
 CHEMBL2037520

 57 61  0  0  0  0  0  0  0  0999 V2000
    0.6003    1.5260    0.2087 C   0  0  0  0  0
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    1.9814    2.9427    7.1027 Cl  0  0  0  0  0
    0.2857   -0.9167    4.0985 N   0  0  0  0  0
    0.3834   -1.1704    2.7242 C   0  0  0  0  0
    0.0051   -2.2087    2.2072 O   0  0  0  0  0
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   -7.3860   -1.5586   -2.9275 S   0  0  0  0  0
    0.9780    1.7567   -0.7974 H   0  0  0  0  0
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    1.2370   -1.8450    0.0404 H   0  0  0  0  0
    1.3085   -0.6584   -1.2440 H   0  0  0  0  0
    2.3475    0.3448    0.6387 H   0  0  0  0  0
    0.6610    0.4637    6.5188 H   0  0  0  0  0
    2.8018    3.6068    4.4578 H   0  0  0  0  0
    2.4934    2.4499    2.2903 H   0  0  0  0  0
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   -8.6444   -4.2983   -2.2983 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
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  5 39  1  0  0  0
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  8 13  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2037520

>  <PubChem CID>
60167451

>  <Formula>
C24H25ClN4O2S

>  <Molecular Weight>
469.000000

>  <IUPAC Name>
3-[1-[5-(1,3-benzothiazol-2-yl)-5-oxopentyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCCC(=O)C4=NC5=CC=CC=C5S4

>  <Isomeric SMILES>
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCCC(=O)C4=NC5=CC=CC=C5S4

>  <InChI Std. ID>
InChI=1S/C24H25ClN4O2S/c25-16-8-9-20-19(15-16)27-24(31)29(20)17-10-13-28(14-11-17)12-4-3-6-21(30)23-26-18-5-1-2-7-22(18)32-23/h1-2,5,7-9,15,17H,3-4,6,10-14H2,(H,27,31)

>  <InChI Key>
CWYDVWDIVIJIOS-UHFFFAOYSA-N

