Mrv1909 02282022262D          

 13 12  0  0  0  0            999 V2000
    0.7143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017    1.4397    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  3  1  2  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  6  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
DBSALT002939

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO4.Na/c9-6(10)4-2-1-3-5(8-4)7(11)12;/h1-3H,(H,9,10)(H,11,12);/q;+1/p-1

> <INCHI_KEY>
FYWQWZBZNHKKSQ-UHFFFAOYSA-M

> <FORMULA>
C7H4NNaO4

> <MOLECULAR_WEIGHT>
189.102

> <EXACT_MASS>
189.00380189

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.88939338148674

> <JCHEM_AVERAGE_POLARIZABILITY>
14.113066207353132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 6-carboxypyridine-2-carboxylate

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-0.4422301637487564

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.3605989338389197

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5495441369380512

> <JCHEM_PKA_STRONGEST_BASIC>
7.024676998434701

> <JCHEM_POLAR_SURFACE_AREA>
90.32

> <JCHEM_REFRACTIVITY>
48.506600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002939

> <NAME>
Sodium dipicolinate

> <DRUG_DRUGBANK_ID>
DB04267

> <DRUG_NAME>
Dipicolinic acid

> <CAS_NUMBER>
4220-17-1

$$$$