Mrv1572004221605102D          

 22 25  0  0  0  0            999 V2000
    1.2906    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13713

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(C1CN2CCC1CC2)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO/c22-20(17-7-3-1-4-8-17,18-9-5-2-6-10-18)19-15-21-13-11-16(19)12-14-21/h1-10,16,19,22H,11-15H2

> <INCHI_KEY>
PZMAHNDJABQWGS-UHFFFAOYSA-N

> <FORMULA>
C20H23NO

> <MOLECULAR_WEIGHT>
293.41

> <EXACT_MASS>
293.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20692961738691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-azabicyclo[2.2.2]octan-3-yl}diphenylmethanol

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.117635160333333

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.174499274279135

> <JCHEM_PKA_STRONGEST_BASIC>
9.003065729454859

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
90.2346

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-azabicyclo[2.2.2]octan-3-yldiphenylmethanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13713

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Quifenadine

> <SYNONYMS>
Quifenadine

$$$$