
 CHEMBL223644

 91 96  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL223644

>  <PubChem CID>
11491576

>  <Formula>
C37H43N7O4

>  <Molecular Weight>
649.796000

>  <IUPAC Name>
(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-12-piperazin-1-yl-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1)C2CC(=O)NC(C(=O)NC(C(=O)NC(CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65

>  <Isomeric SMILES>
C1CN(CCN1)[C@@H]2CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65

>  <InChI Std. ID>
InChI=1S/C37H43N7O4/c45-34-22-33(44-17-15-38-16-18-44)37(48)40-24-28(19-25-9-3-1-4-10-25)41-35(46)31(20-26-11-5-2-6-12-26)43-36(47)32(42-34)21-27-23-39-30-14-8-7-13-29(27)30/h1-14,23,28,31-33,38-39H,15-22,24H2,(H,40,48)(H,41,46)(H,42,45)(H,43,47)/t28-,31+,32+,33-/m1/s1

>  <InChI Key>
DETYPVYSWRSMQR-KYXYXWHUSA-N

