PTB
  Mrv0541 02231217132D          

 17 18  0  0  0  0            999 V2000
   -1.2088    1.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    0.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9788   -0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -0.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    0.6047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    0.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1474   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -0.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4493   -1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -0.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    0.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  6  0  0  0
  2  5  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03833

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN1)C(=O)C1=NN=C(O1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O2/c1-11(2,3)10-14-13-9(16-10)8(15)7-5-4-6-12-7/h7,12H,4-6H2,1-3H3/t7-/m0/s1

> <INCHI_KEY>
YUKGJYBQODPVBL-ZETCQYMHSA-N

> <FORMULA>
C11H17N3O2

> <MOLECULAR_WEIGHT>
223.2716

> <EXACT_MASS>
223.132076803

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9562366416129462

> <JCHEM_AVERAGE_POLARIZABILITY>
24.088468248461517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-tert-butyl-5-[(2S)-pyrrolidine-2-carbonyl]-1,3,4-oxadiazole

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.9386834096666667

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.110328190732535

> <JCHEM_PKA_STRONGEST_BASIC>
8.339452820352031

> <JCHEM_POLAR_SURFACE_AREA>
68.02000000000001

> <JCHEM_REFRACTIVITY>
60.427299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03833

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02680

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Prolyl-5-Tert-Butyl-[1,3,4]Oxadiazole

$$$$