Mrv1652306231722442D          

 26 28  0  0  0  0            999 V2000
    3.0717    2.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.7309    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3164    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    2.3629    0.0000 C   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
  6  7  1  0  0  0  0
  2  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
 10 11  2  0  0  0  0
 10 12  1  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 12 25  1  0  0  0  0
  2 26  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB13542

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+]1(C)CCCCC1COC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28NO3/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3/q+1

> <INCHI_KEY>
UHUMRJKDOOEQIG-UHFFFAOYSA-N

> <FORMULA>
C22H28NO3

> <MOLECULAR_WEIGHT>
354.469

> <EXACT_MASS>
354.206370186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.5013177375505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2-hydroxy-2,2-diphenylacetyl)oxy]methyl}-1,1-dimethylpiperidin-1-ium

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-0.5301177484717454

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.048709100175378

> <JCHEM_PKA_STRONGEST_BASIC>
-4.52709463958329

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
113.99610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bevonium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13542

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bevonium

$$$$