Mrv0541 09051309132D          

 21 23  0  0  0  0            999 V2000
    8.9576   -2.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771   -4.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771   -2.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2453   -5.7193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4203   -4.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0077   -3.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1827   -3.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2453   -4.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0077   -5.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6578   -5.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4203   -5.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013   -4.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013   -2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206   -3.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -4.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -2.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916   -3.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771   -5.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7771   -1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  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 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022018

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C=C2C(=O)C(CC3CCNCC3)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h9-11,13,18H,3-8H2,1-2H3

> <INCHI_KEY>
PGBZORAISITZTF-UHFFFAOYSA-N

> <FORMULA>
C17H23NO3

> <MOLECULAR_WEIGHT>
289.3694

> <EXACT_MASS>
289.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.038626809250125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.1004119390000002

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.022167987203105

> <JCHEM_PKA_STRONGEST_BASIC>
10.255884327075243

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
82.2074

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydroinden-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Donepezil metabolite M4

> <CAS>
56-36-0

> <SYNONYMS>
Tributyltin acetate

$$$$