Mrv0541 05041412142D          

  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
   -0.0997    0.6294    0.0000 C   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03594

> <DATABASE_NAME>
drugbank

> <SMILES>
N1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)

> <INCHI_KEY>
NSPMIYGKQJPBQR-UHFFFAOYSA-N

> <FORMULA>
C2H3N3

> <MOLECULAR_WEIGHT>
69.0653

> <EXACT_MASS>
69.032697111

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012310175625596012

> <JCHEM_AVERAGE_POLARIZABILITY>
5.93716136669572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-1,2,4-triazole

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-0.40908983366666657

> <ALOGPS_LOGS>
0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.898788908625262

> <JCHEM_PKA_STRONGEST_BASIC>
2.4753520910974802

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
18.9195

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03594

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03109

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2,4-Triazole

$$$$