Mrv1902 02251923232D          

 26 29  0  0  0  0            999 V2000
    5.1194   -5.5808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2083   -6.3994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6858   -5.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -5.9645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5477   -5.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857   -5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932   -6.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8957   -7.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862   -7.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862   -5.7412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285   -4.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5945   -7.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9262   -8.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230   -7.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212   -7.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9913   -6.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569   -5.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5617   -6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279   -8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2580   -9.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879  -10.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6888   -9.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6553   -8.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227   -5.9869    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
  5 25  1  0  0  0  0
  2 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02259

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])(C[C@@](O)(C1)OC(C1=CC=CC=C1)C1=CC=CC=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO2/c1-22-18-12-13-19(22)15-21(23,14-18)24-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-20,23H,12-15H2,1H3/t18-,19+,21+

> <INCHI_KEY>
ZNNBOFFIJKPZKC-KXTWHKPSSA-N

> <FORMULA>
C21H25NO2

> <MOLECULAR_WEIGHT>
323.436

> <EXACT_MASS>
323.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.142319411379276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
4.416403195666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.942818701811575

> <JCHEM_PKA_STRONGEST_BASIC>
8.960202457056488

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
94.88050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.97e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02259

> <NAME>
4'-hydroxybenztropine

$$$$