14553555
  -OEChem-08131912543D

 54 57  0     1  0  0  0  0  0999 V2000
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    6.8020    1.9541   -0.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4809   -0.5160    0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5920   -0.1354   -0.8496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887   -0.2121    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920   -0.9842    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595   -1.0230   -0.3803 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2659   -0.8422   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9511   -0.1496    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5112   -0.1336   -1.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    0.5356    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    0.3851   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -1.7719    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670    0.2916   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285   -0.9374    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916    0.4991   -1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    1.2740   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225   -1.2429    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9459    0.4406   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476    0.9941   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -0.2556    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8124   -0.6430   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269    1.4707    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8817   -0.6976    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1961    1.4160    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0735    0.3319    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0169    2.8499    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913    0.8231   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -2.0090    0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -0.5263    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -1.5531   -1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -0.7747   -2.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -1.9074   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -1.1636    1.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6420    0.3956    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    0.8920   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388   -0.6603   -2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9374    0.4680    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    1.5969    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645    1.1717   -0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    0.6252   -1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    1.5443   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913   -0.0056   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621    2.2410   -0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775   -2.2107    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6711   -1.4514   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4620    2.3297    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5646   -1.5418    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3477    2.2193    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8330    3.5261    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174    3.4449    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998    2.3033    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02730

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DJRBBQJREIMIEU-UHFFFAOYSA-N/SDF?record_type=3d

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

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

> <FORMULA>
C23H27NO3

> <MOLECULAR_WEIGHT>
365.4654

> <EXACT_MASS>
365.199093735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.227424217554876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.541036674119133

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.976858665557586

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.537778058799827

> <JCHEM_PKA_STRONGEST_BASIC>
8.912163811255216

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
107.63240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-O-desmethyldonepezil

> <JCHEM_VEBER_RULE>
0

$$$$