10014469
  -OEChem-04102014203D

 24 25  0     0  0  0  0  0  0999 V2000
   -2.1197    2.3434   -0.1108 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -2.2834   -0.8956 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331    0.3754    1.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.7065    0.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610    0.4618   -0.8313 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    1.6283   -0.3436 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714    1.4081    0.1870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456    0.3708   -1.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    0.0382   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254    1.0597    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.2947   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -0.5377   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    0.0864    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    0.7487    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -1.6057    0.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684   -0.5841    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -0.5086    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -0.3876   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    1.3271   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820   -1.5553   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9811    1.5443    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -2.6434    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605   -0.8264    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606   -0.0605    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  7 13  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 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  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>
DBMET00814

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$