
 CHEMBL371718

132135  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL371718

>  <PubChem CID>
11714901

>  <Formula>
C46H70Cl2N6O8

>  <Molecular Weight>
906.000000

>  <IUPAC Name>
2-[4-[2-[[12-[2-[1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidin-4-yl]ethylamino]-12-oxododecanoyl]amino]ethyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CCC(CC2)CCNC(=O)CCCCCCCCCCC(=O)NCCC3CCN(CC3)CCOC(=O)C4=CC(=C(C=C4OC)N)Cl)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CCC(CC2)CCNC(=O)CCCCCCCCCCC(=O)NCCC3CCN(CC3)CCOC(=O)C4=CC(=C(C=C4OC)N)Cl)Cl)N

>  <InChI Std. ID>
InChI=1S/C46H70Cl2N6O8/c1-59-41-31-39(49)37(47)29-35(41)45(57)61-27-25-53-21-15-33(16-22-53)13-19-51-43(55)11-9-7-5-3-4-6-8-10-12-44(56)52-20-14-34-17-23-54(24-18-34)26-28-62-46(58)36-30-38(48)40(50)32-42(36)60-2/h29-34H,3-28,49-50H2,1-2H3,(H,51,55)(H,52,56)

>  <InChI Key>
BEBWFSLBSVUCNK-UHFFFAOYSA-N

