OBA
  Mrv0541 02231216202D          

 15 15  0  0  0  0            999 V2000
    0.7011    1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568    0.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -0.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -0.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -0.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -1.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4155   -2.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -2.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02622

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(=O)NC1=C(C=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)

> <INCHI_KEY>
QBYNNSFEMMNINN-UHFFFAOYSA-N

> <FORMULA>
C9H7NO5

> <MOLECULAR_WEIGHT>
209.1556

> <EXACT_MASS>
209.032422339

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9996238007299794

> <JCHEM_AVERAGE_POLARIZABILITY>
18.53347535922776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(carboxyformamido)benzoic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
1.4781332363333333

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.577993485339882

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1060214799258046

> <JCHEM_PKA_STRONGEST_BASIC>
-6.883658189895979

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
49.97210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02622

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02412

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Oxalyl-Amino)-Benzoic Acid

$$$$