1056
  Mrv0541 02231215122D          

 14 14  0  0  1  0            999 V2000
    4.5080    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01056

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
BUJAGSGYPOAWEI-UHFFFAOYSA-N

> <FORMULA>
C11H16N2O

> <MOLECULAR_WEIGHT>
192.2575

> <EXACT_MASS>
192.126263144

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9440798685707408

> <JCHEM_AVERAGE_POLARIZABILITY>
21.594435979157716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-(2,6-dimethylphenyl)propanamide

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
1.882433361666667

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.653853954939184

> <JCHEM_PKA_STRONGEST_BASIC>
8.227442379036676

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
58.857000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01056

> <SECONDARY_ACCESSION_NUMBERS>
APRD01266

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tocainide

> <SYNONYMS>
2-Amino-2',6'-propionoxylidide; 2-amino-N-(2,6-dimethylphenyl)propanamide; 2-Amino-N-(2,6-dimethylphenyl)propionamid; Alanyl-2,6-xylidide; Tocainida; Tocainide; Tocainidum

> <PRODUCTS>
Tonocard Tab 400 mg

> <INTERNATIONAL_BRANDS>
Tonocard

> <SALTS>
Tocainide hydrochloride

$$$$