
 CHEMBL2028837

108113  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2028837

>  <PubChem CID>
70692045

>  <Formula>
C38H53N11O5S

>  <Molecular Weight>
775.974000

>  <IUPAC Name>


>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C38H53N11O5S/c39-37(40)43-15-5-12-26-33(51)47-28(20-25-11-7-17-55-25)35(53)48-21-24-10-2-1-8-22(24)18-31(48)36(54)49-29-14-4-3-9-23(29)19-30(49)34(52)46-27(32(50)45-26)13-6-16-44-38(41)42/h1-2,7-8,10-11,17,23,26-31H,3-6,9,12-16,18-21H2,(H,45,50)(H,46,52)(H,47,51)(H4,39,40,43)(H4,41,42,44)/t23?,26-,27-,28-,29?,30-,31+/m0/s1

>  <InChI Key>
PBHZMYCALDXPJH-XRZLVPQGSA-N

