Mrv1909 11111921452D          

 16 17  0  0  0  0            999 V2000
   -0.6945   -2.9035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945    0.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    0.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    2.9035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    2.9035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    1.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719    1.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -1.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6475    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08667

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(NN=C2C(=N)N=NC2=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7FN6/c10-5-1-3-6(4-2-5)13-14-7-8(11)15-16-9(7)12/h1-4,11-13H

> <INCHI_KEY>
XCDRRKZJZOYQRS-UHFFFAOYSA-N

> <FORMULA>
C9H7FN6

> <MOLECULAR_WEIGHT>
218.195

> <EXACT_MASS>
218.071622412

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.799058492564203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-fluorophenyl)hydrazin-1-ylidene]-4,5-dihydro-3H-pyrazole-3,5-diimine

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.7087503439999998

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.284375339949848

> <JCHEM_PKA_STRONGEST_BASIC>
3.0659025033877914

> <JCHEM_POLAR_SURFACE_AREA>
96.81

> <JCHEM_REFRACTIVITY>
77.5271

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08667

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-fluoro-phenylazo)-5-imino-5H-pyrazol-3-ylamine

$$$$