6852125
  -OEChem-10051721013D

 29 29  0     1  0  0  0  0  0999 V2000
   -0.5104    0.6478    0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    1.7218    0.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249   -1.4974   -0.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -1.3806   -0.3010 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.4491   -0.8218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    0.1765    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -0.3149   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -1.0105   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572    1.2478   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    0.8111    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -0.1121   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -0.3673   -0.1822 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8905    0.4877   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -0.8588    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -0.6864   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7028   -1.4825   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -1.7809    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9620    0.8548   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014    1.5788   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    2.1312   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401    1.1342    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121    0.0976    2.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612    1.6852    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621   -1.2175   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315   -1.4865    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -0.0250    1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -1.4545    1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    1.2582   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681    0.8128   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07391

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$