Mrv1718008311811592D          

 32 32  0  0  0  0            999 V2000
    3.1318    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    1.4224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    1.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2179    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    2.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6400    0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    0.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1592    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557    1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -0.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466   -1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839   -1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5867    1.0238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212    2.2303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5523    1.8480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -2.2588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.9935    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -1.8176    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1577    0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    1.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000086

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H20F6N2O3.C2H4O2/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;1-2(3)4/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26);1H3,(H,3,4)

> <INCHI_KEY>
RKXNZRPQSOPPRN-UHFFFAOYSA-N

> <FORMULA>
C19H24F6N2O5

> <MOLECULAR_WEIGHT>
474.3947

> <EXACT_MASS>
474.158941118

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
35.75781669564845

> <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; acetic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.1881419053333335

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
88.39630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetic acid; flecainide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000086

> <NAME>
Flecainide acetate

> <DRUG_DRUGBANK_ID>
DB01195

> <DRUG_NAME>
Flecainide

> <CAS_NUMBER>
54143-56-5

> <UNII>
M8U465Q1WQ

$$$$