Mrv1652304272017442D          

 12 12  0  0  0  0            999 V2000
    1.2504   -0.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -1.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6076    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358    1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB031142

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1=CC=CN=C1C(O)=O

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

> <INCHI_KEY>
GJAWHXHKYYXBSV-UHFFFAOYSA-N

> <FORMULA>
C7H5NO4

> <MOLECULAR_WEIGHT>
167.1189

> <EXACT_MASS>
167.021857653

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.34239790996518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-2,3-dicarboxylic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-1.0261279053302073

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.095867548424451

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.30900716364465675

> <JCHEM_PKA_STRONGEST_BASIC>
5.743217331848265

> <JCHEM_POLAR_SURFACE_AREA>
87.49000000000001

> <JCHEM_REFRACTIVITY>
38.0415

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinolinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB031142

> <GENERIC_NAME>
quinolinate

$$$$