
 CHEMBL3403187

 72 75  0  0  0  0  0  0  0  0999 V2000
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    6.1667   -1.3746    1.7531 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3403187

>  <PubChem CID>
11455387

>  <Formula>
C31H33NO7

>  <Molecular Weight>
531.605000

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

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(OC2=C(C=CC=C2N1CCCC(=O)O)C=CC3=CC=C(C=C3)OCCCCOC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1C(OC2=C(C=CC=C2N1CCCC(=O)O)/C=C/C3=CC=C(C=C3)OCCCCOC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C31H33NO7/c33-29(34)12-7-19-32-22-28(31(35)36)39-30-24(8-6-11-27(30)32)16-13-23-14-17-26(18-15-23)38-21-5-4-20-37-25-9-2-1-3-10-25/h1-3,6,8-11,13-18,28H,4-5,7,12,19-22H2,(H,33,34)(H,35,36)/b16-13+

>  <InChI Key>
KQXMBUWEISAGDL-DTQAZKPQSA-N

