843
  Mrv0541 02231215022D          

 28 31  0  0  1  0            999 V2000
    4.8305    2.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182   -1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1182    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    1.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5307   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682   -2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5932   -2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2910

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO3/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

> <INCHI_KEY>
ADEBPBSSDYVVLD-UHFFFAOYSA-N

> <FORMULA>
C24H29NO3

> <MOLECULAR_WEIGHT>
379.492

> <EXACT_MASS>
379.214743799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.33556165455788

> <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

> <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>
17.021937144753494

> <JCHEM_PKA_STRONGEST_BASIC>
8.62472894729726

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
112.1147

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
donepezil

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2910

> <NAME>
Donepezil

> <CAS>
120014-06-4

> <SYNONYMS>
Alzepil; Aricept; Aricept ODT; Davia; Depzil; Domepezil; Donecept; Donecil; Donep; Donepex; Donepezil hydrochloride; Donepezilo; Donepezilum; Donesyn; Dopezil; Eranz; Memac; Nomi-Nox; Pezale; Redumas; Zolpezil

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Food Toxin; Cholinesterase Inhibitor; Nootropic Agent; Parasympathomimetic; Metabolite; Synthetic Compound

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