
 CHEMBL3342959

 74 77  0  0  0  0  0  0  0  0999 V2000
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    0.7629   -9.4324    0.2282 H   0  0  0  0  0
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  1  2  1  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3342959

>  <PubChem CID>
11307317

>  <Formula>
C31H34N2O7

>  <Molecular Weight>
546.620000

>  <IUPAC Name>
4-(3-carboxypropyl)-8-[[4-(5-phenylpentoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

>  <XlogP>
5.3

>  <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)OCCCCCC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
C1C(OC2=C(N1CCCC(=O)O)C=CC=C2NC(=O)C3=CC=C(C=C3)OCCCCCC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C31H34N2O7/c34-28(35)14-8-19-33-21-27(31(37)38)40-29-25(12-7-13-26(29)33)32-30(36)23-15-17-24(18-16-23)39-20-6-2-5-11-22-9-3-1-4-10-22/h1,3-4,7,9-10,12-13,15-18,27H,2,5-6,8,11,14,19-21H2,(H,32,36)(H,34,35)(H,37,38)

>  <InChI Key>
BYTUMFJCBKNJKZ-UHFFFAOYSA-N

