Mrv1909 04102018202D          

 17 18  0  0  0  0            999 V2000
   -2.4535    0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    1.8252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245    0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043    0.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1580    0.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   -0.6497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    0.3103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535   -1.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -1.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  2  2  0  0  0  0
  5  7  1  0  0  0  0
  8  5  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 12 14  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00814

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7F2N3O2/c11-7-2-1-3-8(12)6(7)4-15-5-9(10(16)17)13-14-15/h1-3,5H,4H2,(H,16,17)

> <INCHI_KEY>
OPJHWTKDQYKYHL-UHFFFAOYSA-N

> <FORMULA>
C10H7F2N3O2

> <MOLECULAR_WEIGHT>
239.182

> <EXACT_MASS>
239.050632803

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998945365250954

> <JCHEM_AVERAGE_POLARIZABILITY>
19.927987435169715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
2.0735402560000002

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0233457907233516

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1716110596064004

> <JCHEM_POLAR_SURFACE_AREA>
68.00999999999999

> <JCHEM_REFRACTIVITY>
65.248

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[5-(hydroxymethyl)-1,2-oxazol-3-yl]sulfamoyl}phenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00814

> <NAME>
CGP-47292

> <CAS_NUMBER>
166196-11-8

> <UNII>
266244C47B

$$$$