
 CHEMBL282285

 50 53  0  0  0  0  0  0  0  0999 V2000
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    0.6582   -1.0269   -1.0140 C   0  0  0  0  0
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    0.9672   -0.3394    1.3379 N   0  0  0  0  0
    1.7104    0.1975    2.3732 C   0  0  0  0  0
    2.7803    0.7725    2.1947 O   0  0  0  0  0
    1.1436   -0.0388    3.7644 C   0  0  0  0  0
   -0.6668    0.1905    3.7777 S   0  0  0  0  0
   -1.0061   -0.0605    5.4757 C   0  0  0  0  0
   -0.0494   -0.2844    6.3429 N   0  0  0  0  0
   -0.5970   -0.4379    7.6053 C   0  0  0  0  0
    0.1227   -0.6807    8.7921 C   0  0  0  0  0
   -0.5619   -0.8215   10.0034 C   0  0  0  0  0
   -1.9487   -0.7217   10.0450 C   0  0  0  0  0
   -2.6866   -0.4777    8.8823 C   0  0  0  0  0
   -1.9884   -0.3373    7.6717 C   0  0  0  0  0
   -2.5999   -0.0318    6.0915 S   0  0  0  0  0
   -2.9160    0.2131   -1.2788 C   0  0  0  0  0
   -3.6304    1.5214   -1.5501 C   0  0  0  0  0
   -3.4674    2.1839   -2.7747 C   0  0  0  0  0
   -4.0883    3.4141   -3.0007 C   0  0  0  0  0
   -4.8794    3.9838   -2.0050 C   0  0  0  0  0
   -5.0626    3.3316   -0.7882 C   0  0  0  0  0
   -4.4411    2.1023   -0.5615 C   0  0  0  0  0
   -5.6292    5.5087   -2.2758 Cl  0  0  0  0  0
    0.9475    1.7128   -1.3711 H   0  0  0  0  0
    0.9271    2.1454    0.3348 H   0  0  0  0  0
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   -1.3004    1.1351    0.6281 H   0  0  0  0  0
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   -1.1921   -1.7269   -1.8255 H   0  0  0  0  0
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    1.0352   -0.8263   -2.0246 H   0  0  0  0  0
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    1.2053   -0.7577    8.7560 H   0  0  0  0  0
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   -4.5802    1.6083    0.3984 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL282285

>  <PubChem CID>
10873705

>  <Formula>
C21H22ClN3OS2

>  <Molecular Weight>
431.997000

>  <IUPAC Name>
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1NC(=O)CSC2=NC3=CC=CC=C3S2)CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1CN(CCC1NC(=O)CSC2=NC3=CC=CC=C3S2)CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C21H22ClN3OS2/c22-16-7-5-15(6-8-16)13-25-11-9-17(10-12-25)23-20(26)14-27-21-24-18-3-1-2-4-19(18)28-21/h1-8,17H,9-14H2,(H,23,26)

>  <InChI Key>
CDBSOQNHMUTLEM-UHFFFAOYSA-N

