
 CHEMBL402942

 55 57  0  0  0  0  0  0  0  0999 V2000
    9.2332    9.8012    3.6207 C   0  0  0  0  0
    8.7832   10.2012    2.3282 O   0  0  0  0  0
    9.5251    9.5307    1.3099 C   0  0  0  0  0
    8.9284    9.8329   -0.0617 C   0  0  0  0  0
    7.5002    9.4558   -0.1876 N   0  0  0  0  0
    7.0364    7.8529   -0.2030 S   0  0  0  0  0
    7.3588    7.2725    1.0739 O   0  0  0  0  0
    5.6889    7.8248   -0.7130 O   0  0  0  0  0
    8.0147    7.2774   -1.3903 N   0  0  0  0  0
    8.9735    6.2558   -1.3683 C   0  0  0  0  0
    9.3265    5.7743   -2.4399 O   0  0  0  0  0
    9.5963    5.8156   -0.0616 C   0  0  0  0  0
   11.1056    5.5967   -0.1522 C   0  0  0  0  0
   11.8714    6.8722   -0.5402 C   0  0  0  0  0
   13.3570    6.6609   -0.5015 C   0  0  0  0  0
   14.2087    6.2804   -1.5419 C   0  0  0  0  0
   15.4621    6.1478   -0.9734 N   0  0  0  0  0
   15.4709    6.5262    0.3450 C   0  0  0  0  0
   14.1642    6.8609    0.6735 C   0  0  0  0  0
   13.8958    7.2963    1.9905 C   0  0  0  0  0
   14.9448    7.3869    2.9212 C   0  0  0  0  0
   16.2442    7.0296    2.5544 C   0  0  0  0  0
   16.5307    6.5884    1.2578 C   0  0  0  0  0
   14.6730    7.8516    4.2508 C   0  0  0  0  0
   14.4413    8.2331    5.3232 N   0  0  0  0  0
   13.9954    6.0143   -2.9797 C   0  0  0  0  0
   15.0376    6.2120   -3.9053 C   0  0  0  0  0
   14.8537    5.9588   -5.2697 C   0  0  0  0  0
   13.6197    5.5211   -5.7265 C   0  0  0  0  0
   12.5712    5.3267   -4.8432 C   0  0  0  0  0
   12.7649    5.5642   -3.4786 C   0  0  0  0  0
   13.4408    5.2862   -7.0323 F   0  0  0  0  0
    8.6927   10.3810    4.3724 H   0  0  0  0  0
   10.3058    9.9926    3.7309 H   0  0  0  0  0
    9.0263    8.7381    3.7813 H   0  0  0  0  0
    9.5356    8.4600    1.5116 H   0  0  0  0  0
   10.5623    9.8853    1.3337 H   0  0  0  0  0
    9.5177    9.3641   -0.8554 H   0  0  0  0  0
    8.9716   10.9154   -0.2315 H   0  0  0  0  0
    6.9392    9.9508    0.5134 H   0  0  0  0  0
    7.6247    7.4629   -2.3114 H   0  0  0  0  0
    9.1019    4.8862    0.2412 H   0  0  0  0  0
    9.4414    6.5454    0.7240 H   0  0  0  0  0
   11.3246    4.7823   -0.8501 H   0  0  0  0  0
   11.4562    5.2508    0.8292 H   0  0  0  0  0
   11.6093    7.6765    0.1580 H   0  0  0  0  0
   11.5669    7.2372   -1.5263 H   0  0  0  0  0
   16.2806    5.8261   -1.4685 H   0  0  0  0  0
   12.8844    7.5700    2.2786 H   0  0  0  0  0
   17.0546    7.0940    3.2790 H   0  0  0  0  0
   17.5421    6.3121    0.9752 H   0  0  0  0  0
   16.0079    6.5836   -3.5868 H   0  0  0  0  0
   15.6638    6.1081   -5.9761 H   0  0  0  0  0
   11.6067    4.9890   -5.2099 H   0  0  0  0  0
   11.9234    5.3773   -2.8253 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 24 25  3  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL402942

>  <PubChem CID>
44447937

>  <Formula>
C22H23FN4O4S

>  <Molecular Weight>
458.508000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C22H23FN4O4S/c1-31-12-11-25-32(29,30)27-21(28)4-2-3-18-19-13-15(14-24)5-10-20(19)26-22(18)16-6-8-17(23)9-7-16/h5-10,13,25-26H,2-4,11-12H2,1H3,(H,27,28)

>  <InChI Key>
CCQIMWXDQUFPQD-UHFFFAOYSA-N

