ATX
  Mrv0541 02241213242D          

 15 15  0  0  0  0            999 V2000
    0.6543   -2.7287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -2.0612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5050   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -1.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   -2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -0.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599    0.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    0.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -2.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  6  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>
DB07391

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(N)C(=O)C1=NN=C(O1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1

> <INCHI_KEY>
PVDZDTVFUVTTDU-YFKPBYRVSA-N

> <FORMULA>
C9H15N3O2

> <MOLECULAR_WEIGHT>
197.2343

> <EXACT_MASS>
197.116426739

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5232981054210358

> <JCHEM_AVERAGE_POLARIZABILITY>
21.025442056522444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.45711350400000034

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.15418602615397

> <JCHEM_PKA_STRONGEST_BASIC>
7.040502229608168

> <JCHEM_POLAR_SURFACE_AREA>
82.01

> <JCHEM_REFRACTIVITY>
52.860299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07391

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE

$$$$