
 CHEMBL1271640

 72 76  0  0  0  0  0  0  0  0999 V2000
    2.3452    1.1850   -3.6466 C   0  0  0  0  0
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    8.2795   -2.6497   -0.1912 H   0  0  0  0  0
    6.3058   -4.7378   -0.8884 H   0  0  0  0  0
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    8.5743   -0.5347   -6.3086 H   0  0  0  0  0
    9.3157    1.0075   -5.8126 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1271640

>  <PubChem CID>
52949155

>  <Formula>
C32H31NO8

>  <Molecular Weight>
557.599000

>  <IUPAC Name>
3-[(3-carboxyphenyl)methyl]-1-[(6-ethyl-1,3-benzodioxol-5-yl)methyl]-6-(2-methylpropoxy)-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)OCC(C)C)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)OCC(C)C)C(=O)C(=C3C(=O)O)CC5=CC=CC(=C5)C(=O)O)OCO2

>  <InChI Std. ID>
InChI=1S/C32H31NO8/c1-4-20-12-27-28(41-17-40-27)13-22(20)15-33-26-9-8-23(39-16-18(2)3)14-24(26)30(34)25(29(33)32(37)38)11-19-6-5-7-21(10-19)31(35)36/h5-10,12-14,18H,4,11,15-17H2,1-3H3,(H,35,36)(H,37,38)

>  <InChI Key>
ASYDIUHFIWWNJR-UHFFFAOYSA-N

