102374264
  -OEChem-10061700323D

 28 30  0     0  0  0  0  0  0999 V2000
   -4.6173   -2.7666   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    2.0407    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.0382    0.0050 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    2.2820   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3687   -0.5832   -0.0045 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    0.2103   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453   -3.1727    0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    0.2635    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157    0.7049    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.0385    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    0.7571   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -1.0596    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338    1.2043    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881   -1.5598   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951    0.7597    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -0.5589    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.7999   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    1.4763   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077   -2.0978    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    2.8350   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -1.8117   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    2.2734    0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9517    1.4218    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145   -1.4002    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    2.8451   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443   -0.8658   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1775    2.2527   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01498

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JRTIHOCGPPPGJY-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$