Mrv1572004221605302D          

 29 31  0  0  0  0            999 V2000
    4.4762    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -2.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9512   -1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337    0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137   -1.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -0.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4798    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 23 22  2  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 16  1  0  0  0  0
 26 24  2  0  0  0  0
 27  1  1  0  0  0  0
 27 22  1  0  0  0  0
 28  2  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000938

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H

> <INCHI_KEY>
XWAIAVWHZJNZQQ-UHFFFAOYSA-N

> <FORMULA>
C24H30ClNO3

> <MOLECULAR_WEIGHT>
415.96

> <EXACT_MASS>
415.1914215

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.21383012072978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.207932993666668

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.0219371436393

> <JCHEM_PKA_STRONGEST_BASIC>
8.340038948411483

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
112.11469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
donepezil hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000938

> <NAME>
Donepezil hydrochloride

> <DRUG_DRUGBANK_ID>
DB00843

> <DRUG_NAME>
Donepezil

> <CAS_NUMBER>
120011-70-3

> <UNII>
3O2T2PJ89D

$$$$