Mrv1572004221604482D          

 15 14  0  0  0  0            999 V2000
    1.1738    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    1.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    0.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8918    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  4  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001138

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(N)C(O)=NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H16N2O.ClH/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12;/h4-6,9H,12H2,1-3H3,(H,13,14);1H

> <INCHI_KEY>
AMZACPWEJDQXGW-UHFFFAOYSA-N

> <FORMULA>
C11H17ClN2O

> <MOLECULAR_WEIGHT>
228.72

> <EXACT_MASS>
228.1029409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
21.79892656677676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-(2,6-dimethylphenyl)propanimidic acid hydrochloride

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.34814984350256734

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.730801034768613

> <JCHEM_PKA_STRONGEST_BASIC>
9.555672558104654

> <JCHEM_POLAR_SURFACE_AREA>
58.61

> <JCHEM_REFRACTIVITY>
59.612100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tocainide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001138

> <NAME>
Tocainide hydrochloride

> <DRUG_DRUGBANK_ID>
DB01056

> <DRUG_NAME>
Tocainide

> <CAS_NUMBER>
71395-14-7

> <UNII>
2K7I38CKN5

$$$$