
 SCHEMBL2841361

 45 48  0  0  0  0  0  0  0  0999 V2000
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    2.6533    0.3047    0.2323 C   0  0  0  0  0
    3.6569    1.2681    0.1038 C   0  0  0  0  0
    4.8195    0.5658   -0.2175 N   0  0  0  0  0
    4.5806   -0.7693   -0.2935 N   0  0  0  0  0
    3.2800   -0.9424   -0.0518 C   0  0  0  0  0
    2.7150   -2.2970   -0.0950 C   0  0  0  0  0
    1.4224   -2.5428   -0.5761 C   0  0  0  0  0
    0.9157   -3.8459   -0.6234 C   0  0  0  0  0
    1.6997   -4.9189   -0.2037 C   0  0  0  0  0
    2.9921   -4.6927    0.2617 C   0  0  0  0  0
    3.4956   -3.3907    0.3148 C   0  0  0  0  0
    6.1397    1.0033   -0.4653 C   0  0  0  0  0
    6.5601    2.2523   -0.3925 N   0  0  0  0  0
    7.9152    2.2911   -0.6647 C   0  0  0  0  0
    8.5046    1.0821   -0.9651 C   0  0  0  0  0
    7.3340   -0.1608   -0.8841 S   0  0  0  0  0
    8.6341    3.5198   -0.6101 C   0  0  0  0  0
    8.1134    4.7126   -0.2872 C   0  0  0  0  0
    8.9953    5.8820   -0.2472 C   0  0  0  0  0
   10.1869    5.9168   -0.4998 O   0  0  0  0  0
    8.3161    6.9743    0.1320 O   0  0  0  0  0
    3.5326    2.7255    0.2391 C   0  0  0  0  0
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    4.3068    3.4506    1.1519 C   0  0  0  0  0
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    0.8001   -1.7325   -0.9433 H   0  0  0  0  0
   -0.0884   -4.0240   -0.9998 H   0  0  0  0  0
    1.3081   -5.9317   -0.2495 H   0  0  0  0  0
    3.6140   -5.5264    0.5769 H   0  0  0  0  0
    4.5118   -3.2314    0.6717 H   0  0  0  0  0
    9.5350    0.8667   -1.2098 H   0  0  0  0  0
    9.6976    3.4684   -0.8401 H   0  0  0  0  0
    7.0676    4.8478   -0.0447 H   0  0  0  0  0
    8.9936    7.6821    0.1287 H   0  0  0  0  0
    1.9315    2.8740   -1.2137 H   0  0  0  0  0
    1.6104    5.2995   -0.9301 H   0  0  0  0  0
    3.0304    6.5698    0.6603 H   0  0  0  0  0
    4.7581    5.3857    1.9902 H   0  0  0  0  0
    5.0590    2.9519    1.7585 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2841361

>  <PubChem CID>
59179264

>  <Formula>
C22H17N3O2S

>  <Molecular Weight>
387.457000

>  <IUPAC Name>
(E)-3-[2-(4-methyl-3,5-diphenylpyrazol-1-yl)-1,3-thiazol-4-yl]prop-2-enoic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(N(N=C1C2=CC=CC=C2)C3=NC(=CS3)C=CC(=O)O)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=C(N(N=C1C2=CC=CC=C2)C3=NC(=CS3)/C=C/C(=O)O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H17N3O2S/c1-15-20(16-8-4-2-5-9-16)24-25(21(15)17-10-6-3-7-11-17)22-23-18(14-28-22)12-13-19(26)27/h2-14H,1H3,(H,26,27)/b13-12+

>  <InChI Key>
AADUQEJYBCZCAP-OUKQBFOZSA-N

