Mrv0541 08221314182D          

 32 32  0  0  0  0            999 V2000
   -2.2965   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2965   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9903    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1695    2.4234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2965    2.1214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8676    0.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0637   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8262   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
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 24 11  1  0  0  0  0
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 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 27  9  1  0  0  0  0
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 28 10  1  0  0  0  0
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 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016312

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)=O.OC(=NCC1CCCCN1)C1=C(OCC(F)(F)F)C=CC(OCC(F)(F)F)=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>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.064076746054866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzene-1-carboximidic acid; acetic acid

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
1.5813068039179194

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.557825783017847

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.060187681926545

> <JCHEM_PKA_STRONGEST_BASIC>
9.868067848728696

> <JCHEM_POLAR_SURFACE_AREA>
63.08000000000001

> <JCHEM_REFRACTIVITY>
88.91800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetic acid; flecainide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flecainide acetate

> <CAS>
54143-56-5

$$$$