
 CHEMBL15637

 57 60  0  0  0  0  0  0  0  0999 V2000
   -0.6356   -1.6128   -2.4862 C   0  0  0  0  0
   -0.4453   -2.9884   -2.0983 N   0  0  0  0  0
    0.6951   -3.4330   -1.4062 C   0  0  0  0  0
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    6.4395   -5.4906    1.2253 C   0  0  0  0  0
    6.6712   -6.9510    0.8180 C   0  0  0  0  0
    6.9696   -7.1757   -0.6079 N   0  0  0  0  0
    7.0986   -8.6302   -0.8487 C   0  0  0  0  0
    7.6814   -9.0054   -2.2287 C   0  0  0  0  0
    8.9533   -8.3311   -2.5699 N   0  0  0  0  0
    8.7140   -6.8758   -2.4336 C   0  0  0  0  0
    8.1710   -6.4388   -1.0488 C   0  0  0  0  0
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   11.4210  -12.2485   -0.8797 C   0  0  0  0  0
   11.3778  -12.8499   -2.1329 C   0  0  0  0  0
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   10.5051  -10.8162   -3.0907 C   0  0  0  0  0
   11.8974  -14.4796   -2.3149 Cl  0  0  0  0  0
   11.1152  -10.2432    0.8563 Cl  0  0  0  0  0
   -0.7998   -5.5400   -1.7821 S   0  0  0  0  0
   -1.3701   -3.9767   -2.3954 C   0  0  0  0  0
   -2.4302   -3.8462   -2.9859 O   0  0  0  0  0
   -0.6309   -0.9792   -1.5947 H   0  0  0  0  0
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    0.1727   -1.3133   -3.1611 H   0  0  0  0  0
    1.6803   -6.4968   -0.2980 H   0  0  0  0  0
    3.6393   -2.6473    0.0322 H   0  0  0  0  0
    1.7954   -1.5844   -1.1626 H   0  0  0  0  0
    3.9577   -6.4059    0.3757 H   0  0  0  0  0
    3.7001   -5.3307    1.7508 H   0  0  0  0  0
    5.3558   -3.7166    0.7971 H   0  0  0  0  0
    5.5680   -4.7376   -0.6159 H   0  0  0  0  0
    6.1993   -5.4675    2.2960 H   0  0  0  0  0
    7.3744   -4.9270    1.1194 H   0  0  0  0  0
    5.7803   -7.5299    1.0909 H   0  0  0  0  0
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   10.1621  -10.2675   -3.9674 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 28  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
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 29 30  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL15637

>  <PubChem CID>
24835442

>  <Formula>
C23H27Cl2N3OS

>  <Molecular Weight>
464.449000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=C(C=C(C=C2)CCCCN3CCN(CC3)CC4=C(C=C(C=C4)Cl)Cl)SC1=O

>  <Isomeric SMILES>
CN1C2=C(C=C(C=C2)CCCCN3CCN(CC3)CC4=C(C=C(C=C4)Cl)Cl)SC1=O

>  <InChI Std. ID>
InChI=1S/C23H27Cl2N3OS/c1-26-21-8-5-17(14-22(21)30-23(26)29)4-2-3-9-27-10-12-28(13-11-27)16-18-6-7-19(24)15-20(18)25/h5-8,14-15H,2-4,9-13,16H2,1H3

>  <InChI Key>
BHVDELPYDQJPHR-UHFFFAOYSA-N

