Mrv1718011211815012D          

 11 11  0  0  0  0            999 V2000
    1.9842    1.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706    0.2582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.8012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    2.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105    0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460    1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -1.3343    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02169

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1C(=O)NN=C1C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3O2/c1-3-9-5(4(2)10)7-8-6(9)11/h4,10H,3H2,1-2H3,(H,8,11)

> <INCHI_KEY>
IWKQSFVLDAOXNF-UHFFFAOYSA-N

> <FORMULA>
C6H11N3O2

> <MOLECULAR_WEIGHT>
157.173

> <EXACT_MASS>
157.085126606

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.506045368508389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethyl-3-(1-hydroxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.22785819999999996

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.398149769884963

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.64582722370631

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2308958018993685

> <JCHEM_POLAR_SURFACE_AREA>
64.93

> <JCHEM_REFRACTIVITY>
39.007000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-5-(1-hydroxyethyl)-2H-1,2,4-triazol-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02169

> <NAME>
Etoperidone M19

$$$$