1195
  Mrv0541 02231215192D          

 28 29  0  0  1  0            999 V2000
    1.9520   -0.7697    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.6592    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.3553    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -3.6573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784   -2.2284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  2  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01195

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)COC1=CC(C(=O)NCC2CCCCN2)=C(OCC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)

> <INCHI_KEY>
DJBNUMBKLMJRSA-UHFFFAOYSA-N

> <FORMULA>
C17H20F6N2O3

> <MOLECULAR_WEIGHT>
414.3427

> <EXACT_MASS>
414.137811746

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9975880515455305

> <JCHEM_AVERAGE_POLARIZABILITY>
35.915680825095095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(piperidin-2-yl)methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.1881419053333335

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.557778400329564

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.68135173685723

> <JCHEM_PKA_STRONGEST_BASIC>
9.616620255273542

> <JCHEM_POLAR_SURFACE_AREA>
59.59

> <JCHEM_REFRACTIVITY>
88.39630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01195

> <SECONDARY_ACCESSION_NUMBERS>
APRD00129

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Flecainide

> <SYNONYMS>
(±)-flecainide; Flecaine; Flecainida; Flécaïnide; Flecainide; Flecainidum; N-(2-Piperidinylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide

> <PRODUCTS>
Ag-flecainide; Apo-flecainide; Auro-flecainide; Flecainide; Flecainide Acetate; Flecainide acetate; Jamp Flecainide; Mar-flecainide; Nra-flecainide; Tambocor

> <INTERNATIONAL_BRANDS>
Almarytm; Apocard

> <SALTS>
Flecainide acetate

$$$$