Mrv1718011211815022D          

  9  9  0  0  0  0            999 V2000
    1.9843    1.0788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707    0.2582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    0.8012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382    1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097    2.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02170

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET02170

> <NAME>
Etoperidone M21

$$$$