
 MLS002180522

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    1.1147    4.5412   -3.3385 O   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS002180522

>  <PubChem CID>
16496658

>  <Formula>
C19H21ClN2O4S

>  <Molecular Weight>
408.897000

>  <IUPAC Name>
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCN(C1)C(=O)COC(=O)CNC(=O)C2=C(C3=CC=CC=C3S2)Cl

>  <Isomeric SMILES>
CC1CCCN(C1)C(=O)COC(=O)CNC(=O)C2=C(C3=CC=CC=C3S2)Cl

>  <InChI Std. ID>
InChI=1S/C19H21ClN2O4S/c1-12-5-4-8-22(10-12)15(23)11-26-16(24)9-21-19(25)18-17(20)13-6-2-3-7-14(13)27-18/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,21,25)

>  <InChI Key>
BFTJPLMVCCCXAU-UHFFFAOYSA-N

