
 CHEMBL3403188

 71 74  0  0  0  0  0  0  0  0999 V2000
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    0.4195   -2.2071    3.0209 C   0  0  0  0  0
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    8.9038   -1.2300   -1.1825 H   0  0  0  0  0
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   19.1012   -2.8244   -4.1083 H   0  0  0  0  0
   18.1115   -0.7691   -3.2931 H   0  0  0  0  0
   15.9640   -0.7883   -2.0867 H   0  0  0  0  0
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  1  2  2  0  0  0
  1  6  1  0  0  0
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  2  3  1  0  0  0
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  3  4  2  0  0  0
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 29 32  1  0  0  0
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 32 33  2  0  0  0
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 35 36  1  0  0  0
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 36 37  1  0  0  0
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 37 38  1  0  0  0
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 38 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3403188

>  <PubChem CID>
118729614

>  <Formula>
C32H31NO7

>  <Molecular Weight>
541.600000

>  <IUPAC Name>
1-(3-carboxypropyl)-4-oxo-5-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoline-3-carboxylic acid

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)OCCCCOC2=CC=C(C=C2)C=CC3=C4C(=CC=C3)N(C=C(C4=O)C(=O)O)CCCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)OCCCCOC2=CC=C(C=C2)/C=C/C3=C4C(=CC=C3)N(C=C(C4=O)C(=O)O)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C32H31NO7/c34-29(35)12-7-19-33-22-27(32(37)38)31(36)30-24(8-6-11-28(30)33)16-13-23-14-17-26(18-15-23)40-21-5-4-20-39-25-9-2-1-3-10-25/h1-3,6,8-11,13-18,22H,4-5,7,12,19-21H2,(H,34,35)(H,37,38)/b16-13+

>  <InChI Key>
FKMWHFNAFDBNRL-DTQAZKPQSA-N

