
 CHEMBL137344

 68 71  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL137344

>  <PubChem CID>
9982536

>  <Formula>
C27H34N4O2S

>  <Molecular Weight>
478.655000

>  <IUPAC Name>
(2S,5R)-5-(4-aminobutyl)-2-(1H-indol-3-ylmethyl)-7-(2-phenylethyl)-1,4,7-thiadiazonane-3,6-dione

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CSC(C(=O)NC(C(=O)N1CCC2=CC=CC=C2)CCCCN)CC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
C1CS[C@H](C(=O)N[C@@H](C(=O)N1CCC2=CC=CC=C2)CCCCN)CC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C27H34N4O2S/c28-14-7-6-12-24-27(33)31(15-13-20-8-2-1-3-9-20)16-17-34-25(26(32)30-24)18-21-19-29-23-11-5-4-10-22(21)23/h1-5,8-11,19,24-25,29H,6-7,12-18,28H2,(H,30,32)/t24-,25+/m1/s1

>  <InChI Key>
AAFBBYLIBYKZEB-RPBOFIJWSA-N

