
 CHEMBL382543

111114  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL382543

>  <PubChem CID>
11629240

>  <Formula>
C39H56Cl2N6O8

>  <Molecular Weight>
807.811000

>  <IUPAC Name>
2-[4-[[[7-[[1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidin-4-yl]methylamino]-7-oxoheptanoyl]amino]methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CCC(CC2)CNC(=O)CCCCCC(=O)NCC3CCN(CC3)CCOC(=O)C4=CC(=C(C=C4OC)N)Cl)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CCC(CC2)CNC(=O)CCCCCC(=O)NCC3CCN(CC3)CCOC(=O)C4=CC(=C(C=C4OC)N)Cl)Cl)N

>  <InChI Std. ID>
InChI=1S/C39H56Cl2N6O8/c1-52-34-22-32(42)30(40)20-28(34)38(50)54-18-16-46-12-8-26(9-13-46)24-44-36(48)6-4-3-5-7-37(49)45-25-27-10-14-47(15-11-27)17-19-55-39(51)29-21-31(41)33(43)23-35(29)53-2/h20-23,26-27H,3-19,24-25,42-43H2,1-2H3,(H,44,48)(H,45,49)

>  <InChI Key>
BZKYORMHSDKUTC-UHFFFAOYSA-N

