
 CHEMBL3808985

 58 62  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3808985

>  <PubChem CID>
127043237

>  <Formula>
C29H22ClN3O3

>  <Molecular Weight>
495.963000

>  <IUPAC Name>
3-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxopropyl]-1H-indole-2-carboxylic acid

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=C(N2)C(=O)O)CCC(=O)NC3=CC=CC(=C3)C=CC4=NC5=C(C=CC(=C5)Cl)C=C4

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=C(N2)C(=O)O)CCC(=O)NC3=CC=CC(=C3)/C=C/C4=NC5=C(C=CC(=C5)Cl)C=C4

>  <InChI Std. ID>
InChI=1S/C29H22ClN3O3/c30-20-11-9-19-10-13-21(31-26(19)17-20)12-8-18-4-3-5-22(16-18)32-27(34)15-14-24-23-6-1-2-7-25(23)33-28(24)29(35)36/h1-13,16-17,33H,14-15H2,(H,32,34)(H,35,36)/b12-8+

>  <InChI Key>
UCODOAJGJJPFLY-XYOKQWHBSA-N

