
 CHEMBL3401688

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

>  <Chemical Name>
CHEMBL3401688

>  <PubChem CID>
23124707

>  <Formula>
C31H35NO6

>  <Molecular Weight>
517.622000

>  <IUPAC Name>
4-(3-carboxypropyl)-8-[2-[4-(4-phenylbutoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(OC2=C(C=CC=C2N1CCCC(=O)O)CCC3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1C(OC2=C(C=CC=C2N1CCCC(=O)O)CCC3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C31H35NO6/c33-29(34)13-7-20-32-22-28(31(35)36)38-30-25(11-6-12-27(30)32)17-14-24-15-18-26(19-16-24)37-21-5-4-10-23-8-2-1-3-9-23/h1-3,6,8-9,11-12,15-16,18-19,28H,4-5,7,10,13-14,17,20-22H2,(H,33,34)(H,35,36)

>  <InChI Key>
VPFOHIYIIWYFQD-UHFFFAOYSA-N

