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
> <DRUGBANK_ID>
DB01056

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tocainide

> <SYNONYMS>
Tocainida [INN-Spanish]; Tocainidum [INN-Latin]

> <BRANDS>
Tonocard

> <CHEMICAL_FORMULA>
C11H16N2O

> <MOLECULAR_WEIGHT>
192.2575

> <EXACT_MASS>
192.126263144

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

> <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>
InChIKey=BUJAGSGYPOAWEI-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
2

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
1.88

> <ALOGPS_LOGS>
-2.1

> <JCHEM_POLARIZABILITY>
21.59

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
58.86

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

$$$$