RF1
  Mrv0541 02241214072D          

 23 25  0  0  0  0            999 V2000
   -0.8433    3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    1.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    0.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -2.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -2.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837   -2.8787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -3.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -3.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -4.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -4.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -4.3308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  6  8  1  0  0  0  0
  7  6  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 14  2  0  0  0  0
 15 18  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 23  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08469

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)C1=NC(=NO1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O3S/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)14-17-13(18-22-14)12-5-4-10-23-12/h4-5,10-11H,6-9H2,1-3H3

> <INCHI_KEY>
METBQPRXNZHZMB-UHFFFAOYSA-N

> <FORMULA>
C16H21N3O3S

> <MOLECULAR_WEIGHT>
335.421

> <EXACT_MASS>
335.130362243

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.286968831791584e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
36.664934147545324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl 4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.256396291666667

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0286442921931314

> <JCHEM_POLAR_SURFACE_AREA>
68.46000000000001

> <JCHEM_REFRACTIVITY>
98.84250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08469

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate

$$$$