
 CHEMBL280063

 51 54  0  0  0  0  0  0  0  0999 V2000
   -0.0484   -5.3631    2.6139 C   0  0  0  0  0
    1.0208   -4.6120    2.0064 N   0  0  0  0  0
    1.9285   -5.1843    1.0934 C   0  0  0  0  0
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    1.9356   -6.4960    0.6401 C   0  0  0  0  0
    5.0554   -6.4550   -1.5759 C   0  0  0  0  0
    6.3052   -6.9501   -0.8138 C   0  0  0  0  0
    6.9628   -5.9386    0.0316 N   0  0  0  0  0
    8.0191   -6.5334    0.8806 C   0  0  0  0  0
    9.3539   -6.8434    0.1560 C   0  0  0  0  0
    9.8824   -5.6751   -0.5793 N   0  0  0  0  0
    8.8414   -5.1737   -1.4981 C   0  0  0  0  0
    7.5505   -4.8203   -0.7306 C   0  0  0  0  0
   11.1289   -6.0216   -1.2878 C   0  0  0  0  0
   11.8419   -4.8344   -1.9183 C   0  0  0  0  0
   12.6075   -4.9629   -3.0909 C   0  0  0  0  0
   13.2370   -3.8526   -3.6635 C   0  0  0  0  0
   13.1225   -2.6035   -3.0605 C   0  0  0  0  0
   12.4083   -2.4567   -1.8772 C   0  0  0  0  0
   11.7887   -3.5674   -1.3016 C   0  0  0  0  0
   13.8749   -1.2345   -3.7801 Cl  0  0  0  0  0
   12.8226   -6.4841   -3.8849 Cl  0  0  0  0  0
    2.6566   -2.6919    1.3977 S   0  0  0  0  0
    1.2533   -3.2787    2.3081 C   0  0  0  0  0
    0.6196   -2.5700    3.0773 O   0  0  0  0  0
   -0.7198   -5.7336    1.8337 H   0  0  0  0  0
   -0.6233   -4.7375    3.3024 H   0  0  0  0  0
    0.3720   -6.2031    3.1750 H   0  0  0  0  0
    4.6511   -3.9455   -0.5250 H   0  0  0  0  0
    2.9673   -7.9281   -0.5864 H   0  0  0  0  0
    1.1904   -7.2150    0.9616 H   0  0  0  0  0
    5.3107   -5.6602   -2.2863 H   0  0  0  0  0
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    7.0087   -7.3748   -1.5394 H   0  0  0  0  0
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    7.6486   -7.4416    1.3724 H   0  0  0  0  0
    8.2267   -5.8269    1.6956 H   0  0  0  0  0
   10.0840   -7.1578    0.9119 H   0  0  0  0  0
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    9.1763   -4.2605   -2.0016 H   0  0  0  0  0
    8.6252   -5.9081   -2.2841 H   0  0  0  0  0
    7.7765   -4.0130   -0.0199 H   0  0  0  0  0
    6.8273   -4.3842   -1.4258 H   0  0  0  0  0
   10.8993   -6.7840   -2.0402 H   0  0  0  0  0
   11.8392   -6.4645   -0.5774 H   0  0  0  0  0
   13.8145   -3.9619   -4.5775 H   0  0  0  0  0
   12.3241   -1.4847   -1.3977 H   0  0  0  0  0
   11.2341   -3.4366   -0.3726 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
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  4  5  1  0  0  0
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  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  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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 18 23  1  0  0  0
 19 20  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL280063

>  <PubChem CID>
17867053

>  <Formula>
C21H23Cl2N3OS

>  <Molecular Weight>
436.395000

>  <IUPAC Name>
6-[2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-3-methyl-1,3-benzothiazol-2-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=C(C=C(C=C2)CCN3CCN(CC3)CC4=C(C=C(C=C4)Cl)Cl)SC1=O

>  <Isomeric SMILES>
CN1C2=C(C=C(C=C2)CCN3CCN(CC3)CC4=C(C=C(C=C4)Cl)Cl)SC1=O

>  <InChI Std. ID>
InChI=1S/C21H23Cl2N3OS/c1-24-19-5-2-15(12-20(19)28-21(24)27)6-7-25-8-10-26(11-9-25)14-16-3-4-17(22)13-18(16)23/h2-5,12-13H,6-11,14H2,1H3

>  <InChI Key>
IVPBWXCQFBOUNC-UHFFFAOYSA-N

