
 CHEMBL2067967

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

>  <Chemical Name>
CHEMBL2067967

>  <PubChem CID>
70697029

>  <Formula>
C45H56N6O12

>  <Molecular Weight>
872.973000

>  <IUPAC Name>
5-[[(2S)-2-[[6-[1-adamantylmethyl(methyl)carbamoyl]-1H-benzimidazole-5-carbonyl]amino]-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(CC12CC3CC(C1)CC(C3)C2)C(=O)C4=CC5=C(C=C4C(=O)NC(CC6=CC=CC=C6)C(=O)NC7=CC(=CC(=C7)C(=O)O)C(=O)O)N=CN5

>  <Isomeric SMILES>
CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CN(CC12CC3CC(C1)CC(C3)C2)C(=O)C4=CC5=C(C=C4C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)NC7=CC(=CC(=C7)C(=O)O)C(=O)O)N=CN5

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

>  <InChI Key>
AKOFALBWDOZICC-CEGCGHHPSA-N

