
 CHEMBL2067969

118123  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2067969

>  <PubChem CID>
70692935

>  <Formula>
C44H58N6O10

>  <Molecular Weight>
830.980000

>  <IUPAC Name>
6-N-(1-adamantylmethyl)-5-N-[(2S)-1-[3,5-bis(hydroxymethyl)anilino]-1-oxo-3-phenylpropan-2-yl]-1H-benzimidazole-5,6-dicarboxamide;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
12

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CNCC(C(C(C(CO)O)O)O)O.C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=CC5=C(C=C4C(=O)NC(CC6=CC=CC=C6)C(=O)NC7=CC(=CC(=C7)CO)CO)N=CN5

>  <Isomeric SMILES>
CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=CC5=C(C=C4C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)NC7=CC(=CC(=C7)CO)CO)N=CN5

>  <InChI Std. ID>
InChI=1S/C37H41N5O5.C7H17NO5/c43-18-26-9-27(19-44)11-28(10-26)41-36(47)33(12-22-4-2-1-3-5-22)42-35(46)30-14-32-31(39-21-40-32)13-29(30)34(45)38-20-37-15-23-6-24(16-37)8-25(7-23)17-37;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-5,9-11,13-14,21,23-25,33,43-44H,6-8,12,15-20H2,(H,38,45)(H,39,40)(H,41,47)(H,42,46);4-13H,2-3H2,1H3/t23?,24?,25?,33-,37?;4-,5+,6+,7+/m00/s1

>  <InChI Key>
DIMYYMHBIPKRMC-MKWMCNNZSA-N

