
 CHEMBL329758

 77 80  0  0  0  0  0  0  0  0999 V2000
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   16.4769    2.1063    9.5897 H   0  0  0  0  0
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   14.3972   -1.6225    9.6487 H   0  0  0  0  0
   14.4389   -2.7448   11.8451 H   0  0  0  0  0
   16.1277   -2.1194   13.5623 H   0  0  0  0  0
   19.5853   -0.2299   14.3891 H   0  0  0  0  0
   18.2941   -1.4017   14.5228 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL329758

>  <PubChem CID>
11169752

>  <Formula>
C31H32Cl2N6O6

>  <Molecular Weight>
655.533000

>  <IUPAC Name>
(E)-3-(6-acetamidopyridin-3-yl)-N-[2-[2,4-dichloro-3-[[2-methoxy-1-(2-methoxyethyl)benzimidazol-4-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]prop-2-enamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)NC1=NC=C(C=C1)C=CC(=O)NCC(=O)N(C)C2=C(C(=C(C=C2)Cl)COC3=CC=CC4=C3N=C(N4CCOC)OC)Cl

>  <Isomeric SMILES>
CC(=O)NC1=NC=C(C=C1)/C=C/C(=O)NCC(=O)N(C)C2=C(C(=C(C=C2)Cl)COC3=CC=CC4=C3N=C(N4CCOC)OC)Cl

>  <InChI Std. ID>
InChI=1S/C31H32Cl2N6O6/c1-19(40)36-26-12-8-20(16-34-26)9-13-27(41)35-17-28(42)38(2)23-11-10-22(32)21(29(23)33)18-45-25-7-5-6-24-30(25)37-31(44-4)39(24)14-15-43-3/h5-13,16H,14-15,17-18H2,1-4H3,(H,35,41)(H,34,36,40)/b13-9+

>  <InChI Key>
FFBBRBMZBZYBQC-UKTHLTGXSA-N

