
 CHEMBL47417

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.5211   -3.7945    3.0659 C   0  0  0  0  0
    1.9143   -4.2866    2.9591 C   0  0  0  0  0
    2.1665   -5.5893    3.1508 N   0  0  0  0  0
    3.5116   -5.7568    2.8701 O   0  0  0  0  0
    4.0682   -4.5584    2.5392 C   0  0  0  0  0
    3.0972   -3.5937    2.6197 C   0  0  0  0  0
    3.2380   -1.7704    2.2299 Br  0  0  0  0  0
    5.4239   -4.4046    2.1241 N   0  0  0  0  0
    5.5550   -4.7934    0.4796 S   0  0  0  0  0
    4.6620   -5.8776    0.1357 O   0  0  0  0  0
    5.5607   -3.5571   -0.2737 O   0  0  0  0  0
    7.1352   -5.4516    0.1931 C   0  0  0  0  0
    8.3167   -4.7548    0.3688 C   0  0  0  0  0
    9.6671   -5.7123   -0.1037 S   0  0  0  0  0
    8.6758   -7.0371   -0.5308 C   0  0  0  0  0
    7.3443   -6.7680   -0.3231 C   0  0  0  0  0
    8.5090   -3.4000    0.8847 C   0  0  0  0  0
    7.7254   -2.9077    1.6949 O   0  0  0  0  0
    9.6030   -2.7563    0.3377 N   0  0  0  0  0
   10.0869   -1.4615    0.5976 C   0  0  0  0  0
    9.6377   -0.6525    1.6392 C   0  0  0  0  0
   10.1637    0.6353    1.8109 C   0  0  0  0  0
   11.1379    1.1422    0.9398 C   0  0  0  0  0
   11.6012    0.3148   -0.0887 C   0  0  0  0  0
   11.0871   -0.9747   -0.2524 C   0  0  0  0  0
   11.6777    2.5555    1.0736 C   0  0  0  0  0
   10.5643    3.5934    0.9092 C   0  0  0  0  0
   12.4239    2.7584    2.3932 C   0  0  0  0  0
    0.4846   -2.7540    3.4007 H   0  0  0  0  0
   -0.0562   -4.3933    3.7771 H   0  0  0  0  0
    0.0285   -3.8604    2.0907 H   0  0  0  0  0
    5.7847   -3.4438    2.2051 H   0  0  0  0  0
    9.1140   -7.9475   -0.9185 H   0  0  0  0  0
    6.5518   -7.4759   -0.5452 H   0  0  0  0  0
   10.0802   -3.2644   -0.3982 H   0  0  0  0  0
    8.8854   -0.9944    2.3419 H   0  0  0  0  0
    9.7895    1.2422    2.6327 H   0  0  0  0  0
   12.3600    0.6711   -0.7844 H   0  0  0  0  0
   11.4652   -1.5797   -1.0722 H   0  0  0  0  0
   12.4003    2.7316    0.2658 H   0  0  0  0  0
    9.8174    3.5245    1.7079 H   0  0  0  0  0
   10.0437    3.4601   -0.0463 H   0  0  0  0  0
   10.9765    4.6083    0.9267 H   0  0  0  0  0
   11.7657    2.6352    3.2606 H   0  0  0  0  0
   12.8533    3.7649    2.4416 H   0  0  0  0  0
   13.2453    2.0394    2.4923 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
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  8  9  1  0  0  0
  8 32  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 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 33  1  0  0  0
 16 34  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 36  1  0  0  0
 22 23  2  0  0  0
 22 37  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 38  1  0  0  0
 25 39  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26 40  1  0  0  0
 27 41  1  0  0  0
 27 42  1  0  0  0
 27 43  1  0  0  0
 28 44  1  0  0  0
 28 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL47417

>  <PubChem CID>
10672494

>  <Formula>
C18H18BrN3O4S2

>  <Molecular Weight>
484.383000

>  <IUPAC Name>
3-[(4-bromo-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(4-propan-2-ylphenyl)thiophene-2-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NOC(=C1Br)NS(=O)(=O)C2=C(SC=C2)C(=O)NC3=CC=C(C=C3)C(C)C

>  <Isomeric SMILES>
CC1=NOC(=C1Br)NS(=O)(=O)C2=C(SC=C2)C(=O)NC3=CC=C(C=C3)C(C)C

>  <InChI Std. ID>
InChI=1S/C18H18BrN3O4S2/c1-10(2)12-4-6-13(7-5-12)20-17(23)16-14(8-9-27-16)28(24,25)22-18-15(19)11(3)21-26-18/h4-10,22H,1-3H3,(H,20,23)

>  <InChI Key>
BFXDKRQKGCLOJU-UHFFFAOYSA-N

