
 CHEMBL303743

 55 57  0  0  0  0  0  0  0  0999 V2000
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    6.7971    0.0613   -1.8198 O   0  0  0  0  0
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   10.6036   -2.0748    0.0697 C   0  0  0  0  0
    8.9772   -2.0103    0.5958 S   0  0  0  0  0
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   11.7478    3.4408   -3.6508 O   0  0  0  0  0
   11.3690    3.8331   -7.1899 C   0  0  0  0  0
   10.7873    0.6782   -6.2132 Cl  0  0  0  0  0
    5.5735    2.3176   -0.3345 C   0  0  0  0  0
    0.2843    0.7087    1.0724 H   0  0  0  0  0
    0.3420    0.4770   -0.7047 H   0  0  0  0  0
    0.7238    2.0444    0.0210 H   0  0  0  0  0
    2.9287    2.4892   -0.3921 H   0  0  0  0  0
    1.8114   -2.6858    0.2318 H   0  0  0  0  0
    0.6040   -1.4971    0.5757 H   0  0  0  0  0
    0.7943   -3.9160    4.1453 H   0  0  0  0  0
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    4.7861   -2.3819    2.2444 H   0  0  0  0  0
    5.3618   -2.7954    0.6060 H   0  0  0  0  0
    6.6749   -1.1525    1.0489 H   0  0  0  0  0
   11.8239   -1.0879   -1.4253 H   0  0  0  0  0
   11.3016   -2.7554    0.5402 H   0  0  0  0  0
   11.6907    1.5632   -2.0537 H   0  0  0  0  0
   12.3618    3.7502   -7.6439 H   0  0  0  0  0
   11.0610    4.8834   -7.2339 H   0  0  0  0  0
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    6.0000    2.2184   -1.3345 H   0  0  0  0  0
    6.3724    2.3555    0.4126 H   0  0  0  0  0
    5.0712    3.2912   -0.3049 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  2  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
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  8 39  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL303743

>  <PubChem CID>
10791859

>  <Formula>
C21H22ClN3O6S2

>  <Molecular Weight>
511.992000

>  <IUPAC Name>
[3-[[3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]thiophene-2-carbonyl]amino]-2,4,6-trimethylphenyl]methyl acetate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=C(C(=C1COC(=O)C)C)NC(=O)C2=C(C=CS2)S(=O)(=O)NC3=C(C(=NO3)C)Cl)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1COC(=O)C)C)NC(=O)C2=C(C=CS2)S(=O)(=O)NC3=C(C(=NO3)C)Cl)C

>  <InChI Std. ID>
InChI=1S/C21H22ClN3O6S2/c1-10-8-11(2)18(12(3)15(10)9-30-14(5)26)23-20(27)19-16(6-7-32-19)33(28,29)25-21-17(22)13(4)24-31-21/h6-8,25H,9H2,1-5H3,(H,23,27)

>  <InChI Key>
AJDYXXCWHDGBML-UHFFFAOYSA-N

