
 CHEMBL238057

 55 58  0  0  0  0  0  0  0  0999 V2000
    8.7344    0.7162    5.8964 C   0  0  0  0  0
    7.8871    0.4246    4.6686 C   0  0  0  0  0
    7.5069    1.6744    4.1013 O   0  0  0  0  0
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    7.2722   -0.2548   -0.4870 C   0  0  0  0  0
    6.2157   -1.2799   -0.5220 N   0  0  0  0  0
    4.9082   -0.7772   -0.9704 C   0  0  0  0  0
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    6.6137   -2.4233   -1.3587 C   0  0  0  0  0
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    3.3145   -2.2946   -4.4080 C   0  0  0  0  0
    3.1655   -1.2416   -5.1752 N   0  0  0  0  0
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    0.2926   -0.6011   -7.4763 C   0  0  0  0  0
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    2.0548   -3.4609   -4.5133 S   0  0  0  0  0
    6.5442    4.1434    3.0397 O   0  0  0  0  0
    7.5020    4.4028    4.0587 C   0  0  0  0  0
    8.9648   -0.2046    6.4390 H   0  0  0  0  0
    8.2301    1.4159    6.5697 H   0  0  0  0  0
    9.6771    1.1857    5.5953 H   0  0  0  0  0
    6.9817   -0.1227    4.9547 H   0  0  0  0  0
    8.4941   -0.1889    3.9973 H   0  0  0  0  0
    6.0441    4.1244    0.5949 H   0  0  0  0  0
    6.3364    2.2734   -0.9993 H   0  0  0  0  0
    7.6173   -0.2937    2.1808 H   0  0  0  0  0
    8.2190   -0.7292   -0.1930 H   0  0  0  0  0
    7.4661    0.1749   -1.4770 H   0  0  0  0  0
    4.5737    0.0560   -0.3426 H   0  0  0  0  0
    4.1608   -1.5643   -0.8028 H   0  0  0  0  0
    3.8520   -0.0562   -2.7012 H   0  0  0  0  0
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    7.5885   -2.8071   -1.0327 H   0  0  0  0  0
    4.2362   -3.1911   -2.8329 H   0  0  0  0  0
    2.0617    0.5398   -6.9737 H   0  0  0  0  0
   -0.0836    0.1434   -8.1745 H   0  0  0  0  0
   -1.3568   -1.9430   -7.7909 H   0  0  0  0  0
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    7.5288    5.4857    4.2166 H   0  0  0  0  0
    8.5130    4.0887    3.7769 H   0  0  0  0  0
    7.1887    3.9444    5.0012 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
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 15 16  1  0  0  0
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 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL238057

>  <PubChem CID>
24740748

>  <Formula>
C22H27N3O2S

>  <Molecular Weight>
397.537000

>  <IUPAC Name>
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC=CC=C4S3)OC

>  <Isomeric SMILES>
CCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC=CC=C4S3)OC

>  <InChI Std. ID>
InChI=1S/C22H27N3O2S/c1-3-27-20-14-16(8-9-19(20)26-2)15-25-12-10-17(11-13-25)23-22-24-18-6-4-5-7-21(18)28-22/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,23,24)

>  <InChI Key>
AZFULYRYQKRUCE-UHFFFAOYSA-N

