Mrv1902 02251923252D          

 25 28  0  0  0  0            999 V2000
    5.1463   -5.6117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2352   -6.4304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7127   -5.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -5.9955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5745   -5.1658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127   -5.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   -6.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -6.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228   -7.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -7.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   -5.7722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554   -4.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6216   -7.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532   -8.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -7.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0484   -7.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185   -6.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -5.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   -6.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549   -8.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -9.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0150  -10.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159   -9.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824   -8.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497   -6.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  6  0  0  0
  9 13  1  0  0  0  0
  4  5  1  0  0  0  0
  9 14  1  0  0  0  0
  5  1  1  0  0  0  0
 13 15  2  0  0  0  0
  1  6  1  0  0  0  0
 15 16  1  0  0  0  0
  6  2  1  0  0  0  0
 16 17  2  0  0  0  0
  4  7  1  0  0  0  0
 17 18  1  0  0  0  0
  1  8  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
  7  8  1  0  0  0  0
 14 20  2  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  2  0  0  0  0
  2 10  1  0  0  0  0
 22 23  1  0  0  0  0
  3  4  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
  4 11  1  1  0  0  0
  2 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02261

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])(C[C@@](O)(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO2/c22-20(13-17-11-12-18(14-20)21-17)23-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19,21-22H,11-14H2/t17-,18+,20+

> <INCHI_KEY>
GPMCUUWFMNPMGJ-RUYXUALKSA-N

> <FORMULA>
C20H23NO2

> <MOLECULAR_WEIGHT>
309.409

> <EXACT_MASS>
309.172878985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.97340783164178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.8840194447397542

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.966170518794355

> <JCHEM_PKA_STRONGEST_BASIC>
10.360280707233569

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
89.58580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S)-3-(diphenylmethoxy)-8lambda5-azabicyclo[3.2.1]octan-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02261

> <NAME>
N-desmethyl-4'-hydroxy benztropine

$$$$