
 CHEMBL3342953

 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3342953

>  <PubChem CID>
23124672

>  <Formula>
C31H32N2O8

>  <Molecular Weight>
560.603000

>  <IUPAC Name>
4-(4-carboxybutanoyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(OC2=C(N1C(=O)CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1C(OC2=C(N1C(=O)CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C31H32N2O8/c34-27(13-7-14-28(35)36)33-20-26(31(38)39)41-29-24(11-6-12-25(29)33)32-30(37)22-15-17-23(18-16-22)40-19-5-4-10-21-8-2-1-3-9-21/h1-3,6,8-9,11-12,15-18,26H,4-5,7,10,13-14,19-20H2,(H,32,37)(H,35,36)(H,38,39)

>  <InChI Key>
WJAVSSKFTCSRBJ-UHFFFAOYSA-N

