
 MLS001002995

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    4.3850    4.6589    4.1027 N   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS001002995

>  <PubChem CID>
4261263

>  <Formula>
C21H21N3O4S2

>  <Molecular Weight>
443.536000

>  <IUPAC Name>
N-(4-morpholin-4-ylsulfonylphenyl)-2-quinolin-8-ylsulfanylacetamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1COCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=O)CSC3=CC=CC4=C3N=CC=C4

>  <Isomeric SMILES>
C1COCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=O)CSC3=CC=CC4=C3N=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H21N3O4S2/c25-20(15-29-19-5-1-3-16-4-2-10-22-21(16)19)23-17-6-8-18(9-7-17)30(26,27)24-11-13-28-14-12-24/h1-10H,11-15H2,(H,23,25)

>  <InChI Key>
QPVPCRMOVBLWQG-UHFFFAOYSA-N

