
 CHEMBL2028849

109114  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2028849

>  <PubChem CID>
70696207

>  <Formula>
C39H53N9O7S

>  <Molecular Weight>
791.969000

>  <IUPAC Name>


>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CCC2C(C1)CC3N2C(=O)C4CC5=CC=CC=C5CN4C(=O)C(NC(=O)C(NC(=O)CCCNC(=O)C(NC3=O)CCCN=C(N)N)CC6=CC=CS6)CO

>  <Isomeric SMILES>
C1CCC2C(C1)C[C@@H]3N2C(=O)[C@H]4CC5=CC=CC=C5CN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCNC(=O)[C@@H](NC3=O)CCCN=C(N)N)CC6=CC=CS6)CO

>  <InChI Std. ID>
InChI=1S/C39H53N9O7S/c40-39(41)43-16-5-12-27-34(51)42-15-6-14-33(50)44-28(20-26-11-7-17-56-26)35(52)46-29(22-49)37(54)47-21-25-10-2-1-8-23(25)18-32(47)38(55)48-30-13-4-3-9-24(30)19-31(48)36(53)45-27/h1-2,7-8,10-11,17,24,27-32,49H,3-6,9,12-16,18-22H2,(H,42,51)(H,44,50)(H,45,53)(H,46,52)(H4,40,41,43)/t24?,27-,28-,29-,30?,31-,32+/m0/s1

>  <InChI Key>
BSXXRIAENCZQGA-KYLHHWQISA-N

