Mrv1652306231722442D          

 24 27  0  0  0  0            999 V2000
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   -0.7145   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
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  8 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 18 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13566

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC=C1C(O)(C1CN2CCC1CC2)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO/c1-16-7-3-5-9-19(16)22(24,20-10-6-4-8-17(20)2)21-15-23-13-11-18(21)12-14-23/h3-10,18,21,24H,11-15H2,1-2H3

> <INCHI_KEY>
OXDOWGVJMITMJL-UHFFFAOYSA-N

> <FORMULA>
C22H27NO

> <MOLECULAR_WEIGHT>
321.464

> <EXACT_MASS>
321.209264493

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.89159929793372

> <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}bis(2-methylphenyl)methanol

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.144477939000001

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.193297793604668

> <JCHEM_PKA_STRONGEST_BASIC>
8.945612733336775

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
100.31699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-azabicyclo[2.2.2]octan-3-ylbis(2-methylphenyl)methanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13566

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sequifenadine

> <SYNONYMS>
Sequifenadine

$$$$