59823
  CDK     0813212310

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.8597    3.4666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5288   -3.6277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537    0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.6592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    2.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    2.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0537   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1163   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5288   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2913   -2.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1163   -2.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0 
  1 18  1  0  0  0  0 
  2 29  1  0  0  0  0 
  3 14  1  0  0  0  0 
  4 17  1  0  0  0  0 
  4 22  1  0  0  0  0 
  5 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
  5 13  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6 15  1  0  0  0  0 
  6 16  1  0  0  0  0 
  7 16  2  0  0  0  0 
  7 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 17  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 20 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
 22 25  2  0  0  0  0 
 22 26  1  0  0  0  0 
 23 24  2  0  0  0  0 
 25 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
 27 29  2  0  0  0  0 
 28 29  1  0  0  0  0 
M  END
> <ID>
CHEBI:177731

> <NAME>
Sabeluzole

> <STAR>
2

> <IUPAC_NAME>
1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(4-luorophenoxy)propan-2-ol

> <FORMULA>
C22H26FN3O2S

> <MASS>
415.530

> <MONOISOTOPIC_MASS>
415.17298

> <CHARGE>
0

> <SMILES>
S1C(N(C2CCN(CC2)CC(O)COC3=CC=C(F)C=C3)C)=NC=4C1=CC=CC4

> <INCHI>
InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3

> <INCHIKEY>
IGMKTIJBFUMVIN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
104383-17-7

> <CHEMIDPLUS>
104383-17-7

> <KEGG_DRUG_ACCESSION>
D05780

$$$$