
 CHEMBL3809556

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

>  <Chemical Name>
CHEMBL3809556

>  <PubChem CID>
127043241

>  <Formula>
C29H19Cl2N3O3

>  <Molecular Weight>
528.389000

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

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC(=C1)NC(=O)C=CC2=C(NC3=C2C=C(C=C3)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=C2C=C(C=C3)Cl)C(=O)O)/C=C/C4=NC5=C(C=CC(=C5)Cl)C=C4

>  <InChI Std. ID>
InChI=1S/C29H19Cl2N3O3/c30-19-8-12-25-24(15-19)23(28(34-25)29(36)37)11-13-27(35)33-22-3-1-2-17(14-22)4-9-21-10-6-18-5-7-20(31)16-26(18)32-21/h1-16,34H,(H,33,35)(H,36,37)/b9-4+,13-11+

>  <InChI Key>
NNGUADDTNRXMDU-VFBBEJETSA-N

