
 CHEMBL3331258

 54 57  0  0  0  0  0  0  0  0999 V2000
    5.0263    1.7567   -1.1594 C   0  0  0  0  0
    5.4141    0.7638   -0.0964 C   0  0  0  0  0
    6.3828    1.1490    0.8504 C   0  0  0  0  0
    6.7905    0.2770    1.8564 C   0  0  0  0  0
    6.2251   -0.9866    1.9383 C   0  0  0  0  0
    5.2465   -1.3717    1.0196 C   0  0  0  0  0
    4.8189   -0.5163   -0.0149 C   0  0  0  0  0
    3.7828   -0.8813   -0.9144 N   0  0  0  0  0
    2.4810   -0.3604   -0.4259 C   0  0  0  0  0
    1.3116   -0.8015   -1.3332 C   0  0  0  0  0
    1.2197   -2.2643   -1.5508 N   0  0  0  0  0
    2.5128   -2.6730   -2.1600 C   0  0  0  0  0
    3.7689   -2.3065   -1.3302 C   0  0  0  0  0
    0.9641   -3.0185   -0.3059 C   0  0  0  0  0
   -0.3646   -2.6869    0.3937 C   0  0  0  0  0
   -1.5774   -3.0063   -0.4794 C   0  0  0  0  0
   -2.9127   -2.6359    0.1751 C   0  0  0  0  0
   -3.0604   -1.2261    0.4866 N   0  0  0  0  0
   -3.2111   -0.2194   -0.4928 C   0  0  0  0  0
   -3.2481   -0.3899   -1.8703 C   0  0  0  0  0
   -3.3681    0.7385   -2.6874 C   0  0  0  0  0
   -3.4707    2.0181   -2.1263 C   0  0  0  0  0
   -3.4551    2.1837   -0.7408 C   0  0  0  0  0
   -3.3220    1.0581    0.0577 C   0  0  0  0  0
   -3.2594    0.9946    1.8232 S   0  0  0  0  0
   -3.0653   -0.7680    1.8015 C   0  0  0  0  0
   -2.9491   -1.4330    2.8180 O   0  0  0  0  0
    5.7965    2.5270   -1.2776 H   0  0  0  0  0
    4.0928    2.2593   -0.8896 H   0  0  0  0  0
    4.9139    1.2691   -2.1326 H   0  0  0  0  0
    6.8295    2.1396    0.8024 H   0  0  0  0  0
    7.5424    0.5860    2.5770 H   0  0  0  0  0
    6.5291   -1.6722    2.7253 H   0  0  0  0  0
    4.8043   -2.3518    1.1591 H   0  0  0  0  0
    2.4908    0.7353   -0.4164 H   0  0  0  0  0
    2.2947   -0.6894    0.6038 H   0  0  0  0  0
    0.3667   -0.4086   -0.9426 H   0  0  0  0  0
    1.4269   -0.3198   -2.3148 H   0  0  0  0  0
    2.5053   -3.7536   -2.3510 H   0  0  0  0  0
    2.5917   -2.2024   -3.1494 H   0  0  0  0  0
    3.7974   -2.9880   -0.4759 H   0  0  0  0  0
    4.6601   -2.5078   -1.9373 H   0  0  0  0  0
    1.7659   -2.8803    0.4276 H   0  0  0  0  0
    0.9533   -4.0893   -0.5470 H   0  0  0  0  0
   -0.3725   -1.6375    0.7060 H   0  0  0  0  0
   -0.4256   -3.2761    1.3173 H   0  0  0  0  0
   -1.5872   -4.0822   -0.6925 H   0  0  0  0  0
   -1.4775   -2.5027   -1.4444 H   0  0  0  0  0
   -3.0277   -3.2195    1.0964 H   0  0  0  0  0
   -3.7426   -2.9277   -0.4789 H   0  0  0  0  0
   -3.1808   -1.3687   -2.3312 H   0  0  0  0  0
   -3.3814    0.6214   -3.7691 H   0  0  0  0  0
   -3.5650    2.8858   -2.7754 H   0  0  0  0  0
   -3.5406    3.1730   -0.3022 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
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 10 38  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
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 12 39  1  0  0  0
 12 40  1  0  0  0
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 14 15  1  0  0  0
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 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
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 17 18  1  0  0  0
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 18 26  1  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
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 26 27  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL3331258

>  <PubChem CID>
118713589

>  <Formula>
C22H27N3OS

>  <Molecular Weight>
381.538000

>  <IUPAC Name>
3-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC=C1N2CCN(CC2)CCCCN3C4=CC=CC=C4SC3=O

>  <Isomeric SMILES>
CC1=CC=CC=C1N2CCN(CC2)CCCCN3C4=CC=CC=C4SC3=O

>  <InChI Std. ID>
InChI=1S/C22H27N3OS/c1-18-8-2-3-9-19(18)24-16-14-23(15-17-24)12-6-7-13-25-20-10-4-5-11-21(20)27-22(25)26/h2-5,8-11H,6-7,12-17H2,1H3

>  <InChI Key>
BCLIOOHWAWVISA-UHFFFAOYSA-N

