Mrv1909 11182116442D          

 30 31  0  0  0  0            999 V2000
    3.6439   -0.4451    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -0.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712   -0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2738    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895    0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    0.8790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337    0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562    0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242    2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840    2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -1.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -0.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9909   -0.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718   -0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677   -2.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170   -2.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -1.5380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 18  1  0  0  0  0
 18  6  1  0  0  0  0
 19  4  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  2  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29  3  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003199

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.COC1=CC2=C(C=C1OC)C(=O)C(CC1CCN(CC3=CC=CC=C3)CC1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO3.ClH.H2O/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;1H2

> <INCHI_KEY>
HLJIZAKUNCTCQX-UHFFFAOYSA-N

> <FORMULA>
C24H32ClNO4

> <MOLECULAR_WEIGHT>
433.97

> <EXACT_MASS>
433.2019862

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000295867956335

> <JCHEM_AVERAGE_POLARIZABILITY>
44.27044112451624

> <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 hydrate hydrochloride

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.207932993666668

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.77622840044133

> <JCHEM_PKA_STRONGEST_BASIC>
9.123372272319765

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
112.11469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
donepezil hydrate hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003199

> <NAME>
Donepezil hydrochloride monohydrate

> <DRUG_DRUGBANK_ID>
DB00843

> <DRUG_NAME>
Donepezil

> <CAS_NUMBER>
884740-09-4

> <UNII>
7KZL5YRL6W

$$$$