STX
  Mrv0541 02241214112D          

 14 14  0  0  0  0            999 V2000
    0.6225   -2.5515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -1.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -3.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117   -0.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8367   -0.4629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    0.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    1.6316    0.0000 C   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  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08576

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC(=O)C1=NN=C(O1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O2/c1-9(2,3)8-12-11-7(14-8)6(13)5-10-4/h10H,5H2,1-4H3

> <INCHI_KEY>
CLBJJWUUSJAAPJ-UHFFFAOYSA-N

> <FORMULA>
C9H15N3O2

> <MOLECULAR_WEIGHT>
197.2343

> <EXACT_MASS>
197.116426739

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6920799447382071

> <JCHEM_AVERAGE_POLARIZABILITY>
20.962658633870934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(methylamino)ethan-1-one

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.3209296553333335

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.72007907536892

> <JCHEM_PKA_STRONGEST_BASIC>
7.351697336097427

> <JCHEM_POLAR_SURFACE_AREA>
68.02000000000001

> <JCHEM_REFRACTIVITY>
53.14099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08576

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-2-(METHYLAMINO)ETHANONE

$$$$