FYX
  Mrv1652306241700062D          

 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  3  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
   -0.6668    3.8752    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
M  CHG  2   3   1  20  -1
M  END
> <DATABASE_ID>
DBMET01500

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][N+]1=CC=C(C=C1)C1=NC(=NN1)C1=CC(=NC=C1)C#N

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

> <INCHI_KEY>
ZFSDRGZCEUDRMM-UHFFFAOYSA-N

> <FORMULA>
C13H8N6O

> <MOLECULAR_WEIGHT>
264.248

> <EXACT_MASS>
264.075958902

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
26.48429292678791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(2-cyanopyridin-4-yl)-1H-1,2,4-triazol-5-yl]pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.4905247243333335

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.098918932305438

> <JCHEM_PKA_STRONGEST_BASIC>
1.2912238954216004

> <JCHEM_POLAR_SURFACE_AREA>
105.19

> <JCHEM_REFRACTIVITY>
93.7803

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(2-cyanopyridin-4-yl)-2H-1,2,4-triazol-3-yl]pyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01500

> <NAME>
Topiroxostat N-oxide

$$$$