
 CHEMBL2315941

 61 65  0  0  0  0  0  0  0  0999 V2000
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    2.0599    1.3690   -0.1238 N   0  0  0  0  0
    2.9729    1.0088    0.7463 C   0  0  0  0  0
    2.7486   -0.5150    1.4864 S   0  0  0  0  0
    0.4759   -2.5475   -0.6063 O   0  0  0  0  0
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    1.1212   -1.7749    3.4569 H   0  0  0  0  0
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   -3.9503   -3.6904    3.2310 H   0  0  0  0  0
   -3.3461   -2.3703    4.2357 H   0  0  0  0  0
   -3.4340   -5.2711    4.9857 H   0  0  0  0  0
   -0.5553   -4.5922    4.7296 H   0  0  0  0  0
   -1.4646   -5.6472    3.6508 H   0  0  0  0  0
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    0.3066    0.4798   -0.9344 H   0  0  0  0  0
    3.8252    1.6323    0.9833 H   0  0  0  0  0
   -0.0765   -3.3474   -0.6100 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
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  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7 10  1  0  0  0
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  8  9  1  0  0  0
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 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2315941

>  <PubChem CID>
68004094

>  <Formula>
C24H26F3N5O2S

>  <Molecular Weight>
505.560000

>  <IUPAC Name>
N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinolin-4-yl]amino]acetamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CC(CCC1N2CC(C2)NC(=O)CNC3=C4C=C(C=CC4=NC=C3)C(F)(F)F)(C5=CN=CS5)O

>  <Isomeric SMILES>
C1CC(CCC1N2CC(C2)NC(=O)CNC3=C4C=C(C=CC4=NC=C3)C(F)(F)F)(C5=CN=CS5)O

>  <InChI Std. ID>
InChI=1S/C24H26F3N5O2S/c25-24(26,27)15-1-2-19-18(9-15)20(5-8-29-19)30-11-22(33)31-16-12-32(13-16)17-3-6-23(34,7-4-17)21-10-28-14-35-21/h1-2,5,8-10,14,16-17,34H,3-4,6-7,11-13H2,(H,29,30)(H,31,33)

>  <InChI Key>
LSNMCGAJTRFBRL-UHFFFAOYSA-N

