Mrv1718010311712592D          

 19 19  0  0  0  0            999 V2000
    2.0671   -1.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -0.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522    0.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9244    1.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323   -0.0519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -0.8588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4085   -1.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310   -1.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -1.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -1.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -0.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407    0.3160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -0.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  1 15  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
 10  9  1  0  0  0  0
 18  9  1  0  0  0  0
 14 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10 19  1  6  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 14 17  2  0  0  0  0
 14 15  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08336

> <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-/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

> <DRUGBANK_ID>
DB08336

> <DRUG_GROUPS>
experimental

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

$$$$