
 CHEMBL2028835

106111  0  0  0  0  0  0  0  0999 V2000
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    6.2406    5.4739    6.4913 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2028835

>  <PubChem CID>
70685699

>  <Formula>
C38H53N9O5S

>  <Molecular Weight>
747.960000

>  <IUPAC Name>


>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

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

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

>  <InChI Std. ID>
InChI=1S/C38H53N9O5S/c39-16-6-5-13-27-33(48)45-34(49)28(14-7-17-42-38(40)41)44-35(50)31-20-24-10-3-4-15-30(24)47(31)37(52)32-19-23-9-1-2-11-25(23)22-46(32)36(51)29(43-27)21-26-12-8-18-53-26/h1-2,8-9,11-12,18,24,27-32,43H,3-7,10,13-17,19-22,39H2,(H,44,50)(H4,40,41,42)(H,45,48,49)/t24?,27-,28-,29-,30?,31-,32+/m0/s1

>  <InChI Key>
MBPVODNFTHTIGK-KYLHHWQISA-N

