Mrv1909 03032022402D          

 19 18  0  0  0  0            999 V2000
    0.8574   -1.2374    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   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.4125    0.0000 N   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
    0.8574   -0.4125    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
    0.8574    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.2374    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9487   -1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -1.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -0.4300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343    0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    1.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    1.2199    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3083    2.0517    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  3   9  -1  18  -1  19   2
M  END
> <DATABASE_ID>
DB11175

> <DATABASE_NAME>
drugbank

> <SMILES>
[Zn++].[O-]C(=O)C1=CC=CC=N1.[O-]C(=O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/2C6H5NO2.Zn/c2*8-6(9)5-3-1-2-4-7-5;/h2*1-4H,(H,8,9);/q;;+2/p-2

> <INCHI_KEY>
NHVUUBRKFZWXRN-UHFFFAOYSA-L

> <FORMULA>
C12H8N2O4Zn

> <MOLECULAR_WEIGHT>
309.59

> <EXACT_MASS>
307.977549

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9878411964708829

> <JCHEM_AVERAGE_POLARIZABILITY>
10.936497092369365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) bis(pyridine-2-carboxylate)

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
-0.6513314798278669

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9979485822657972

> <JCHEM_PKA_STRONGEST_BASIC>
5.517960982029459

> <JCHEM_POLAR_SURFACE_AREA>
53.019999999999996

> <JCHEM_REFRACTIVITY>
41.622400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-2-(hydroxymethyl)-1-methylindole-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11175

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zinc picolinate

> <PRODUCTS>
Livita Adults; Livita Children; Tozal

$$$$