
 CHEMBL3401691

 85 89  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3401691

>  <PubChem CID>
23124664

>  <Formula>
C36H37N3O8S

>  <Molecular Weight>
671.765000

>  <IUPAC Name>
4-[2-(benzenesulfonylcarbamoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C(OC2=C(N1CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)NS(=O)(=O)C5=CC=CC=C5

>  <Isomeric SMILES>
C1C(OC2=C(N1CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)NS(=O)(=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C36H37N3O8S/c40-33(41)18-10-23-39-25-32(36(43)38-48(44,45)29-14-5-2-6-15-29)47-34-30(16-9-17-31(34)39)37-35(42)27-19-21-28(22-20-27)46-24-8-7-13-26-11-3-1-4-12-26/h1-6,9,11-12,14-17,19-22,32H,7-8,10,13,18,23-25H2,(H,37,42)(H,38,43)(H,40,41)

>  <InChI Key>
LONMDBXVFTVIML-UHFFFAOYSA-N

