
 CHEMBL3947926

 78 83  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3947926

>  <PubChem CID>
59176434

>  <Formula>
C31H38N6O2S

>  <Molecular Weight>
558.745000

>  <IUPAC Name>
2-[1-[[4-aminobutyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]pyrido[3,4-b]indol-9-yl]-1-(1-oxo-1,4-thiazinan-4-yl)ethanone

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(C2=C(C1)C=CC=N2)N(CCCCN)CC3=NC=CC4=C3N(C5=CC=CC=C45)CC(=O)N6CCS(=O)CC6

>  <Isomeric SMILES>
C1C[C@@H](C2=C(C1)C=CC=N2)N(CCCCN)CC3=NC=CC4=C3N(C5=CC=CC=C45)CC(=O)N6CCS(=O)CC6

>  <InChI Std. ID>
InChI=1S/C31H38N6O2S/c32-13-3-4-16-36(28-11-5-7-23-8-6-14-34-30(23)28)21-26-31-25(12-15-33-26)24-9-1-2-10-27(24)37(31)22-29(38)35-17-19-40(39)20-18-35/h1-2,6,8-10,12,14-15,28H,3-5,7,11,13,16-22,32H2/t28-/m0/s1

>  <InChI Key>
BOAIQEIFVSEBKI-NDEPHWFRSA-N

