Mrv1909 01172004062D          

 21 22  0  0  0  0            999 V2000
   -1.3491    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491   -0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345    0.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    1.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085    0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2930   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5084   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -0.3682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 12  1  0  0  0  0
 17 18  1  0  0  0  0
 17 12  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002921

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1=CC=CC(C)=C1NC(=O)CC12CCCN1CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N2O.ClH/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17;/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20);1H

> <INCHI_KEY>
NZOSVDHCTCLGEB-UHFFFAOYSA-N

> <FORMULA>
C17H25ClN2O

> <MOLECULAR_WEIGHT>
308.85

> <EXACT_MASS>
308.1655411

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996493448955258

> <JCHEM_AVERAGE_POLARIZABILITY>
31.152298472578412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-2-(hexahydro-1H-pyrrolizin-7a-yl)acetamide hydrochloride

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
3.1614409036666666

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.43691310182103

> <JCHEM_PKA_STRONGEST_BASIC>
10.455012793977287

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
83.77359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromopride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002921

> <NAME>
Pilsicainide hydrochloride

> <DRUG_DRUGBANK_ID>
DB12712

> <DRUG_NAME>
Pilsicainide

> <CAS_NUMBER>
88069-49-2

> <UNII>
03C8I9296V

$$$$