Mrv1652306231722422D          

 24 27  0  0  1  0            999 V2000
    2.8245    0.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    0.9268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5174    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.9270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9667   -0.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -0.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9667    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573   -0.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4481   -1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693   -1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329   -2.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3117   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845    1.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4057    0.3422    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 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
M  END
> <DATABASE_ID>
DB13468

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3/t19-,20+,21+

> <INCHI_KEY>
PHTMLLGDZBZXMW-AERCQKQUSA-N

> <FORMULA>
C22H27NO

> <MOLECULAR_WEIGHT>
321.464

> <EXACT_MASS>
321.209264493

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.587614367884065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5S)-3-(diphenylmethoxy)-8-ethyl-8-azabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
4.5422084279999995

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.817176928901366

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
98.98900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5S)-3-(diphenylmethoxy)-8-ethyl-8-azabicyclo[3.2.1]octane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13468

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etybenzatropine

> <SYNONYMS>
Ethybenztropine; Etybenzatropine

$$$$