
 CHEMBL3401689

 73 77  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3401689

>  <PubChem CID>
11398820

>  <Formula>
C30H32N6O5

>  <Molecular Weight>
556.623000

>  <IUPAC Name>
4-[8-[[4-(4-phenylbutoxy)benzoyl]amino]-2-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid

>  <XlogP>
4.2

>  <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)C5=NNN=N5

>  <Isomeric SMILES>
C1C(OC2=C(N1CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C30H32N6O5/c37-27(38)13-7-18-36-20-26(29-32-34-35-33-29)41-28-24(11-6-12-25(28)36)31-30(39)22-14-16-23(17-15-22)40-19-5-4-10-21-8-2-1-3-9-21/h1-3,6,8-9,11-12,14-17,26H,4-5,7,10,13,18-20H2,(H,31,39)(H,37,38)(H,32,33,34,35)

>  <InChI Key>
ODBOCKWNRNDVQH-UHFFFAOYSA-N

