45083224
  -OEChem-11211815013D

 22 22  0     1  0  0  0  0  0999 V2000
   -2.2798   -0.5495    1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    0.6526    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262   -0.2864    0.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5085    1.5987   -0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    1.8889   -0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    0.3118   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368   -0.4688   -0.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8713   -1.6968    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621    0.7264    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881    0.1996   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -2.3765   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -1.4827   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191   -1.7673    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -2.2024    0.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1783    1.1768   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005   -0.4062   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    0.3370   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -2.3102   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -1.9137   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187   -3.4345   -0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    2.8393   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225   -1.0347    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02169

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$