G14
  Mrv0541 02241213392D          

 14 15  0  0  0  0            999 V2000
    0.9987    2.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    2.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.1109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    0.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132   -0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186   -1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626   -1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  7  2  0  0  0  0
  9 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07803

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)

> <INCHI_KEY>
InChIKey=XCAXKZJNJCKTQH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.058989996076335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
188.05857751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-1H-imidazole-4-carboxylic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.26943885109092763

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
188.1827

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.71506551351612

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2684447037180169

> <JCHEM_PKA_STRONGEST_BASIC>
5.471208839583331

> <JCHEM_POLAR_SURFACE_AREA>
65.97999999999999

> <JCHEM_REFRACTIVITY>
60.99860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenyl-1H-imidazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07803

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-phenyl-1H-imidazole-4-carboxylic acid

$$$$