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>
FDB023607
> <DATABASE_NAME>
foodb
> <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
> <FOODB_ID>
FDB023607
> <GENERIC_NAME>
Donepezil
$$$$