
 CHEMBL3401692

 68 71  0  0  0  0  0  0  0  0999 V2000
    6.0941   -1.6915   -0.2399 C   0  0  0  0  0
    5.3898   -2.8412   -0.9520 C   0  0  0  0  0
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    5.1477    0.9400   -2.1543 H   0  0  0  0  0
    6.3801   -0.2821   -2.3814 H   0  0  0  0  0
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   -7.3485  -11.0820    1.1356 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
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  2 40  1  0  0  0
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  9 10  1  0  0  0
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 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
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 36 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3401692

>  <PubChem CID>
118728613

>  <Formula>
C29H32N2O5

>  <Molecular Weight>
488.584000

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

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COC2=C(N1CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4

>  <Isomeric SMILES>
C1COC2=C(N1CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H32N2O5/c32-27(33)13-7-18-31-19-21-36-28-25(11-6-12-26(28)31)30-29(34)23-14-16-24(17-15-23)35-20-5-4-10-22-8-2-1-3-9-22/h1-3,6,8-9,11-12,14-17H,4-5,7,10,13,18-21H2,(H,30,34)(H,32,33)

>  <InChI Key>
ARUCJFURQFDXML-UHFFFAOYSA-N

