
 CHEMBL298551

 86 92  0  0  0  0  0  0  0  0999 V2000
    2.0631    0.6799   -1.2248 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL298551

>  <PubChem CID>
10842269

>  <Formula>
C37H36FN5O7

>  <Molecular Weight>
681.721000

>  <IUPAC Name>
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=CC5=C(C=C4C(=O)NC(CC6=CC=CC=C6F)C(=O)NC7=CC(=CC(=C7)C(=O)O)C(=O)O)N=CN5

>  <Isomeric SMILES>
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=CC5=C(C=C4C(=O)N[C@@H](CC6=CC=CC=C6F)C(=O)NC7=CC(=CC(=C7)C(=O)O)C(=O)O)N=CN5

>  <InChI Std. ID>
InChI=1S/C37H36FN5O7/c38-28-4-2-1-3-22(28)11-31(34(46)42-25-9-23(35(47)48)8-24(10-25)36(49)50)43-33(45)27-13-30-29(40-18-41-30)12-26(27)32(44)39-17-37-14-19-5-20(15-37)7-21(6-19)16-37/h1-4,8-10,12-13,18-21,31H,5-7,11,14-17H2,(H,39,44)(H,40,41)(H,42,46)(H,43,45)(H,47,48)(H,49,50)/t19?,20?,21?,31-,37?/m0/s1

>  <InChI Key>
DTIUNJKXSTZBDT-PFSRLBQRSA-N

