
 CHEMBL1912066

 54 56  0  0  0  0  0  0  0  0999 V2000
    7.8054   -0.6357    3.7241 C   0  0  0  0  0
    6.2973    0.2828    3.9480 S   0  0  0  0  0
    5.2597   -0.3035    3.1295 O   0  0  0  0  0
    6.1128    0.5135    5.3632 O   0  0  0  0  0
    6.7024    1.7800    3.2920 N   0  0  0  0  0
    6.5415    1.9597    1.8409 C   0  0  0  0  0
    6.9205    3.3888    1.4469 C   0  0  0  0  0
    8.3777    3.7772    1.7223 C   0  0  0  0  0
    9.3761    3.0795    0.7932 C   0  0  0  0  0
   10.8278    3.4587    1.1041 C   0  0  0  0  0
   11.0613    4.8711    0.8499 N   0  0  0  0  0
   12.2760    5.4290    1.0849 C   0  0  0  0  0
   12.7027    6.4524    0.3794 N   0  0  0  0  0
   13.9675    6.8314    0.7906 C   0  0  0  0  0
   14.4906    6.0981    1.8328 C   0  0  0  0  0
   13.3701    4.9014    2.3134 S   0  0  0  0  0
   14.6330    7.9408    0.1046 C   0  0  0  0  0
   15.9246    8.3918    0.2898 C   0  0  0  0  0
   16.1191    9.4291   -0.5853 N   0  0  0  0  0
   14.9733    9.6909   -1.2898 C   0  0  0  0  0
   14.0339    8.7586   -0.8934 C   0  0  0  0  0
   17.5315   10.3771   -0.6490 S   0  0  0  0  0
   18.5698    9.5838   -0.0211 O   0  0  0  0  0
   17.6150   10.8258   -2.0258 O   0  0  0  0  0
   17.2295   11.7866    0.3808 C   0  0  0  0  0
   17.8485   12.9943    0.0384 C   0  0  0  0  0
   17.6484   14.1233    0.8320 C   0  0  0  0  0
   16.8336   14.0453    1.9615 C   0  0  0  0  0
   16.2206   12.8390    2.3030 C   0  0  0  0  0
   16.4185   11.7027    1.5163 C   0  0  0  0  0
    8.6172   -0.1151    4.2357 H   0  0  0  0  0
    8.0094   -0.7342    2.6570 H   0  0  0  0  0
    7.6617   -1.6240    4.1659 H   0  0  0  0  0
    6.3208    2.5257    3.8793 H   0  0  0  0  0
    5.4912    1.8032    1.5718 H   0  0  0  0  0
    7.1504    1.2300    1.2993 H   0  0  0  0  0
    6.2737    4.0866    1.9943 H   0  0  0  0  0
    6.7028    3.5331    0.3815 H   0  0  0  0  0
    8.6338    3.5738    2.7685 H   0  0  0  0  0
    8.4632    4.8624    1.5870 H   0  0  0  0  0
    9.1423    3.3258   -0.2498 H   0  0  0  0  0
    9.2808    1.9929    0.8968 H   0  0  0  0  0
   11.4907    2.8585    0.4689 H   0  0  0  0  0
   11.0391    3.2040    2.1491 H   0  0  0  0  0
   10.6418    5.2193   -0.0076 H   0  0  0  0  0
   15.4461    6.2022    2.3244 H   0  0  0  0  0
   16.7184    8.0563    0.9449 H   0  0  0  0  0
   14.9264   10.4903   -2.0186 H   0  0  0  0  0
   13.0230    8.6737   -1.2748 H   0  0  0  0  0
   18.4895   13.0616   -0.8390 H   0  0  0  0  0
   18.1300   15.0631    0.5727 H   0  0  0  0  0
   16.6801   14.9263    2.5806 H   0  0  0  0  0
   15.5920   12.7847    3.1893 H   0  0  0  0  0
   15.9439   10.7746    1.8191 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  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1912066

>  <PubChem CID>
57396287

>  <Formula>
C19H24N4O4S3

>  <Molecular Weight>
468.605000

>  <IUPAC Name>
N-[5-[[4-[1-(benzenesulfonyl)pyrrol-3-yl]-1,3-thiazol-2-yl]amino]pentyl]methanesulfonamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)NCCCCCNC1=NC(=CS1)C2=CN(C=C2)S(=O)(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CS(=O)(=O)NCCCCCNC1=NC(=CS1)C2=CN(C=C2)S(=O)(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C19H24N4O4S3/c1-29(24,25)21-12-7-3-6-11-20-19-22-18(15-28-19)16-10-13-23(14-16)30(26,27)17-8-4-2-5-9-17/h2,4-5,8-10,13-15,21H,3,6-7,11-12H2,1H3,(H,20,22)

>  <InChI Key>
APWIBTPOEWJHGI-UHFFFAOYSA-N

