
 CHEMBL121065

 58 62  0  0  0  0  0  0  0  0999 V2000
   -1.3029   -5.1921   -5.9396 C   0  0  0  0  0
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  -10.3745    0.4822   -1.6170 N   0  0  0  0  0
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  -13.6066    0.5690   -1.6362 C   0  0  0  0  0
  -12.5998    1.5401   -1.4762 C   0  0  0  0  0
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   -2.5999   -6.9238   -6.2258 H   0  0  0  0  0
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   -3.7410   -1.0171   -2.5163 H   0  0  0  0  0
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   -5.1235   -2.8257   -0.4545 H   0  0  0  0  0
   -5.7214   -2.4653   -2.0698 H   0  0  0  0  0
   -5.7362    0.0202   -1.4251 H   0  0  0  0  0
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   -7.6271   -0.0536    0.1733 H   0  0  0  0  0
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  -15.7367    0.2407   -1.7328 H   0  0  0  0  0
  -13.3499   -0.4727   -1.8009 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 31  1  0  0  0
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  2  3  1  0  0  0
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  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 11  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  8  1  0  0  0
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  8  9  1  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL121065

>  <PubChem CID>
13320444

>  <Formula>
C22H28N4O3S

>  <Molecular Weight>
428.551000

>  <IUPAC Name>
3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.4]nonane-2,4-dione

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC2(C1)C(=O)N(C(=O)S2)CCCCN3CCN(CC3)C4=NOC5=CC=CC=C54

>  <Isomeric SMILES>
C1CCC2(C1)C(=O)N(C(=O)S2)CCCCN3CCN(CC3)C4=NOC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C22H28N4O3S/c27-20-22(9-3-4-10-22)30-21(28)26(20)12-6-5-11-24-13-15-25(16-14-24)19-17-7-1-2-8-18(17)29-23-19/h1-2,7-8H,3-6,9-16H2

>  <InChI Key>
ACFQQGWJDCVCLT-UHFFFAOYSA-N

