
 CHEMBL169683

 73 76  0  0  0  0  0  0  0  0999 V2000
    0.0441    2.6503   -2.2977 C   0  0  0  0  0
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    5.5866    8.6383    1.7990 H   0  0  0  0  0
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    4.9870    9.3837    9.0866 H   0  0  0  0  0
    2.4043    7.3079    6.7780 H   0  0  0  0  0
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   -0.8168    6.6650    0.2935 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL169683

>  <PubChem CID>
9849151

>  <Formula>
C29H36N2O6

>  <Molecular Weight>
508.615000

>  <IUPAC Name>
7-[3-[3-methoxy-2-propyl-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=C(C=CC2=C1OC(CC2)C(=O)O)OCCCOC3=C(C(=C(C=C3)C4=CC=NN4)OC)CCC

>  <Isomeric SMILES>
CCCC1=C(C=CC2=C1OC(CC2)C(=O)O)OCCCOC3=C(C(=C(C=C3)C4=CC=NN4)OC)CCC

>  <InChI Std. ID>
InChI=1S/C29H36N2O6/c1-4-7-21-24(12-9-19-10-13-26(29(32)33)37-27(19)21)35-17-6-18-36-25-14-11-20(23-15-16-30-31-23)28(34-3)22(25)8-5-2/h9,11-12,14-16,26H,4-8,10,13,17-18H2,1-3H3,(H,30,31)(H,32,33)

>  <InChI Key>
AESKNIDTRUWFAG-UHFFFAOYSA-N

