
 CHEMBL104364

 39 40  0  0  0  0  0  0  0  0999 V2000
   -8.5033   -0.6097   -1.3535 C   0  0  0  0  0
   -9.8344   -1.0291   -1.4176 C   0  0  0  0  0
  -10.3480   -1.5214   -2.6153 C   0  0  0  0  0
   -9.5448   -1.5942   -3.7502 C   0  0  0  0  0
   -8.2147   -1.1729   -3.6854 C   0  0  0  0  0
   -7.6787   -0.6775   -2.4862 C   0  0  0  0  0
   -6.2367   -0.2469   -2.4144 C   0  0  0  0  0
   -6.0230    1.4392   -3.0039 S   0  0  0  0  0
   -4.6315    1.8030   -2.8349 O   0  0  0  0  0
   -6.6786    1.5979   -4.2825 O   0  0  0  0  0
   -6.9304    2.3506   -1.9081 N   0  0  0  0  0
   -6.1822    3.1461   -0.9219 C   0  0  0  0  0
   -7.1468    3.8518    0.0301 C   0  0  0  0  0
   -7.9097    2.8772    0.9303 C   0  0  0  0  0
   -8.7901    3.6244    1.9351 C   0  0  0  0  0
   -9.5805    2.6870    2.7761 C   0  0  0  0  0
  -10.9308    2.4162    2.8329 C   0  0  0  0  0
  -11.1987    1.4567    3.7740 N   0  0  0  0  0
  -10.0356    1.1487    4.2973 C   0  0  0  0  0
   -9.0253    1.8735    3.7334 N   0  0  0  0  0
  -12.1462   -2.0975   -2.7004 Br  0  0  0  0  0
   -8.1174   -0.2295   -0.4101 H   0  0  0  0  0
  -10.4595   -0.9687   -0.5299 H   0  0  0  0  0
   -9.9417   -1.9732   -4.6885 H   0  0  0  0  0
   -7.6017   -1.2285   -4.5841 H   0  0  0  0  0
   -5.6112   -0.8880   -3.0439 H   0  0  0  0  0
   -5.8439   -0.2981   -1.3940 H   0  0  0  0  0
   -7.6694    2.8466   -2.4131 H   0  0  0  0  0
   -5.5971    3.9086   -1.4482 H   0  0  0  0  0
   -5.5009    2.5027   -0.3547 H   0  0  0  0  0
   -7.8597    4.4578   -0.5427 H   0  0  0  0  0
   -6.5697    4.5426    0.6571 H   0  0  0  0  0
   -7.1958    2.2376    1.4648 H   0  0  0  0  0
   -8.5332    2.2146    0.3183 H   0  0  0  0  0
   -9.4737    4.2939    1.3982 H   0  0  0  0  0
   -8.1694    4.2579    2.5806 H   0  0  0  0  0
  -11.7245    2.8602    2.2452 H   0  0  0  0  0
   -9.8644    0.4198    5.0781 H   0  0  0  0  0
   -8.0468    1.8102    3.9769 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL104364

>  <PubChem CID>
44335851

>  <Formula>
C14H18BrN3O2S

>  <Molecular Weight>
372.281000

>  <IUPAC Name>
1-(4-bromophenyl)-N-[4-(1H-imidazol-5-yl)butyl]methanesulfonamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC=C1CS(=O)(=O)NCCCCC2=CN=CN2)Br

>  <Isomeric SMILES>
C1=CC(=CC=C1CS(=O)(=O)NCCCCC2=CN=CN2)Br

>  <InChI Std. ID>
InChI=1S/C14H18BrN3O2S/c15-13-6-4-12(5-7-13)10-21(19,20)18-8-2-1-3-14-9-16-11-17-14/h4-7,9,11,18H,1-3,8,10H2,(H,16,17)

>  <InChI Key>
BZPCQQWWVCAOBD-UHFFFAOYSA-N

