Mrv1909 08131916542D          

 27 30  0  0  0  0            999 V2000
    4.5387    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -2.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -2.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962    2.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    2.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4112    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412   -0.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    2.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 21 14  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  2  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  9  1  0  0  0  0
 24 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25 21  1  0  0  0  0
 26 23  2  0  0  0  0
 27  1  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02730

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(O)C=C2C(=O)C(CC3CCN(CC4=CC=CC=C4)CC3)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO3/c1-27-22-13-18-12-19(23(26)20(18)14-21(22)25)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3

> <INCHI_KEY>
DJRBBQJREIMIEU-UHFFFAOYSA-N

> <FORMULA>
C23H27NO3

> <MOLECULAR_WEIGHT>
365.4654

> <EXACT_MASS>
365.199093735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.227424217554876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1-benzylpiperidin-4-yl)methyl]-6-hydroxy-5-methoxy-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.541036674119133

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.976858665557586

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.537778058799827

> <JCHEM_PKA_STRONGEST_BASIC>
8.912163811255216

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
107.63240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-O-desmethyldonepezil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02730

> <NAME>
6-O-desmethyl donepezil

> <UNII>
556XXE4I5F

$$$$