Mrv1718010311712592D          

 19 19  0  0  0  0            999 V2000
   -0.0771   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    1.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2247    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    1.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    0.0147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -0.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2040    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    0.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4894   -1.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -1.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017   -2.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564   -1.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -0.2600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4897    0.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
  3  2  2  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10  9  1  0  0  0  0
 18  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
 10 19  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08337

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08337

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Methyl-2-propanyl [(1S)-2-methyl-1-(1,3,4-oxadiazol-2-yl)propyl]carbamate

$$$$