Mrv0541 02231218422D          

 14 15  0  0  0  0            999 V2000
   15.0250   -4.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0250   -3.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2780   -4.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2780   -2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5407   -4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5407   -3.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1127   -4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8267   -4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1127   -3.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8267   -2.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8267   -5.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3987   -2.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847   -3.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3987   -2.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  7  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11937

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC(=O)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

> <INCHI_KEY>
HCZHHEIFKROPDY-UHFFFAOYSA-N

> <FORMULA>
C10H7NO3

> <MOLECULAR_WEIGHT>
189.1675

> <EXACT_MASS>
189.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000341396862493

> <JCHEM_AVERAGE_POLARIZABILITY>
18.04775467429836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-oxo-1,4-dihydroquinoline-2-carboxylic acid

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.5775564513333333

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.431650210831162

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.472824580371725

> <JCHEM_PKA_STRONGEST_BASIC>
-4.369517156660836

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
52.324000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11937

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Kynurenic Acid

$$$$