
 CHEMBL609852

 40 42  0  0  0  0  0  0  0  0999 V2000
   -1.5994   -0.8329    0.3983 C   0  0  0  0  0
   -0.2143   -1.4160    0.7083 C   0  0  0  0  0
    0.6892   -1.1890   -0.5141 C   0  0  0  0  0
    0.4110   -0.7933    1.9928 C   0  0  0  0  0
   -0.4720   -0.9566    3.2279 C   0  0  0  0  0
   -0.8088   -2.2330    3.7117 C   0  0  0  0  0
   -1.6008   -2.3787    4.8521 C   0  0  0  0  0
   -2.0639   -1.2491    5.5193 C   0  0  0  0  0
   -1.7429    0.0244    5.0541 C   0  0  0  0  0
   -0.9496    0.1716    3.9124 C   0  0  0  0  0
   -3.0352   -1.4264    6.9282 Cl  0  0  0  0  0
    1.7948   -1.4136    2.2854 C   0  0  0  0  0
    1.9963   -2.6118    2.1117 O   0  0  0  0  0
    2.7070   -0.4906    2.7543 N   0  0  0  0  0
    4.0140   -0.7344    3.0948 C   0  0  0  0  0
    4.8397    0.2553    3.3368 N   0  0  0  0  0
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    7.2632    0.5046    3.8703 C   0  0  0  0  0
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    4.6500   -2.3023    3.2608 S   0  0  0  0  0
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    0.2442   -1.6336   -1.4110 H   0  0  0  0  0
    1.6737   -1.6479   -0.3830 H   0  0  0  0  0
    0.5518    0.2793    1.7992 H   0  0  0  0  0
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   -1.8455   -3.3742    5.2130 H   0  0  0  0  0
   -2.1061    0.9054    5.5767 H   0  0  0  0  0
   -0.7135    1.1751    3.5655 H   0  0  0  0  0
    2.4710    0.4910    2.7760 H   0  0  0  0  0
    7.2117    1.5886    3.8571 H   0  0  0  0  0
    9.3715    0.4382    4.3152 H   0  0  0  0  0
    9.4861   -2.0325    4.3476 H   0  0  0  0  0
    7.4486   -3.3947    3.9087 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 26  1  0  0  0
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  2 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL609852

>  <PubChem CID>
46226182

>  <Formula>
C18H17ClN2OS

>  <Molecular Weight>
344.857000

>  <IUPAC Name>
N-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-methylbutanamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=NC3=CC=CC=C3S2

>  <Isomeric SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=NC3=CC=CC=C3S2

>  <InChI Std. ID>
InChI=1S/C18H17ClN2OS/c1-11(2)16(12-7-9-13(19)10-8-12)17(22)21-18-20-14-5-3-4-6-15(14)23-18/h3-11,16H,1-2H3,(H,20,21,22)

>  <InChI Key>
JSPSFVSQBCVECE-UHFFFAOYSA-N

