
 CHEMBL3403186

 73 77  0  0  0  0  0  0  0  0999 V2000
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    0.9917   -8.8957    2.4066 H   0  0  0  0  0
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   -3.3423   -9.6228    2.7114 H   0  0  0  0  0
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    7.1855   -1.2979    2.7690 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3403186

>  <PubChem CID>
11261220

>  <Formula>
C31H33N5O4

>  <Molecular Weight>
539.636000

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

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(OC2=C(C=CC=C2N1CCCC(=O)O)C=CC3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C5=NNN=N5

>  <Isomeric SMILES>
C1C(OC2=C(C=CC=C2N1CCCC(=O)O)/C=C/C3=CC=C(C=C3)OCCCCC4=CC=CC=C4)C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C31H33N5O4/c37-29(38)13-7-20-36-22-28(31-32-34-35-33-31)40-30-25(11-6-12-27(30)36)17-14-24-15-18-26(19-16-24)39-21-5-4-10-23-8-2-1-3-9-23/h1-3,6,8-9,11-12,14-19,28H,4-5,7,10,13,20-22H2,(H,37,38)(H,32,33,34,35)/b17-14+

>  <InChI Key>
ULSLRSDZZLBPFE-SAPNQHFASA-N

