Mrv1718006121815592D          

 27 28  0  0  0  0            999 V2000
    0.0829   -1.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -1.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    1.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439   -2.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118    1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020    0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2406   -0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113   -1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    0.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    1.4180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680    0.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619   -2.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758   -0.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    2.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -2.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -2.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    2.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7 10  1  0  0  0  0
  8  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 17  3  1  0  0  0  0
 18  3  1  0  0  0  0
 19 13  1  0  0  0  0
 20  4  1  0  0  0  0
 21  8  1  0  0  0  0
 22  7  1  0  0  0  0
 23 19  1  0  0  0  0
 24 27  1  0  0  0  0
 25 20  2  0  0  0  0
 26 25  1  0  0  0  0
 27 22  1  0  0  0  0
 15 13  2  0  0  0  0
 21 26  2  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002712

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC=C(C=C1)C(=O)NC1=C(CCC2CCCCN2C)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2.ClH/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18;/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25);1H

> <INCHI_KEY>
OJIIZIWOLTYOBS-UHFFFAOYSA-N

> <FORMULA>
C22H29ClN2O2

> <MOLECULAR_WEIGHT>
388.94

> <EXACT_MASS>
388.1917559

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04076399848723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide hydrochloride

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.492219194666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.518322236955271

> <JCHEM_PKA_STRONGEST_BASIC>
9.484395386541303

> <JCHEM_POLAR_SURFACE_AREA>
41.57000000000001

> <JCHEM_REFRACTIVITY>
107.7656

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
encainide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002712

> <NAME>
Encainide hydrochloride

> <DRUG_DRUGBANK_ID>
DB01228

> <DRUG_NAME>
Encainide

> <CAS_NUMBER>
66794-74-9

> <UNII>
4CH7J36N9S

$$$$