
 CHEMBL345551

 54 56  0  0  0  0  0  0  0  0999 V2000
    4.0101    0.8535   -0.5065 C   0  0  0  0  0
    4.3934    2.1714    0.0376 C   0  0  0  0  0
    3.8622    3.4014   -0.2747 C   0  0  0  0  0
    4.5533    4.3814    0.3565 O   0  0  0  0  0
    5.4922    3.8081    1.1949 N   0  0  0  0  0
    5.3612    2.4862    1.0285 C   0  0  0  0  0
    6.1727    1.5497    1.8396 C   0  0  0  0  0
    2.7544    3.6277   -1.1318 N   0  0  0  0  0
    1.3057    3.7693   -0.2120 S   0  0  0  0  0
    0.2335    3.1296   -0.9392 O   0  0  0  0  0
    1.5632    3.3853    1.1645 O   0  0  0  0  0
    1.0106    5.5401   -0.2442 C   0  0  0  0  0
    0.9515    6.1813    1.0100 C   0  0  0  0  0
    0.8445    7.5682    1.0904 C   0  0  0  0  0
    0.7776    8.3227   -0.0724 C   0  0  0  0  0
    0.8049    7.6875   -1.3142 C   0  0  0  0  0
    0.9288    6.2842   -1.4387 C   0  0  0  0  0
    1.0196    5.7478   -2.8106 C   0  0  0  0  0
    2.0618    6.1708   -3.6577 C   0  0  0  0  0
    2.1470    5.7334   -4.9805 C   0  0  0  0  0
    1.1979    4.8461   -5.4917 C   0  0  0  0  0
    0.1564    4.4191   -4.6629 C   0  0  0  0  0
    0.0611    4.8755   -3.3425 C   0  0  0  0  0
    1.2880    4.3697   -6.9200 C   0  0  0  0  0
    0.5301    5.2844   -7.8907 C   0  0  0  0  0
    0.5607    4.8207   -9.3616 C   0  0  0  0  0
    1.9758    4.8276   -9.9412 C   0  0  0  0  0
   -0.0846    3.4469   -9.5479 C   0  0  0  0  0
    4.7574    0.0897   -0.2611 H   0  0  0  0  0
    3.9407    0.8984   -1.6000 H   0  0  0  0  0
    3.0432    0.5325   -0.1108 H   0  0  0  0  0
    5.5580    0.7054    2.1710 H   0  0  0  0  0
    6.5721    2.0370    2.7339 H   0  0  0  0  0
    7.0081    1.1596    1.2516 H   0  0  0  0  0
    2.8941    4.5145   -1.6138 H   0  0  0  0  0
    1.0116    5.6106    1.9340 H   0  0  0  0  0
    0.8288    8.0578    2.0616 H   0  0  0  0  0
    0.7112    9.4060   -0.0190 H   0  0  0  0  0
    0.7430    8.3071   -2.2100 H   0  0  0  0  0
    2.8150    6.8679   -3.2940 H   0  0  0  0  0
    2.9574    6.0946   -5.6112 H   0  0  0  0  0
   -0.5961    3.7267   -5.0373 H   0  0  0  0  0
   -0.7793    4.5375   -2.7402 H   0  0  0  0  0
    0.8987    3.3471   -6.9678 H   0  0  0  0  0
    2.3452    4.3054   -7.2007 H   0  0  0  0  0
    0.9417    6.3012   -7.8326 H   0  0  0  0  0
   -0.5177    5.3675   -7.5719 H   0  0  0  0  0
   -0.0324    5.5416   -9.9403 H   0  0  0  0  0
    2.6321    4.1194   -9.4264 H   0  0  0  0  0
    2.4213    5.8250   -9.8649 H   0  0  0  0  0
    1.9603    4.5491  -11.0004 H   0  0  0  0  0
    0.4825    2.6577   -9.0447 H   0  0  0  0  0
   -0.1348    3.1851  -10.6100 H   0  0  0  0  0
   -1.1058    3.4408   -9.1528 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  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
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 28 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL345551

>  <PubChem CID>
10548904

>  <Formula>
C22H26N2O3S

>  <Molecular Weight>
398.521000

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

>  <XlogP>
5.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CCC(C)C

>  <Isomeric SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CCC(C)C

>  <InChI Std. ID>
InChI=1S/C22H26N2O3S/c1-15(2)9-10-18-11-13-19(14-12-18)20-7-5-6-8-21(20)28(25,26)24-22-16(3)17(4)23-27-22/h5-8,11-15,24H,9-10H2,1-4H3

>  <InChI Key>
GFTLLUJPMHVZEC-UHFFFAOYSA-N

