Mrv1909 01172001422D          

 19 21  0  0  0  0            999 V2000
    1.8641    1.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    2.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -0.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489    0.7462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  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
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08979

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O2/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)

> <INCHI_KEY>
FVNFBBAOMBJTST-UHFFFAOYSA-N

> <FORMULA>
C15H20N2O2

> <MOLECULAR_WEIGHT>
260.3315

> <EXACT_MASS>
260.152477894

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <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

> <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>
DB08979

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fenspiride

> <SYNONYMS>
Fenspirida; Fenspiride; Fenspiridum

> <SALTS>
Fenspiride hydrochloride

$$$$