46937141
  -OEChem-10311712593D

 36 36  0     1  0  0  0  0  0999 V2000
    2.3399    0.5165    0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108    0.5813   -1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972   -0.7635   -1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    0.0649    0.2609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552    1.2368    0.9292 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    1.9084    0.6197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -1.9267    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -0.4838   -0.3348 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7050    0.4079    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -2.5537   -0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948   -1.9607    1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    0.4738   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.1233   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -1.0686    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563    1.1907    1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    1.0051   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9694    1.4949   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -2.5429   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640   -0.5345   -1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -2.5137   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -3.6072   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529   -2.0516   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639   -1.5315    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194   -2.9955    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -1.4186    1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    0.5962    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885   -1.1740    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -1.6441   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547   -1.5649    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205    1.1540    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    2.2409    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287    0.7948    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662    0.3621   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    1.9552   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    1.2010   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213    1.7783   -1.1748 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>
DB08337

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PARUDDGQWSBIIO-QMMMGPOBSA-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-/m0/s1

> <INCHI_KEY>
PARUDDGQWSBIIO-QMMMGPOBSA-N

> <FORMULA>
C11H19N3O3

> <MOLECULAR_WEIGHT>
241.2869

> <EXACT_MASS>
241.142641489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.161368495293488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl](tert-butoxy)carboximidic acid

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.8885147389999988

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5707183998403735

> <JCHEM_PKA_STRONGEST_BASIC>
0.8042898134019562

> <JCHEM_POLAR_SURFACE_AREA>
80.74000000000001

> <JCHEM_REFRACTIVITY>
63.9371

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl](tert-butoxy)carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$