
 CHEMBL2153582

 48 51  0  0  0  0  0  0  0  0999 V2000
    6.1637   -4.5260    3.0096 C   0  0  0  0  0
    5.9551   -3.4411    2.1533 C   0  0  0  0  0
    5.6007   -3.6330    0.8057 C   0  0  0  0  0
    5.4814   -4.9495    0.3331 C   0  0  0  0  0
    5.6958   -6.0307    1.1911 C   0  0  0  0  0
    6.0319   -5.8252    2.5268 C   0  0  0  0  0
    5.5466   -7.6373    0.5898 Cl  0  0  0  0  0
    5.3868   -2.4506   -0.0488 C   0  0  0  0  0
    5.9312   -1.2696    0.1770 N   0  0  0  0  0
    5.5077   -0.3388   -0.7660 C   0  0  0  0  0
    4.6335   -0.8419   -1.7093 C   0  0  0  0  0
    4.3297   -2.4983   -1.4105 S   0  0  0  0  0
    6.0170    1.0634   -0.6817 C   0  0  0  0  0
    7.4387    1.0589   -0.9342 N   0  0  0  0  0
    8.1067    2.2454   -1.1372 C   0  0  0  0  0
    7.5341    3.3227   -1.2733 O   0  0  0  0  0
    9.6069    2.0728   -1.2844 C   0  0  0  0  0
   10.3962    3.3783   -1.1426 C   0  0  0  0  0
   10.2800    4.0880    0.2151 C   0  0  0  0  0
   10.9018    3.3267    1.3584 C   0  0  0  0  0
   10.3214    2.1490    1.6875 N   0  0  0  0  0
   10.8236    1.4105    2.6752 C   0  0  0  0  0
   11.9387    1.8497    3.4118 C   0  0  0  0  0
   12.4371    1.0371    4.4403 C   0  0  0  0  0
   11.8288   -0.1810    4.7006 C   0  0  0  0  0
   10.7436   -0.5320    3.9233 C   0  0  0  0  0
   10.2441    0.2373    2.9326 N   0  0  0  0  0
   12.5210    3.0822    3.0892 C   0  0  0  0  0
   11.9975    3.8309    2.0437 C   0  0  0  0  0
    6.4291   -4.3530    4.0496 H   0  0  0  0  0
    6.0659   -2.4297    2.5448 H   0  0  0  0  0
    5.2339   -5.1483   -0.7064 H   0  0  0  0  0
    6.1958   -6.6692    3.1914 H   0  0  0  0  0
    4.1694   -0.3259   -2.5378 H   0  0  0  0  0
    5.8477    1.4718    0.3202 H   0  0  0  0  0
    5.5185    1.7150   -1.4075 H   0  0  0  0  0
    7.9585    0.2872   -0.5298 H   0  0  0  0  0
    9.7773    1.6750   -2.2928 H   0  0  0  0  0
    9.9687    1.3109   -0.5891 H   0  0  0  0  0
   10.0590    4.0770   -1.9189 H   0  0  0  0  0
   11.4528    3.1675   -1.3511 H   0  0  0  0  0
    9.2341    4.2973    0.4640 H   0  0  0  0  0
   10.7685    5.0670    0.1255 H   0  0  0  0  0
   13.2952    1.3466    5.0306 H   0  0  0  0  0
   12.1893   -0.8388    5.4832 H   0  0  0  0  0
   10.2272   -1.4758    4.0733 H   0  0  0  0  0
   13.3799    3.4554    3.6407 H   0  0  0  0  0
   12.4397    4.7852    1.7767 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 33  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
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 14 15  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 29  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
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 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2153582

>  <PubChem CID>
71454869

>  <Formula>
C22H19ClN4OS

>  <Molecular Weight>
422.931000

>  <IUPAC Name>
N-[[2-(3-chlorophenyl)-1,3-thiazol-4-yl]methyl]-4-(1,8-naphthyridin-2-yl)butanamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC(=C1)Cl)C2=NC(=CS2)CNC(=O)CCCC3=NC4=C(C=CC=N4)C=C3

>  <Isomeric SMILES>
C1=CC(=CC(=C1)Cl)C2=NC(=CS2)CNC(=O)CCCC3=NC4=C(C=CC=N4)C=C3

>  <InChI Std. ID>
InChI=1S/C22H19ClN4OS/c23-17-6-1-4-16(12-17)22-27-19(14-29-22)13-25-20(28)8-2-7-18-10-9-15-5-3-11-24-21(15)26-18/h1,3-6,9-12,14H,2,7-8,13H2,(H,25,28)

>  <InChI Key>
CTOCOMPBYTZWOK-UHFFFAOYSA-N

