Mrv1902 02251923212D          

 26 29  0  0  0  0            999 V2000
    5.1463   -5.6109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2352   -6.4295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7127   -5.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192   -5.9946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5745   -5.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127   -5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883   -6.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -6.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228   -7.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -7.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9129   -5.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554   -4.8905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6216   -7.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532   -8.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -7.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0484   -7.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185   -6.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841   -5.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5888   -6.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549   -8.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2849   -9.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0150  -10.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7159   -9.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824   -8.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   -4.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497   -6.0170    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  2  0  0  0  0
  2 26  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02258

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO3/c22-20(13-17-11-12-18(14-20)21(17)23)24-19(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>
DJLKDTAADIMALW-RUYXUALKSA-N

> <FORMULA>
C20H23NO3

> <MOLECULAR_WEIGHT>
325.408

> <EXACT_MASS>
325.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.90348592237446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
0.06840000000000002

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.22204945757286

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.906939861411777

> <JCHEM_PKA_STRONGEST_BASIC>
3.5420008430771666

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
101.64360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-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>
DBMET02258

> <NAME>
4'-hydroxybenztropine-N-oxide

$$$$