Mrv0541 02231217572D          

 25 27  0  0  1  0            999 V2000
    4.5080   -0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.1582    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB04843

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1

> <INCHI_KEY>
GKNPSSNBBWDAGH-UHFFFAOYSA-N

> <FORMULA>
C21H26NO3

> <MOLECULAR_WEIGHT>
340.436

> <EXACT_MASS>
340.191268703

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999103868136612

> <JCHEM_AVERAGE_POLARIZABILITY>
37.76003188899845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-0.9746864134717452

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.047589145733243

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527584507656279

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
109.39510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04843

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Mepenzolate

> <SYNONYMS>
Mepenzolate; Mepenzolic acid

> <PRODUCTS>
Cantil

> <SALTS>
Mepenzolate bromide

$$$$