FYX
  Mrv0541 02231215392D          

 19 21  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
   -0.6668    3.0502    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
   -0.6668    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    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   -1.3618    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
    1.2005   -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
  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
M  END
> <DATABASE_ID>
DB01685

> <DATABASE_NAME>
drugbank

> <SMILES>
N#CC1=NC=CC(=C1)C1=NNC(=N1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)

> <INCHI_KEY>
UBVZQGOVTLIHLH-UHFFFAOYSA-N

> <FORMULA>
C13H8N6

> <MOLECULAR_WEIGHT>
248.2428

> <EXACT_MASS>
248.081044286

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01673927223999261

> <JCHEM_AVERAGE_POLARIZABILITY>
25.38778604243247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.817443675333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.748017530929532

> <JCHEM_PKA_STRONGEST_BASIC>
3.9110149505553635

> <JCHEM_POLAR_SURFACE_AREA>
91.13999999999999

> <JCHEM_REFRACTIVITY>
90.468

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01685

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01517

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Topiroxostat

> <SYNONYMS>
4-(5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile; Topiroxostat

> <INTERNATIONAL_BRANDS>
Topiloric; Uriadec

$$$$