Mrv1652306031607142D          

 25 26  0  0  0  0            999 V2000
   -0.8250    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    8.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    7.6164    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0329    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
DB13181

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[N+](C)(CC)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,24H,4-5,16-17H2,1-3H3/q+1

> <INCHI_KEY>
HDAMOICMOAXFLJ-UHFFFAOYSA-N

> <FORMULA>
C21H28NO3

> <MOLECULAR_WEIGHT>
342.458

> <EXACT_MASS>
342.206370186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.74240026560335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl({2-[(2-hydroxy-2,2-diphenylacetyl)oxy]ethyl})methylazanium

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.7266350408050785

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.04880279726734

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527053656475265

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
111.6811

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl({2-[(2-hydroxy-2,2-diphenylacetyl)oxy]ethyl})methylazanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13181

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylbenactyzium

> <SALTS>
Methylbenactyzium bromide

$$$$