Mrv1909 03092016552D          

 12 12  0  0  0  0            999 V2000
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03065

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=NC(F)=C(O)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H4FN3O3/c6-2-5(12)9-4(11)1(8-2)3(7)10/h(H2,7,10)(H2,9,11,12)

> <INCHI_KEY>
FVRTYBLZQIYKRB-UHFFFAOYSA-N

> <FORMULA>
C5H4FN3O3

> <MOLECULAR_WEIGHT>
173.103

> <EXACT_MASS>
173.023669164

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00021175915368648368

> <JCHEM_AVERAGE_POLARIZABILITY>
13.117919351499658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-fluoro-3,5-dihydroxypyrazine-2-carboxamide

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.5428086043333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.387845354329297

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.058878641089839

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6691986868486506

> <JCHEM_POLAR_SURFACE_AREA>
109.33000000000001

> <JCHEM_REFRACTIVITY>
36.27049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-3,5-dihydroxypyrazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03065

> <NAME>
T705M1

> <UNII>
TX0QD8NI6C

$$$$