
 CHEMBL2067951

119124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2067951

>  <PubChem CID>
70694973

>  <Formula>
C45H56N6O12

>  <Molecular Weight>
872.973000

>  <IUPAC Name>
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-3H-benzimidazole-5-carbonyl]-methylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CNCC(C(C(C(CO)O)O)O)O.CN(C(CC1=CC=CC=C1)C(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)O)C(=O)C3=CC4=C(C=C3C(=O)NCC56CC7CC(C5)CC(C7)C6)N=CN4

>  <Isomeric SMILES>
CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CN([C@@H](CC1=CC=CC=C1)C(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)O)C(=O)C3=CC4=C(C=C3C(=O)NCC56CC7CC(C5)CC(C7)C6)N=CN4

>  <InChI Std. ID>
InChI=1S/C38H39N5O7.C7H17NO5/c1-43(32(10-21-5-3-2-4-6-21)34(45)42-27-12-25(36(47)48)11-26(13-27)37(49)50)35(46)29-15-31-30(40-20-41-31)14-28(29)33(44)39-19-38-16-22-7-23(17-38)9-24(8-22)18-38;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-6,11-15,20,22-24,32H,7-10,16-19H2,1H3,(H,39,44)(H,40,41)(H,42,45)(H,47,48)(H,49,50);4-13H,2-3H2,1H3/t22?,23?,24?,32-,38?;4-,5+,6+,7+/m00/s1

>  <InChI Key>
FGVFLZASMKGQLN-CEGCGHHPSA-N

