGHT>
393.291

> <EXACT_MASS>
393.0541486

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
10.855942025765843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
aluminium(3+) ion tris(pyridine-3-carboxylate)

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
-0.16644564754087304

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.785610419861248

> <JCHEM_PKA_STRONGEST_BASIC>
4.193250855836253

> <JCHEM_POLAR_SURFACE_AREA>
53.019999999999996

> <JCHEM_REFRACTIVITY>
41.994400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion trinicotinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13576

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aluminium nicotinate

> <SYNONYMS>
Niacin aluminum

$$$$