
 CHEMBL3819567

 58 62  0  0  0  0  0  0  0  0999 V2000
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    5.5490   -6.3430    5.6741 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
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  4  5  1  0  0  0
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  5 38  1  0  0  0
  6 11  1  0  0  0
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  7  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3819567

>  <PubChem CID>
127051516

>  <Formula>
C24H28N4OS

>  <Molecular Weight>
420.575000

>  <IUPAC Name>
8-[4-(1,3-benzothiazol-2-yl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCCC4=NC5=CC=CC=C5S4

>  <Isomeric SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCCC4=NC5=CC=CC=C5S4

>  <InChI Std. ID>
InChI=1S/C24H28N4OS/c29-23-24(28(18-25-23)19-8-2-1-3-9-19)13-16-27(17-14-24)15-7-6-12-22-26-20-10-4-5-11-21(20)30-22/h1-5,8-11H,6-7,12-18H2,(H,25,29)

>  <InChI Key>
AVKICTLBRHZUTM-UHFFFAOYSA-N

