Mrv1909 01172004032D          

 20 22  0  0  0  0            999 V2000
   -1.3492    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -0.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -1.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    0.4611    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
    0.7941    0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -0.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2933    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087    0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5086   -1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -0.6187    0.0000 C   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>
DB12712

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N2O/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)

> <INCHI_KEY>
BCQTVJKBTWGHCX-UHFFFAOYSA-N

> <FORMULA>
C17H24N2O

> <MOLECULAR_WEIGHT>
272.392

> <EXACT_MASS>
272.188863401

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996493448955258

> <JCHEM_AVERAGE_POLARIZABILITY>
31.15848639264529

> <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

> <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>
DB12712

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pilsicainide

> <SYNONYMS>
Pilsicainida; Pilsicainide; Pilsicaïnide; Pilsicainidum; Pilzicainide

> <INTERNATIONAL_BRANDS>
Sunrythm

> <SALTS>
Pilsicainide hydrochloride

$$$$