45085241
  -OEChem-11211815023D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.2299    1.0895    0.7272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    0.7273   -0.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107   -1.2597    0.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -1.0794    0.3307 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    0.8527   -0.2739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268   -0.0703    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758    0.1919    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    0.2210   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051   -0.6731   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -2.1213    0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058   -1.8181    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -1.7020   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -0.6331   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334   -0.3012   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02170

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)C1=NNC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5N3O2/c1-2(8)3-5-4(9)7-6-3/h1H3,(H2,5,6,7,9)

> <INCHI_KEY>
IDVYJCFCPQNKCQ-UHFFFAOYSA-N

> <FORMULA>
C4H5N3O2

> <MOLECULAR_WEIGHT>
127.103

> <EXACT_MASS>
127.038176413

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.006877119851426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetyl-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.2706387489999999

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.371761254628055

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.763454890534267

> <JCHEM_PKA_STRONGEST_BASIC>
-5.295165506265573

> <JCHEM_POLAR_SURFACE_AREA>
70.56

> <JCHEM_REFRACTIVITY>
28.5116

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetyl-2,4-dihydro-1,2,4-triazol-3-one

> <JCHEM_VEBER_RULE>
0

$$$$