129228
  -OEChem-10051720493D

 25 26  0     0  0  0  0  0  0999 V2000
   -1.3962    2.2795   -0.8993 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -2.3436   -0.1035 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480    1.7135    0.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6577   -0.4713   -0.8313 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -1.6379   -0.3418 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -1.4200    0.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326   -0.3161    1.1113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492   -0.3780   -1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354   -0.0403   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5418    0.5263   -0.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    1.2939   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -1.0587    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -0.0994    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729    1.6099    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -0.7426    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    0.5917    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930    0.4931    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337   -1.3348   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616    0.3784   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.5434   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    2.6487    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.5356    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576    0.8377    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -1.3051    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    0.0702    1.4480 H   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
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  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
 10 20  1  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
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06201

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/POGQSBRIGCQNEG-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$