Mrv0541 04191212172D          

 26 28  0  0  0  0            999 V2000
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    7.1061   -2.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807   -3.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -2.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4035   -1.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936   -4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6719   -3.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675   -2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -3.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546   -2.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -4.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7681   -4.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5017   -2.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9239   -2.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9239   -3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6349   -2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2094   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9106   -1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  2  0  0  0  0
 10 11  2  0  0  0  0
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 15  6  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  2  0  0  0  0
 12 10  1  0  0  0  0
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  7 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 20  1  0  0  0  0
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 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4738

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)

> <INCHI_KEY>
PJWPNDMDCLXCOM-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O2

> <MOLECULAR_WEIGHT>
352.4699

> <EXACT_MASS>
352.21507815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04076399848722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.492219194666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.370311685885802

> <JCHEM_PKA_STRONGEST_BASIC>
9.483811215211283

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
107.76559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
encainide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4738

> <NAME>
Encainide

> <CAS>
66778-36-7

> <SYNONYMS>
(+-)-2'-[2-(1-Methyl-2-piperidyl)ethyl]-P-anisanilide; (+-)-4-Methoxy-N-(2-(2-(1-methyl-2-piperidinyl)ethyl)phenyl)benzamide; 4-Methoxy-2'-[2-(1-methyl-2-piperidyl)ethyl]benzanilide; 4-Methoxy-N-{2-[2-(1-methyl-piperidin-2-yl)-ethyl]-phenyl}-benzamide; Encainida; Encainidum; Enkaid

> <TYPES>
Organic Compound; Amine; Ether; Amide; Ester; Drug; Anti-Arrhythmia Agent; Synthetic Compound; Sodium Channel Blocker; Voltage-Gated Sodium Channel Blocker

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