
 CHEMBL3597619

 72 75  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3597619

>  <PubChem CID>
122183754

>  <Formula>
C33H32ClNO5

>  <Molecular Weight>
558.071000

>  <IUPAC Name>
3-[3-(carboxymethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-1-yl]propanoic acid

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=C1Cl)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=CC=C3)C(=C(N4CCC(=O)O)C)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC=C1Cl)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=CC=C3)C(=C(N4CCC(=O)O)C)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C33H32ClNO5/c1-22-25(8-6-11-30(22)34)7-3-4-20-40-27-16-13-24(14-17-27)12-15-26-9-5-10-28-29(21-32(38)39)23(2)35(33(26)28)19-18-31(36)37/h5-6,8-11,13-14,16-17H,3-4,7,18-21H2,1-2H3,(H,36,37)(H,38,39)

>  <InChI Key>
VWQZNSNDHXIKHH-UHFFFAOYSA-N

