
 CHEMBL65468

 93 99  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  57  -1
M  END

>  <Chemical Name>
CHEMBL65468

>  <PubChem CID>
91934562

>  <Formula>
C39H35F6N8O5-

>  <Molecular Weight>
809.750000

>  <IUPAC Name>
[3,5-bis(trifluoromethyl)phenyl]methyl 2-[[4-hydroxy-1-[1-[4-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)butyl]indole-3-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
C1C(CN(C1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)OCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C(=O)C5=CN(C6=CC=CC=C65)CCCCC7=NN=N[N-]7)O

>  <Isomeric SMILES>
C1C(CN(C1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)OCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C(=O)C5=CN(C6=CC=CC=C65)CCCCC7=NN=N[N-]7)O

>  <InChI Std. ID>
InChI=1S/C39H36F6N8O5/c40-38(41,42)24-13-22(14-25(16-24)39(43,44)45)21-58-37(57)31(15-23-18-46-30-9-3-1-7-27(23)30)47-35(55)33-17-26(54)19-53(33)36(56)29-20-52(32-10-4-2-8-28(29)32)12-6-5-11-34-48-50-51-49-34/h1-4,7-10,13-14,16,18,20,26,31,33,46,54H,5-6,11-12,15,17,19,21H2,(H2,47,48,49,50,51,55)/p-1

>  <InChI Key>
BALUIQVSZLKYRA-UHFFFAOYSA-M

