46937140
  -OEChem-10311712593D

 36 36  0     1  0  0  0  0  0999 V2000
   -2.3381    0.5156    0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    0.5795   -1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -0.7542   -1.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    0.0653    0.2566 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    1.2307    0.9303 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.8975    0.6267 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -1.9256    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410   -0.4800   -0.3431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7034    0.4093    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -1.9527    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -2.5589   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    0.4733   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -0.1197   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355    1.0285   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    1.1733    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914   -1.0685    0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799    1.4866   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -2.5407   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.5272   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.5307    2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -2.9859    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -1.4035    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -2.5209   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150   -3.6118   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -2.0584   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    0.5930    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    1.2103   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    0.4075   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094    1.9889   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6200    1.1384    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4259    0.7607    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463    2.2234    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158   -1.6248   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -1.5827    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1822   -1.1764    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    1.7677   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08336

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C(=O)OC(C)(C)C)[C@]([H])(C(C)C)C1=NN=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O3/c1-7(2)8(9-14-12-6-16-9)13-10(15)17-11(3,4)5/h6-8H,1-5H3,(H,13,15)/t8-/m1/s1

> <INCHI_KEY>
PARUDDGQWSBIIO-MRVPVSSYSA-N

> <FORMULA>
C11H19N3O3

> <MOLECULAR_WEIGHT>
241.2869

> <EXACT_MASS>
241.142641489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.253514090286842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl N-[(1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.1019772786666655

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.84773596806209

> <JCHEM_PKA_STRONGEST_BASIC>
-2.385024872340931

> <JCHEM_POLAR_SURFACE_AREA>
77.25

> <JCHEM_REFRACTIVITY>
63.146499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl N-[(1R)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$