OAI
  Mrv0541 02231217202D          

 18 19  0  0  0  0            999 V2000
   -1.1358    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1358   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205   -1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054   -0.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    0.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    0.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    2.5177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    1.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    1.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -2.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -0.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04001

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C(=O)NC1=CC2=C(C=CN2)C=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N2O5/c14-9(11(17)18)13-8-4-7-5(1-2-12-7)3-6(8)10(15)16/h1-4,12H,(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
AHWMERGBWWROMM-UHFFFAOYSA-N

> <FORMULA>
C11H8N2O5

> <MOLECULAR_WEIGHT>
248.1916

> <EXACT_MASS>
248.043321376

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9992901922072575

> <JCHEM_AVERAGE_POLARIZABILITY>
22.790984459928637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(carboxyformamido)-1H-indole-5-carboxylic acid

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.5768952293333331

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8523489245724805

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.410807312905051

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8875013708839985

> <JCHEM_POLAR_SURFACE_AREA>
119.49

> <JCHEM_REFRACTIVITY>
61.05860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04001

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02409

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(Oxalyl-Amino)-1h-Indole-5-Carboxylic Acid

$$$$