Mrv1718010261720132D          

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   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  3  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01814

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O2/c1-25-19-13-10-17(11-14-19)21(24)23-20-8-3-2-6-16(20)9-12-18-7-4-5-15-22-18/h2-3,6,8,10-11,13-14,18,22H,4-5,7,9,12,15H2,1H3,(H,23,24)

> <INCHI_KEY>
QLMVRMLCNYDKJN-UHFFFAOYSA-N

> <FORMULA>
C21H26N2O2

> <MOLECULAR_WEIGHT>
338.451

> <EXACT_MASS>
338.199428085

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.831875329402166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.109171257333334

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.518332753667718

> <JCHEM_PKA_STRONGEST_BASIC>
10.26937154947462

> <JCHEM_POLAR_SURFACE_AREA>
50.36

> <JCHEM_REFRACTIVITY>
102.47089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-N-{2-[2-(piperidin-2-yl)ethyl]phenyl}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01814

> <NAME>
N-demethylencainide

$$$$