
 CHEMBL403313

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.5728    0.6789    2.7601 C   0  0  0  0  0
    4.2224    1.2716    1.5649 N   0  0  0  0  0
    3.6518    0.6894    0.3245 C   0  0  0  0  0
    4.3142    2.9632    1.5477 S   0  0  0  0  0
    4.9878    3.3808    0.3437 O   0  0  0  0  0
    3.0046    3.4666    1.8905 O   0  0  0  0  0
    5.2857    3.2272    2.8466 N   0  0  0  0  0
    6.6517    2.9610    2.9948 C   0  0  0  0  0
    7.0908    2.8121    4.1301 O   0  0  0  0  0
    7.5683    2.9819    1.7968 C   0  0  0  0  0
    7.9545    4.4222    1.4610 C   0  0  0  0  0
    8.8081    4.4933    0.1947 C   0  0  0  0  0
    9.3645    5.8668   -0.0766 C   0  0  0  0  0
    8.6720    7.0443   -0.3729 C   0  0  0  0  0
    9.6270    8.0307   -0.5174 N   0  0  0  0  0
   10.8956    7.5446   -0.3400 C   0  0  0  0  0
   10.7709    6.1854   -0.0786 C   0  0  0  0  0
   11.9528    5.4357    0.1144 C   0  0  0  0  0
   13.2018    6.0726    0.0358 C   0  0  0  0  0
   13.2820    7.4443   -0.2131 C   0  0  0  0  0
   12.1270    8.2073   -0.4044 C   0  0  0  0  0
   14.4022    5.3060    0.2015 C   0  0  0  0  0
   15.3755    4.6862    0.3281 N   0  0  0  0  0
    7.2442    7.3572   -0.5564 C   0  0  0  0  0
    6.3612    6.4346   -1.1347 C   0  0  0  0  0
    5.0124    6.7505   -1.3271 C   0  0  0  0  0
    4.5422    8.0035   -0.9635 C   0  0  0  0  0
    5.3922    8.9416   -0.3960 C   0  0  0  0  0
    6.7355    8.6160   -0.1845 C   0  0  0  0  0
    3.2555    8.3146   -1.1661 F   0  0  0  0  0
    4.1025    0.9615    3.6733 H   0  0  0  0  0
    3.6032   -0.4141    2.6964 H   0  0  0  0  0
    2.5251    0.9870    2.8349 H   0  0  0  0  0
    4.0280   -0.3324    0.2071 H   0  0  0  0  0
    3.9558    1.2446   -0.5664 H   0  0  0  0  0
    2.5583    0.6599    0.3680 H   0  0  0  0  0
    4.7722    3.2833    3.7195 H   0  0  0  0  0
    7.1209    2.4580    0.9499 H   0  0  0  0  0
    8.4689    2.4119    2.0584 H   0  0  0  0  0
    8.5045    4.8548    2.3072 H   0  0  0  0  0
    7.0529    5.0340    1.3471 H   0  0  0  0  0
    8.2369    4.1465   -0.6726 H   0  0  0  0  0
    9.6366    3.7818    0.2955 H   0  0  0  0  0
    9.4224    8.9895   -0.7573 H   0  0  0  0  0
   11.8961    4.3681    0.3095 H   0  0  0  0  0
   14.2527    7.9356   -0.2678 H   0  0  0  0  0
   12.1901    9.2726   -0.6040 H   0  0  0  0  0
    6.7032    5.4559   -1.4552 H   0  0  0  0  0
    4.3338    6.0228   -1.7608 H   0  0  0  0  0
    5.0058    9.9169   -0.1180 H   0  0  0  0  0
    7.3737    9.3606    0.2845 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 22 23  3  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL403313

>  <PubChem CID>
24879232

>  <Formula>
C21H21FN4O3S

>  <Molecular Weight>
428.482000

>  <IUPAC Name>
4-[5-cyano-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(dimethylsulfamoyl)butanamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)S(=O)(=O)NC(=O)CCCC1=C(NC2=C1C=C(C=C2)C#N)C3=CC=C(C=C3)F

>  <Isomeric SMILES>
CN(C)S(=O)(=O)NC(=O)CCCC1=C(NC2=C1C=C(C=C2)C#N)C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C21H21FN4O3S/c1-26(2)30(28,29)25-20(27)5-3-4-17-18-12-14(13-23)6-11-19(18)24-21(17)15-7-9-16(22)10-8-15/h6-12,24H,3-5H2,1-2H3,(H,25,27)

>  <InChI Key>
ANXLTXNOZIKJSV-UHFFFAOYSA-N

