
 CHEMBL359152

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.4049    5.5068   -2.9000 C   0  0  0  0  0
    4.2523    4.0359   -2.8891 C   0  0  0  0  0
    3.1399    3.2742   -2.5943 C   0  0  0  0  0
    3.4175    1.9629   -2.8164 O   0  0  0  0  0
    4.7413    1.8249   -3.1901 N   0  0  0  0  0
    5.2416    3.0653   -3.2156 C   0  0  0  0  0
    6.6596    3.2836   -3.5917 C   0  0  0  0  0
    1.8509    3.7583   -2.2215 N   0  0  0  0  0
    1.6189    3.7734   -0.5147 S   0  0  0  0  0
    0.2865    3.2457   -0.3306 O   0  0  0  0  0
    2.7840    3.1884    0.1134 O   0  0  0  0  0
    1.5745    5.5043   -0.0888 C   0  0  0  0  0
    1.5164    5.9243    1.2541 C   0  0  0  0  0
    1.7143    7.3012    1.5076 C   0  0  0  0  0
    1.8889    8.2373    0.4844 C   0  0  0  0  0
    1.8391    7.8098   -0.8351 C   0  0  0  0  0
    1.6771    6.4528   -1.1193 C   0  0  0  0  0
    2.0750    9.5232    0.9064 O   0  0  0  0  0
    2.1726   10.5228   -0.1006 C   0  0  0  0  0
    1.1315    5.0784    2.4006 C   0  0  0  0  0
    1.9456    4.0706    2.9270 C   0  0  0  0  0
    1.5339    3.3180    4.0360 C   0  0  0  0  0
    0.3105    3.5767    4.6665 C   0  0  0  0  0
   -0.4985    4.5977    4.1655 C   0  0  0  0  0
   -0.0942    5.3310    3.0472 C   0  0  0  0  0
   -0.1371    2.7614    5.8562 C   0  0  0  0  0
   -1.1939    1.6916    5.5162 C   0  0  0  0  0
   -0.6489    0.6239    4.5643 C   0  0  0  0  0
   -1.6916    1.0266    6.8026 C   0  0  0  0  0
    5.3098    5.8150   -3.4335 H   0  0  0  0  0
    4.4678    5.8972   -1.8806 H   0  0  0  0  0
    3.5631    5.9790   -3.4154 H   0  0  0  0  0
    7.0592    4.1866   -3.1174 H   0  0  0  0  0
    6.7512    3.3988   -4.6761 H   0  0  0  0  0
    7.2879    2.4439   -3.2781 H   0  0  0  0  0
    1.1185    3.1158   -2.5381 H   0  0  0  0  0
    1.7102    7.6597    2.5380 H   0  0  0  0  0
    1.9369    8.4989   -1.6673 H   0  0  0  0  0
    1.6406    6.1553   -2.1627 H   0  0  0  0  0
    2.3127   11.4867    0.3974 H   0  0  0  0  0
    1.2489   10.5795   -0.6860 H   0  0  0  0  0
    3.0402   10.3522   -0.7466 H   0  0  0  0  0
    2.9163    3.8521    2.4875 H   0  0  0  0  0
    2.1800    2.5223    4.4005 H   0  0  0  0  0
   -1.4492    4.8313    4.6392 H   0  0  0  0  0
   -0.7487    6.1213    2.6821 H   0  0  0  0  0
   -0.5447    3.4537    6.6059 H   0  0  0  0  0
    0.7338    2.2939    6.3336 H   0  0  0  0  0
   -2.0546    2.1710    5.0324 H   0  0  0  0  0
    0.2563    0.1575    4.9676 H   0  0  0  0  0
   -0.4068    1.0506    3.5860 H   0  0  0  0  0
   -1.3907   -0.1648    4.3987 H   0  0  0  0  0
   -0.8735    0.5289    7.3348 H   0  0  0  0  0
   -2.4576    0.2754    6.5820 H   0  0  0  0  0
   -2.1356    1.7660    7.4773 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
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 12 17  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
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 19 42  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 23 24  1  0  0  0
 23 26  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL359152

>  <PubChem CID>
10693130

>  <Formula>
C22H26N2O4S

>  <Molecular Weight>
414.520000

>  <IUPAC Name>
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-methoxy-2-[4-(2-methylpropyl)phenyl]benzenesulfonamide

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=C(C=C(C=C2)OC)C3=CC=C(C=C3)CC(C)C

>  <Isomeric SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=C(C=C(C=C2)OC)C3=CC=C(C=C3)CC(C)C

>  <InChI Std. ID>
InChI=1S/C22H26N2O4S/c1-14(2)12-17-6-8-18(9-7-17)20-13-19(27-5)10-11-21(20)29(25,26)24-22-15(3)16(4)23-28-22/h6-11,13-14,24H,12H2,1-5H3

>  <InChI Key>
BQSXQTQIKFVINS-UHFFFAOYSA-N

