
 CHEMBL2058391

 60 62  0  0  0  0  0  0  0  0999 V2000
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    4.1467    4.6816   -1.4419 H   0  0  0  0  0
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    3.2669    7.6115   -1.5309 H   0  0  0  0  0
    5.3059    8.2262   -0.4056 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2058391

>  <PubChem CID>
62706349

>  <Formula>
C21H32N2O4S

>  <Molecular Weight>
408.557000

>  <IUPAC Name>
tert-butyl 4-[3-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)amino]propyl]piperidine-1-carboxylate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CCCNC2=CC3=C(C=C2)S(=O)(=O)CC3

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)CCCNC2=CC3=C(C=C2)S(=O)(=O)CC3

>  <InChI Std. ID>
InChI=1S/C21H32N2O4S/c1-21(2,3)27-20(24)23-12-8-16(9-13-23)5-4-11-22-18-6-7-19-17(15-18)10-14-28(19,25)26/h6-7,15-16,22H,4-5,8-14H2,1-3H3

>  <InChI Key>
CYNURBUBXQDYMK-UHFFFAOYSA-N

