Mrv0541 02231218152D          

 17 18  0  0  0  0            999 V2000
    4.5079   -0.4567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797    1.6013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    1.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    1.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06201

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)

> <INCHI_KEY>
POGQSBRIGCQNEG-UHFFFAOYSA-N

> <FORMULA>
C10H8F2N4O

> <MOLECULAR_WEIGHT>
238.1935

> <EXACT_MASS>
238.066617308

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2787966940898145e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
20.41863432513202

> <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-carboxamide

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
1.2665976423333336

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.640401724663645

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0016254210683606

> <JCHEM_POLAR_SURFACE_AREA>
73.8

> <JCHEM_REFRACTIVITY>
67.0702

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06201

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rufinamide

> <SYNONYMS>
Rufinamida; Rufinamide; Xilep 

> <PRODUCTS>
Auro-rufinamide; Banzel; Inovelon; Rufinamide

$$$$