
 CHEMBL589502

 43 46  0  0  0  0  0  0  0  0999 V2000
   -4.2872   -3.8127    6.2105 C   0  0  0  0  0
   -3.2380   -2.9129    6.0483 C   0  0  0  0  0
   -3.0320   -2.2971    4.8124 C   0  0  0  0  0
   -3.8738   -2.5733    3.7225 C   0  0  0  0  0
   -3.6767   -1.9648    2.4705 C   0  0  0  0  0
   -4.5202   -2.2470    1.3846 C   0  0  0  0  0
   -5.5840   -3.1378    1.5674 C   0  0  0  0  0
   -5.7890   -3.7532    2.8042 C   0  0  0  0  0
   -4.9418   -3.4835    3.8895 C   0  0  0  0  0
   -5.1345   -4.0960    5.1384 C   0  0  0  0  0
   -4.3030   -1.5808    0.0443 C   0  0  0  0  0
   -5.0944   -0.3165   -0.1176 C   0  0  0  0  0
   -6.3396   -0.2670   -0.5396 N   0  0  0  0  0
   -6.7810    1.0458   -0.5901 C   0  0  0  0  0
   -5.8506    1.9986   -0.2017 C   0  0  0  0  0
   -4.3857    1.2042    0.2406 S   0  0  0  0  0
   -5.9564    3.4825   -0.0595 C   0  0  0  0  0
   -5.2183    4.1769   -1.1764 C   0  0  0  0  0
   -4.0141    4.3533   -1.2561 O   0  0  0  0  0
   -6.0281    4.6146   -2.1627 O   0  0  0  0  0
   -8.1613    1.3188   -0.9644 C   0  0  0  0  0
   -9.1912    0.6135   -0.3251 C   0  0  0  0  0
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   -8.4877    2.2374   -1.9687 C   0  0  0  0  0
  -12.4821    2.0777   -2.0566 Cl  0  0  0  0  0
   -4.4480   -4.2940    7.1717 H   0  0  0  0  0
   -2.5786   -2.6896    6.8827 H   0  0  0  0  0
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   -2.8554   -1.2618    2.3411 H   0  0  0  0  0
   -6.2642   -3.3554    0.7460 H   0  0  0  0  0
   -6.6210   -4.4445    2.9149 H   0  0  0  0  0
   -5.9501   -4.8007    5.2847 H   0  0  0  0  0
   -4.5853   -2.2804   -0.7536 H   0  0  0  0  0
   -3.2317   -1.3942   -0.1048 H   0  0  0  0  0
   -5.5249    3.8235    0.8901 H   0  0  0  0  0
   -6.9973    3.8204   -0.0448 H   0  0  0  0  0
   -5.4102    5.0191   -2.8094 H   0  0  0  0  0
   -8.9513   -0.1262    0.4375 H   0  0  0  0  0
  -11.3141    0.2935   -0.1557 H   0  0  0  0  0
  -10.0647    3.1976   -3.0790 H   0  0  0  0  0
   -7.7100    2.7625   -2.5155 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
 10 34  1  0  0  0
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 12 16  1  0  0  0
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 18 19  2  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
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 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL589502

>  <PubChem CID>
46229891

>  <Formula>
C22H16ClNO2S

>  <Molecular Weight>
393.885000

>  <IUPAC Name>
2-[4-(4-chlorophenyl)-2-(naphthalen-2-ylmethyl)-1,3-thiazol-5-yl]acetic acid

>  <XlogP>
6.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)CC3=NC(=C(S3)CC(=O)O)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)CC3=NC(=C(S3)CC(=O)O)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C22H16ClNO2S/c23-18-9-7-16(8-10-18)22-19(13-21(25)26)27-20(24-22)12-14-5-6-15-3-1-2-4-17(15)11-14/h1-11H,12-13H2,(H,25,26)

>  <InChI Key>
AOTUDKKSXQEOBL-UHFFFAOYSA-N

