Mrv1909 01172002232D          

 28 30  0  0  0  0            999 V2000
   -1.2350    0.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4174    0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -1.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -1.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798    0.8644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    1.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274    0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973    0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    0.1531    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9040   -2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7073    0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    1.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073    1.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072    2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -1.2325    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2  18   1  28  -1
M  END
> <DATABASE_ID>
DBSALT002920

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].O=C1CC[C@@](C2CC[NH+](CC3=CC=CC=C3)CC2)(C(=O)N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O2.ClH/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18;/h1-10,20H,11-17H2,(H,24,26,27);1H/t23-;/m1./s1

> <INCHI_KEY>
XSOOSXRNMDUWEM-GNAFDRTKSA-N

> <FORMULA>
C23H27ClN2O2

> <MOLECULAR_WEIGHT>
398.93

> <EXACT_MASS>
398.1761058

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9784301835195395

> <JCHEM_AVERAGE_POLARIZABILITY>
40.66402078117994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1'-benzyl-2,6-dioxo-3-phenyl-[3,4'-bipiperidin]-1'-ium chloride

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
3.3830662353333327

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.68951715187842

> <JCHEM_PKA_STRONGEST_BASIC>
8.657104590532573

> <JCHEM_POLAR_SURFACE_AREA>
50.61

> <JCHEM_REFRACTIVITY>
117.35690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edaglitazone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002920

> <NAME>
Dexetimide hydrochloride

> <DRUG_DRUGBANK_ID>
DB08997

> <DRUG_NAME>
Dexetimide

> <CAS_NUMBER>
21888-96-0

> <UNII>
B987A3XX7D

$$$$