Mrv0541 02231217022D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  1  5  4  0  0  0  0
M  END
> <DATABASE_ID>
DB03594

> <DATABASE_NAME>
drugbank

> <SMILES>
c1ncnn1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.55463599272389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
68.024872079

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2N3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-triazole

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-0.7470743043333332

> <ALOGPS_LOGS>
0.92

> <JCHEM_MASS>
68.0574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0674683053001024

> <JCHEM_POLAR_SURFACE_AREA>
38.67

> <JCHEM_REFRACTIVITY>
19.220699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-triazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03594

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2,4-Triazole

$$$$