FYX
  Mrv1652306231723522D          

 20 22  0  0  0  0            999 V2000
   -1.3813    1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    3.0501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    0.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -0.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800   -2.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -2.6967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360   -1.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -1.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
  4 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01498

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(=CC=N1)C1=NC(=NN1)C1=CC(=NC=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C13H8N6O/c14-7-10-5-8(1-3-15-10)12-17-13(19-18-12)9-2-4-16-11(20)6-9/h1-6H,(H,16,20)(H,17,18,19)

> <INCHI_KEY>
JRTIHOCGPPPGJY-UHFFFAOYSA-N

> <FORMULA>
C13H8N6O

> <MOLECULAR_WEIGHT>
264.248

> <EXACT_MASS>
264.075958902

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
26.403566907962063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(2-hydroxypyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
2.1643682096666668

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.105997353540678

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.62341323533846

> <JCHEM_PKA_STRONGEST_BASIC>
1.4758353753031848

> <JCHEM_POLAR_SURFACE_AREA>
111.36999999999999

> <JCHEM_REFRACTIVITY>
92.7624

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(2-hydroxypyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01498

> <NAME>
2-hydroxy-topiroxostat

$$$$