Mrv1909 01172001422D          

 20 21  0  0  0  0            999 V2000
   -0.8481    1.9977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    1.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    2.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -0.0754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    1.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508    0.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002867

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.O=C1NCC2(CCN(CCC3=CC=CC=C3)CC2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O2.ClH/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13;/h1-5H,6-12H2,(H,16,18);1H

> <INCHI_KEY>
FIKFLLIUPUVONI-UHFFFAOYSA-N

> <FORMULA>
C15H21ClN2O2

> <MOLECULAR_WEIGHT>
296.8

> <EXACT_MASS>
296.1291556

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9894764103897893

> <JCHEM_AVERAGE_POLARIZABILITY>
29.142678595061895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.604863093333333

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.2889280168664

> <JCHEM_PKA_STRONGEST_BASIC>
8.973262987347749

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
73.72550000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002867

> <NAME>
Fenspiride hydrochloride

> <DRUG_DRUGBANK_ID>
DB08979

> <DRUG_NAME>
Fenspiride

> <CAS_NUMBER>
5053-08-7

> <UNII>
832NBX878V

$$$$