
 CHEMBL3342957

 77 80  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3342957

>  <PubChem CID>
23124775

>  <Formula>
C32H36N2O7

>  <Molecular Weight>
560.647000

>  <IUPAC Name>
4-(5-carboxypentyl)-8-[[4-(4-phenylbutoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(OC2=C(N1CCCCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1C(OC2=C(N1CCCCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C32H36N2O7/c35-29(36)15-5-2-7-20-34-22-28(32(38)39)41-30-26(13-9-14-27(30)34)33-31(37)24-16-18-25(19-17-24)40-21-8-6-12-23-10-3-1-4-11-23/h1,3-4,9-11,13-14,16-19,28H,2,5-8,12,15,20-22H2,(H,33,37)(H,35,36)(H,38,39)

>  <InChI Key>
AJWHKNGJIRLMHT-UHFFFAOYSA-N

