
 MLS-0435537.0001

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M  END

>  <Chemical Name>
MLS-0435537.0001

>  <PubChem CID>
16305071

>  <Formula>
C21H26N2O5S2

>  <Molecular Weight>
450.568000

>  <IUPAC Name>
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)C3=CC4=C(S3)CCCCC4

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)C3=CC4=C(S3)CCCCC4

>  <InChI Std. ID>
InChI=1S/C21H26N2O5S2/c1-27-18-8-7-16(30(25,26)23-9-11-28-12-10-23)14-17(18)22-21(24)20-13-15-5-3-2-4-6-19(15)29-20/h7-8,13-14H,2-6,9-12H2,1H3,(H,22,24)

>  <InChI Key>
BZXFRVYHKUFYBJ-UHFFFAOYSA-N

