
 CHEMBL2028847

113119  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2028847

>  <PubChem CID>
70696206

>  <Formula>
C42H55N9O7

>  <Molecular Weight>
797.958000

>  <IUPAC Name>


>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC2C(C1)CC3N2C(=O)C4CC5=CC=CC=C5CN4C(=O)C(NC(=O)C6CC7=CC=CC=C7CN6C(=O)CCCNC(=O)C(NC3=O)CCCN=C(N)N)CO

>  <Isomeric SMILES>
C1CCC2C(C1)C[C@@H]3N2C(=O)[C@H]4CC5=CC=CC=C5CN4C(=O)[C@@H](NC(=O)[C@@H]6CC7=CC=CC=C7CN6C(=O)CCCNC(=O)[C@@H](NC3=O)CCCN=C(N)N)CO

>  <InChI Std. ID>
InChI=1S/C42H55N9O7/c43-42(44)46-18-7-14-30-37(54)45-17-8-16-36(53)49-22-28-12-3-1-9-25(28)19-33(49)38(55)48-31(24-52)40(57)50-23-29-13-4-2-10-26(29)20-35(50)41(58)51-32-15-6-5-11-27(32)21-34(51)39(56)47-30/h1-4,9-10,12-13,27,30-35,52H,5-8,11,14-24H2,(H,45,54)(H,47,56)(H,48,55)(H4,43,44,46)/t27?,30-,31-,32?,33-,34-,35+/m0/s1

>  <InChI Key>
JXXBOIMAFMXMBZ-ADBBAJODSA-N

