
 CHEMBL1271691

 72 76  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1271691

>  <PubChem CID>
52944083

>  <Formula>
C32H31NO8

>  <Molecular Weight>
557.599000

>  <IUPAC Name>
6-butan-2-yloxy-3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-4-oxoquinoline-2-carboxylic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC1=CC2=C(C=C1CN3C4=C(C=C(C=C4)OC(C)CC)C(=O)C(=C3C(=O)O)CC5=CC=CC(=C5)C(=O)O)OCO2

>  <Isomeric SMILES>
CCC1=CC2=C(C=C1CN3C4=C(C=C(C=C4)OC(C)CC)C(=O)C(=C3C(=O)O)CC5=CC=CC(=C5)C(=O)O)OCO2

>  <InChI Std. ID>
InChI=1S/C32H31NO8/c1-4-18(3)41-23-9-10-26-24(15-23)30(34)25(12-19-7-6-8-21(11-19)31(35)36)29(32(37)38)33(26)16-22-14-28-27(39-17-40-28)13-20(22)5-2/h6-11,13-15,18H,4-5,12,16-17H2,1-3H3,(H,35,36)(H,37,38)

>  <InChI Key>
BLQQLPGJOJAEKZ-UHFFFAOYSA-N

