
 CHEMBL166827

 87 90  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL166827

>  <PubChem CID>
9918479

>  <Formula>
C32H40Cl4N4O6S

>  <Molecular Weight>
750.554000

>  <IUPAC Name>
3-[(Z)-[1-[(3,5-dichlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)-5-[4-(2-oxopiperidin-1-yl)piperidin-1-yl]pentan-2-ylidene]amino]oxypropane-1-sulfonic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(CC(=NOCCCS(=O)(=O)O)C(CCN1CCC(CC1)N2CCCCC2=O)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC(=C4)Cl)Cl

>  <Isomeric SMILES>
CN(C/C(=N\OCCCS(=O)(=O)O)/C(CCN1CCC(CC1)N2CCCCC2=O)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4=CC(=CC(=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C32H40Cl4N4O6S/c1-38(32(42)23-17-24(33)20-25(34)18-23)21-30(37-46-15-4-16-47(43,44)45)27(22-6-7-28(35)29(36)19-22)10-14-39-12-8-26(9-13-39)40-11-3-2-5-31(40)41/h6-7,17-20,26-27H,2-5,8-16,21H2,1H3,(H,43,44,45)/b37-30+

>  <InChI Key>
AEJFLHAKYANRRV-GGFUHWEBSA-N

