
 CHEMBL92545

 72 77  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL92545

>  <PubChem CID>
44325126

>  <Formula>
C31H34N4O2S

>  <Molecular Weight>
526.699000

>  <IUPAC Name>
(6R,10R,11aR)-10-(2-aminoethyl)-6-(1H-indol-3-ylmethyl)-2-(naphthalen-1-ylmethyl)-3,4,9,10,11,11a-hexahydropyrrolo[1,2-d][1,4,7]thiadiazonine-1,7-dione

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CSC(C(=O)N2CC(CC2C(=O)N1CC3=CC=CC4=CC=CC=C43)CCN)CC5=CNC6=CC=CC=C65

>  <Isomeric SMILES>
C1CS[C@@H](C(=O)N2C[C@@H](C[C@@H]2C(=O)N1CC3=CC=CC4=CC=CC=C43)CCN)CC5=CNC6=CC=CC=C65

>  <InChI Std. ID>
InChI=1S/C31H34N4O2S/c32-13-12-21-16-28-30(36)34(20-23-8-5-7-22-6-1-2-9-25(22)23)14-15-38-29(31(37)35(28)19-21)17-24-18-33-27-11-4-3-10-26(24)27/h1-11,18,21,28-29,33H,12-17,19-20,32H2/t21-,28-,29-/m1/s1

>  <InChI Key>
APFSLJDYUSYXHY-HBTXSTMGSA-N

