Mrv0541 06191310342D          

 27 30  0  0  0  0            999 V2000
    7.7207   -1.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -3.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -2.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084   -5.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1834   -3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7708   -2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9458   -2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0084   -3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7708   -4.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209   -4.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1834   -5.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643   -3.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643   -2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837   -3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6837   -2.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209   -5.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693   -3.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2459   -5.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547   -3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547   -2.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6584   -5.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6584   -6.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4834   -5.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4834   -6.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8959   -5.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -1.2115    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
  3 21  1  0  0  0  0
  3 27  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>
CHEM022016

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=C2CC(CC3CCN(CC4=CC=CC=C4)CC3)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO3/c1-27-22-14-20-18(13-21(22)25)12-19(23(20)26)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>
DSMISVLYMKJMLP-UHFFFAOYSA-N

> <FORMULA>
C23H27NO3

> <MOLECULAR_WEIGHT>
365.4654

> <EXACT_MASS>
365.199093735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.28522373561475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.184093150089699

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.649363180293708

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.055849037503243

> <JCHEM_PKA_STRONGEST_BASIC>
8.76131599693818

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
107.63240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-benzylpiperidin-4-yl)methyl]-5-hydroxy-6-methoxy-2,3-dihydroinden-1-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-O-Desmethyldonepezil

$$$$