
 CHEMBL404661

 44 46  0  0  0  0  0  0  0  0999 V2000
   11.6144    3.0713   -5.0886 C   0  0  0  0  0
   11.2459    4.6208   -5.8783 S   0  0  0  0  0
   11.6040    5.6958   -4.9790 O   0  0  0  0  0
   11.7543    4.5624   -7.2304 O   0  0  0  0  0
    9.6027    4.5565   -5.9857 N   0  0  0  0  0
    8.6357    4.9031   -5.0509 C   0  0  0  0  0
    7.4648    4.6649   -5.3062 O   0  0  0  0  0
    9.0622    5.4920   -3.9010 N   0  0  0  0  0
    8.1435    6.0917   -2.9492 C   0  0  0  0  0
    8.5862    5.9102   -1.4941 C   0  0  0  0  0
    9.8917    6.5866   -1.1684 C   0  0  0  0  0
   10.1228    7.9039   -0.7634 C   0  0  0  0  0
   11.4945    8.0452   -0.6773 N   0  0  0  0  0
   12.1484    6.8772   -0.9670 C   0  0  0  0  0
   11.1717    5.9282   -1.2379 C   0  0  0  0  0
   11.5842    4.6071   -1.5177 C   0  0  0  0  0
   12.9504    4.3053   -1.5216 C   0  0  0  0  0
   13.9066    5.2869   -1.2820 C   0  0  0  0  0
   13.5199    6.5984   -0.9963 C   0  0  0  0  0
   13.5093    2.5238   -1.8342 Br  0  0  0  0  0
    9.2397    9.0334   -0.4266 C   0  0  0  0  0
    9.6303   10.3551   -0.7129 C   0  0  0  0  0
    8.8371   11.4411   -0.3289 C   0  0  0  0  0
    7.6358   11.2126    0.3258 C   0  0  0  0  0
    7.2202    9.9207    0.6131 C   0  0  0  0  0
    8.0278    8.8369    0.2511 C   0  0  0  0  0
    6.8751   12.2510    0.6951 F   0  0  0  0  0
   11.3089    2.2548   -5.7450 H   0  0  0  0  0
   11.0856    3.0215   -4.1362 H   0  0  0  0  0
   12.6928    3.0301   -4.9240 H   0  0  0  0  0
    9.2459    4.1733   -6.8561 H   0  0  0  0  0
   10.0149    5.8540   -3.9103 H   0  0  0  0  0
    7.1502    5.6470   -3.0765 H   0  0  0  0  0
    8.0647    7.1536   -3.2063 H   0  0  0  0  0
    8.6711    4.8380   -1.2763 H   0  0  0  0  0
    7.7905    6.2744   -0.8414 H   0  0  0  0  0
   11.9637    8.8935   -0.3968 H   0  0  0  0  0
   10.8458    3.8364   -1.7118 H   0  0  0  0  0
   14.9657    5.0420   -1.3037 H   0  0  0  0  0
   14.2611    7.3659   -0.7984 H   0  0  0  0  0
   10.5601   10.5614   -1.2377 H   0  0  0  0  0
    9.1517   12.4593   -0.5346 H   0  0  0  0  0
    6.2808    9.7619    1.1332 H   0  0  0  0  0
    7.7061    7.8427    0.5433 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  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL404661

>  <PubChem CID>
44447944

>  <Formula>
C18H17BrFN3O3S

>  <Molecular Weight>
454.314000

>  <IUPAC Name>
1-[2-[5-bromo-2-(4-fluorophenyl)-1H-indol-3-yl]ethyl]-3-methylsulfonylurea

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CS(=O)(=O)NC(=O)NCCC1=C(NC2=C1C=C(C=C2)Br)C3=CC=C(C=C3)F

>  <Isomeric SMILES>
CS(=O)(=O)NC(=O)NCCC1=C(NC2=C1C=C(C=C2)Br)C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C18H17BrFN3O3S/c1-27(25,26)23-18(24)21-9-8-14-15-10-12(19)4-7-16(15)22-17(14)11-2-5-13(20)6-3-11/h2-7,10,22H,8-9H2,1H3,(H2,21,23,24)

>  <InChI Key>
ASQXPPFKSBAWCP-UHFFFAOYSA-N

