Mrv1909 02282022232D          

 12 12  0  0  0  0            999 V2000
    0.7144    0.0000    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
    0.0000   -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
    1.4289   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    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   -1.2375    0.0000 O   0  0  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  END
> <DATABASE_ID>
DB04267

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC(=N1)C(O)=O

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

> <INCHI_KEY>
WJJMNDUMQPNECX-UHFFFAOYSA-N

> <FORMULA>
C7H5NO4

> <MOLECULAR_WEIGHT>
167.1189

> <EXACT_MASS>
167.021857653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.88939338148674

> <JCHEM_AVERAGE_POLARIZABILITY>
14.573409432577359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-0.4422301637487564

> <ALOGPS_LOGS>
-1.68

> <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>
87.49000000000001

> <JCHEM_REFRACTIVITY>
37.6695

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04267

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02530

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dipicolinic acid

> <SYNONYMS>
2,6-dicarboxypyridine; 2,6-Dipicolinic acid; 2,6-pyridinedicarboxylic acid

> <SALTS>
Sodium dipicolinate

$$$$