
 CHEMBL3342958

 68 71  0  0  0  0  0  0  0  0999 V2000
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   -7.3247   -3.4420    1.5862 H   0  0  0  0  0
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  1  2  1  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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 32 33  2  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3342958

>  <PubChem CID>
23124623

>  <Formula>
C29H30N2O7

>  <Molecular Weight>
518.566000

>  <IUPAC Name>
4-(3-carboxypropyl)-8-[[4-(3-phenylpropoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

>  <XlogP>
4.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(OC2=C(N1CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1C(OC2=C(N1CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H30N2O7/c32-26(33)12-5-17-31-19-25(29(35)36)38-27-23(10-4-11-24(27)31)30-28(34)21-13-15-22(16-14-21)37-18-6-9-20-7-2-1-3-8-20/h1-4,7-8,10-11,13-16,25H,5-6,9,12,17-19H2,(H,30,34)(H,32,33)(H,35,36)

>  <InChI Key>
DOZMGZVZFNWUJS-UHFFFAOYSA-N

