
 CHEMBL418546

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.5172   -3.8045    1.5429 C   0  0  0  0  0
    2.6503   -4.4053    2.3197 C   0  0  0  0  0
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   11.7658   -0.4362    1.2599 C   0  0  0  0  0
   11.1050    0.1759    0.1137 N   0  0  0  0  0
    9.8723    0.9187    0.3772 C   0  0  0  0  0
    9.4635    0.9200    1.8477 C   0  0  0  0  0
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   11.9796    1.4232   -3.2574 N   0  0  0  0  0
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   12.3261    3.4249   -2.1083 O   0  0  0  0  0
    5.4263   -1.8389    3.6713 O   0  0  0  0  0
    1.8184   -2.8541    1.0904 H   0  0  0  0  0
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    6.5560   -3.1512    1.5509 H   0  0  0  0  0
    7.3677   -4.3733    2.5421 H   0  0  0  0  0
    8.7009   -2.6207    3.5725 H   0  0  0  0  0
    9.4253   -0.3629    3.5541 H   0  0  0  0  0
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    9.0891    0.4899   -0.2566 H   0  0  0  0  0
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 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL418546

>  <PubChem CID>
44271208

>  <Formula>
C23H25ClN4O4S

>  <Molecular Weight>
488.987000

>  <IUPAC Name>
1-[2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetyl]-N-[2-hydroxy-2-(6-methylpyridin-2-yl)ethyl]piperidine-4-carboxamide

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC(=CC=C1)C(CNC(=O)C2CCN(CC2)C(=O)CN3C4=C(C=CC(=C4)Cl)SC3=O)O

>  <Isomeric SMILES>
CC1=NC(=CC=C1)C(CNC(=O)C2CCN(CC2)C(=O)CN3C4=C(C=CC(=C4)Cl)SC3=O)O

>  <InChI Std. ID>
InChI=1S/C23H25ClN4O4S/c1-14-3-2-4-17(26-14)19(29)12-25-22(31)15-7-9-27(10-8-15)21(30)13-28-18-11-16(24)5-6-20(18)33-23(28)32/h2-6,11,15,19,29H,7-10,12-13H2,1H3,(H,25,31)

>  <InChI Key>
BRTWAQQFMHMIDO-UHFFFAOYSA-N

