
 CHEMBL269176

 62 66  0  0  0  0  0  0  0  0999 V2000
   -1.8933    4.9124   -2.0184 C   0  0  0  0  0
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    2.6577    2.8271   -0.2515 N   0  0  0  0  0
    1.9405    1.9588   -1.0689 C   0  0  0  0  0
    2.4052    0.9592   -1.6148 O   0  0  0  0  0
    0.4460    2.2361   -1.0926 C   0  0  0  0  0
    4.0635    2.6185   -0.3453 O   0  0  0  0  0
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    6.8506    2.9032    0.7925 C   0  0  0  0  0
    6.6530    3.7731    1.9665 N   0  0  0  0  0
    7.0278    3.1397    3.2521 C   0  0  0  0  0
    8.5432    2.9376    3.4805 C   0  0  0  0  0
    9.2737    4.2147    3.3181 N   0  0  0  0  0
    8.9720    4.8621    2.0204 C   0  0  0  0  0
    7.4445    5.0234    1.8291 C   0  0  0  0  0
   10.6011    4.1846    3.6801 C   0  0  0  0  0
   11.6025    4.1831    2.8025 N   0  0  0  0  0
   13.0410    4.1199    3.6020 S   0  0  0  0  0
   12.3883    4.1414    5.1871 C   0  0  0  0  0
   13.0531    4.1281    6.4254 C   0  0  0  0  0
   12.2855    4.1740    7.5919 C   0  0  0  0  0
   10.8991    4.2335    7.5255 C   0  0  0  0  0
   10.2492    4.2417    6.2865 C   0  0  0  0  0
   10.9960    4.1855    5.0815 C   0  0  0  0  0
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   -1.6608    5.9350   -1.6989 H   0  0  0  0  0
   -1.4453    3.6085   -3.6783 H   0  0  0  0  0
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    0.8670    5.2282   -2.5961 H   0  0  0  0  0
   -1.6872    4.2583    0.0454 H   0  0  0  0  0
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    2.7540    4.6492   -1.2360 H   0  0  0  0  0
    2.9263    4.7303    0.5262 H   0  0  0  0  0
    0.0093    1.6809   -1.9320 H   0  0  0  0  0
    0.0337    1.8071   -0.1698 H   0  0  0  0  0
    3.9471    0.9630    0.8862 H   0  0  0  0  0
    4.2270    2.5063    1.7222 H   0  0  0  0  0
    6.1938    1.1121   -0.1736 H   0  0  0  0  0
    6.2607    0.9636    1.5762 H   0  0  0  0  0
    6.6215    3.4810   -0.1124 H   0  0  0  0  0
    7.8978    2.5930    0.6996 H   0  0  0  0  0
    6.5049    2.1872    3.3853 H   0  0  0  0  0
    6.6459    3.7848    4.0553 H   0  0  0  0  0
    8.6822    2.5378    4.4918 H   0  0  0  0  0
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    9.4264    5.8603    1.9906 H   0  0  0  0  0
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    7.0741    5.7340    2.5800 H   0  0  0  0  0
    7.2436    5.4918    0.8578 H   0  0  0  0  0
   14.1371    4.0922    6.4765 H   0  0  0  0  0
   12.7808    4.1717    8.5603 H   0  0  0  0  0
   10.3133    4.2804    8.4410 H   0  0  0  0  0
    9.1651    4.3050    6.2437 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
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  1 32  1  0  0  0
  2  3  1  0  0  0
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  4  6  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  7  1  0  0  0
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  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
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 29 30  2  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL269176

>  <PubChem CID>
14280601

>  <Formula>
C23H32N4O2S

>  <Molecular Weight>
428.595000

>  <IUPAC Name>
8-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-azaspiro[4.5]decan-9-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCC2(C1)CCN(C(=O)C2)OCCCN3CCN(CC3)C4=NSC5=CC=CC=C54

>  <Isomeric SMILES>
C1CCC2(C1)CCN(C(=O)C2)OCCCN3CCN(CC3)C4=NSC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C23H32N4O2S/c28-21-18-23(8-3-4-9-23)10-12-27(21)29-17-5-11-25-13-15-26(16-14-25)22-19-6-1-2-7-20(19)30-24-22/h1-2,6-7H,3-5,8-18H2

>  <InChI Key>
AAKNNWSCDBHEJI-UHFFFAOYSA-N

