
 CHEMBL2028845

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

>  <Chemical Name>
CHEMBL2028845

>  <PubChem CID>
70681477

>  <Formula>
C39H53N9O6S

>  <Molecular Weight>
775.970000

>  <IUPAC Name>


>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1C(=O)N2CC3=CC=CC=C3CC2C(=O)N4C5CCCCC5CC4C(=O)NC(C(=O)NCCCC(=O)NC(C(=O)N1)CC6=CC=CS6)CCCN=C(N)N

>  <Isomeric SMILES>
C[C@H]1C(=O)N2CC3=CC=CC=C3C[C@@H]2C(=O)N4[C@@H](CC5C4CCCC5)C(=O)N[C@H](C(=O)NCCCC(=O)N[C@H](C(=O)N1)CC6=CC=CS6)CCCN=C(N)N

>  <InChI Std. ID>
InChI=1S/C39H53N9O6S/c1-23-37(53)47-22-26-11-3-2-9-24(26)19-32(47)38(54)48-30-14-5-4-10-25(30)20-31(48)36(52)46-28(13-6-17-43-39(40)41)34(50)42-16-7-15-33(49)45-29(35(51)44-23)21-27-12-8-18-55-27/h2-3,8-9,11-12,18,23,25,28-32H,4-7,10,13-17,19-22H2,1H3,(H,42,50)(H,44,51)(H,45,49)(H,46,52)(H4,40,41,43)/t23-,25?,28-,29-,30?,31-,32+/m0/s1

>  <InChI Key>
IHAQOMVNCFIJEK-PTCQOWCPSA-N

