
 CHEMBL558026

 60 63  0  0  0  0  0  0  0  0999 V2000
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   -9.9178   -0.9740   -0.2378 C   0  0  0  0  0
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  -12.8735   -5.1186    3.2530 C   0  0  0  0  0
  -13.2130   -6.0441    2.2591 C   0  0  0  0  0
    3.7317    1.3733    3.7932 Cl  0  0  0  0  0
   -0.1649   -2.2304    3.5521 H   0  0  0  0  0
    1.5446   -1.7014    3.3800 H   0  0  0  0  0
    0.6873    0.7196    3.4948 H   0  0  0  0  0
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    0.0194   -2.1998    1.1710 H   0  0  0  0  0
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   -5.9948   -1.5589   -1.6352 H   0  0  0  0  0
   -6.3390    0.1924   -1.9463 H   0  0  0  0  0
   -7.6316    0.2933    0.1999 H   0  0  0  0  0
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  -13.9432   -6.8294    2.4045 H   0  0  0  0  0
    3.8379    1.1114    2.4471 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 11  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
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 29 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL558026

>  <PubChem CID>
45264016

>  <Formula>
C22H29ClN4O2S2

>  <Molecular Weight>
481.070000

>  <IUPAC Name>
3-[4-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC2(C1)C(=O)N(C(=O)S2)CCCCN3CCN(CC3)C4=NC=CC5=C4SC=C5.Cl

>  <Isomeric SMILES>
C1CCC2(C1)C(=O)N(C(=O)S2)CCCCN3CCN(CC3)C4=NC=CC5=C4SC=C5.Cl

>  <InChI Std. ID>
InChI=1S/C22H28N4O2S2.ClH/c27-20-22(7-1-2-8-22)30-21(28)26(20)11-4-3-10-24-12-14-25(15-13-24)19-18-17(5-9-23-19)6-16-29-18;/h5-6,9,16H,1-4,7-8,10-15H2;1H

>  <InChI Key>
AHIAIYTWKBLRGT-UHFFFAOYSA-N

