
 CHEMBL389459

 90 95  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL389459

>  <PubChem CID>
10326920

>  <Formula>
C37H42N6O5

>  <Molecular Weight>
650.780000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCN1C2CC(=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>
C1COCCN1[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/C37H42N6O5/c44-34-22-33(43-15-17-48-18-16-43)37(47)39-24-28(19-25-9-3-1-4-10-25)40-35(45)31(20-26-11-5-2-6-12-26)42-36(46)32(41-34)21-27-23-38-30-14-8-7-13-29(27)30/h1-14,23,28,31-33,38H,15-22,24H2,(H,39,47)(H,40,45)(H,41,44)(H,42,46)/t28-,31+,32+,33-/m1/s1

>  <InChI Key>
JLJWVVBVFWSHGR-KYXYXWHUSA-N

