
 CHEMBL432815

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.8319   -0.9238   -0.1586 C   0  0  0  0  0
    2.2958   -0.6026   -0.0450 C   0  0  0  0  0
    2.8223    0.7004   -0.0698 C   0  0  0  0  0
    4.2078    0.8820    0.1000 C   0  0  0  0  0
    5.0716   -0.2058    0.2234 C   0  0  0  0  0
    4.5700   -1.5065    0.1800 C   0  0  0  0  0
    3.1832   -1.6917    0.0960 C   0  0  0  0  0
    5.5134   -2.6859    0.1300 C   0  0  0  0  0
    5.7950   -3.1751   -1.3098 C   0  0  0  0  0
    6.4883   -2.1145   -2.1723 C   0  0  0  0  0
    6.6578   -4.4388   -1.2749 C   0  0  0  0  0
    2.0694    1.8828   -0.4882 C   0  0  0  0  0
    1.1644    2.5883    0.2948 C   0  0  0  0  0
    0.7057    4.0546   -0.4747 S   0  0  0  0  0
    1.5830    3.6968   -1.8869 C   0  0  0  0  0
    2.2806    2.5218   -1.7602 C   0  0  0  0  0
    0.4800    2.3187    1.9123 S   0  0  0  0  0
   -0.2685    1.0864    1.8323 O   0  0  0  0  0
    1.6096    2.4391    2.8109 O   0  0  0  0  0
   -0.6038    3.5350    2.4033 N   0  0  0  0  0
   -1.9073    3.3786    1.8396 C   0  0  0  0  0
   -3.0577    3.0546    2.5123 C   0  0  0  0  0
   -4.0790    3.0652    1.5397 C   0  0  0  0  0
   -3.5811    3.3937    0.3388 N   0  0  0  0  0
   -2.2219    3.5674    0.5285 O   0  0  0  0  0
   -5.5245    2.7673    1.6633 C   0  0  0  0  0
   -3.2442    2.6136    4.3209 Br  0  0  0  0  0
    0.2541   -0.1126   -0.6073 H   0  0  0  0  0
    0.4295   -1.1475    0.8348 H   0  0  0  0  0
    0.6809   -1.8064   -0.7894 H   0  0  0  0  0
    4.6361    1.8828    0.0743 H   0  0  0  0  0
    6.1426   -0.0289    0.2927 H   0  0  0  0  0
    2.7847   -2.7058    0.0929 H   0  0  0  0  0
    5.0779   -3.5045    0.7183 H   0  0  0  0  0
    6.4547   -2.4279    0.6323 H   0  0  0  0  0
    4.8438   -3.4325   -1.7940 H   0  0  0  0  0
    7.4027   -1.7479   -1.6941 H   0  0  0  0  0
    5.8310   -1.2593   -2.3576 H   0  0  0  0  0
    6.7606   -2.5244   -3.1511 H   0  0  0  0  0
    7.6319   -4.2421   -0.8140 H   0  0  0  0  0
    6.8352   -4.8162   -2.2882 H   0  0  0  0  0
    6.1648   -5.2337   -0.7063 H   0  0  0  0  0
    1.5747    4.3738   -2.7300 H   0  0  0  0  0
    2.9414    2.1383   -2.5299 H   0  0  0  0  0
   -0.6118    3.5195    3.4236 H   0  0  0  0  0
   -5.7752    1.8673    1.0922 H   0  0  0  0  0
   -6.1234    3.5975    1.2741 H   0  0  0  0  0
   -5.8241    2.6006    2.7013 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  2  0  0  0
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 26 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL432815

>  <PubChem CID>
23445250

>  <Formula>
C19H21BrN2O3S2

>  <Molecular Weight>
469.412000

>  <IUPAC Name>
N-(4-bromo-3-methyl-1,2-oxazol-5-yl)-3-[2-methyl-4-(2-methylpropyl)phenyl]thiophene-2-sulfonamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C=CC(=C1)CC(C)C)C2=C(SC=C2)S(=O)(=O)NC3=C(C(=NO3)C)Br

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)CC(C)C)C2=C(SC=C2)S(=O)(=O)NC3=C(C(=NO3)C)Br

>  <InChI Std. ID>
InChI=1S/C19H21BrN2O3S2/c1-11(2)9-14-5-6-15(12(3)10-14)16-7-8-26-19(16)27(23,24)22-18-17(20)13(4)21-25-18/h5-8,10-11,22H,9H2,1-4H3

>  <InChI Key>
AWUGISSFNNESFD-UHFFFAOYSA-N

