67516
  -OEChem-09301913583D

  8  8  0     0  0  0  0  0  0999 V2000
   -0.0002    1.0519    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    0.3655   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1541    0.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011   -0.8913    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -1.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964   -1.7173   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    2.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02828

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N1C=CN=N1

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

> <INCHI_KEY>
QWENRTYMTSOGBR-UHFFFAOYSA-N

> <FORMULA>
C2H3N3

> <MOLECULAR_WEIGHT>
69.067

> <EXACT_MASS>
69.032697109

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.88375676246636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-1,2,3-triazole

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-0.1034460333333333

> <ALOGPS_LOGS>
0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.221295517386347

> <JCHEM_PKA_STRONGEST_BASIC>
0.8749615132270038

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
18.1024

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$