
 CHEMBL3808880

 56 60  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3808880

>  <PubChem CID>
127043049

>  <Formula>
C29H18Cl3N3O3

>  <Molecular Weight>
562.831000

>  <IUPAC Name>
4,6-dichloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid

>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC(=C1)NC(=O)C=CC2=C(NC3=CC(=CC(=C32)Cl)Cl)C(=O)O)C=CC4=NC5=C(C=CC(=C5)Cl)C=C4

>  <Isomeric SMILES>
C1=CC(=CC(=C1)NC(=O)/C=C/C2=C(NC3=CC(=CC(=C32)Cl)Cl)C(=O)O)/C=C/C4=NC5=C(C=CC(=C5)Cl)C=C4

>  <InChI Std. ID>
InChI=1S/C29H18Cl3N3O3/c30-18-7-5-17-6-9-20(33-24(17)14-18)8-4-16-2-1-3-21(12-16)34-26(36)11-10-22-27-23(32)13-19(31)15-25(27)35-28(22)29(37)38/h1-15,35H,(H,34,36)(H,37,38)/b8-4+,11-10+

>  <InChI Key>
JMUFNCJAXSBRSD-IBYINHFXSA-N

