
 CHEMBL1912087

 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.1999    5.5791   -3.5629 C   0  0  0  0  0
   -4.1356    4.1101   -3.3397 C   0  0  0  0  0
   -3.0474    3.2693   -3.5119 C   0  0  0  0  0
   -3.4842    1.6660   -3.0827 S   0  0  0  0  0
   -5.0764    2.1959   -2.7326 C   0  0  0  0  0
   -5.2931    3.4810   -2.8966 N   0  0  0  0  0
   -6.0967    1.2259   -2.2502 C   0  0  0  0  0
   -1.3753    3.5249   -4.0199 S   0  0  0  0  0
   -0.8994    2.2909   -4.5943 O   0  0  0  0  0
   -1.3839    4.7512   -4.7894 O   0  0  0  0  0
   -0.4372    3.8048   -2.6376 N   0  0  0  0  0
   -0.6628    5.0886   -1.9455 C   0  0  0  0  0
    0.2434    5.1719   -0.7154 C   0  0  0  0  0
    0.1201    6.4986    0.0433 C   0  0  0  0  0
   -1.2736    6.7483    0.6248 C   0  0  0  0  0
   -1.3351    8.0674    1.4006 C   0  0  0  0  0
   -2.6789    8.2563    1.9093 N   0  0  0  0  0
   -3.1502    9.5021    2.1308 C   0  0  0  0  0
   -2.5245   10.6122    1.8223 N   0  0  0  0  0
   -3.3051   11.7189    2.1437 C   0  0  0  0  0
   -4.5334   11.4139    2.6974 C   0  0  0  0  0
   -4.6974    9.7181    2.8552 S   0  0  0  0  0
   -2.8535   13.0854    1.8924 C   0  0  0  0  0
   -1.5702   13.3253    1.4115 C   0  0  0  0  0
   -1.1838   14.6372    1.1491 C   0  0  0  0  0
   -2.0861   15.6688    1.3761 C   0  0  0  0  0
   -3.3401   15.3456    1.8680 C   0  0  0  0  0
   -3.7435   14.0839    2.1330 N   0  0  0  0  0
   -4.8502    6.0441   -2.8161 H   0  0  0  0  0
   -4.6079    5.7934   -4.5540 H   0  0  0  0  0
   -3.2191    6.0519   -3.4776 H   0  0  0  0  0
   -7.0916    1.6809   -2.2621 H   0  0  0  0  0
   -5.8754    0.9223   -1.2223 H   0  0  0  0  0
   -6.1280    0.3328   -2.8821 H   0  0  0  0  0
    0.5407    3.6262   -2.8755 H   0  0  0  0  0
   -1.7115    5.1457   -1.6418 H   0  0  0  0  0
   -0.4339    5.9204   -2.6214 H   0  0  0  0  0
    1.2868    5.0532   -1.0326 H   0  0  0  0  0
    0.0302    4.3359   -0.0394 H   0  0  0  0  0
    0.3950    7.3245   -0.6233 H   0  0  0  0  0
    0.8516    6.4955    0.8598 H   0  0  0  0  0
   -1.5573    5.9167    1.2809 H   0  0  0  0  0
   -2.0170    6.7856   -0.1793 H   0  0  0  0  0
   -1.0480    8.8832    0.7229 H   0  0  0  0  0
   -0.6216    8.0577    2.2347 H   0  0  0  0  0
   -3.0540    7.5113    2.4895 H   0  0  0  0  0
   -5.3138   12.0924    3.0108 H   0  0  0  0  0
   -0.8805   12.5045    1.2357 H   0  0  0  0  0
   -0.1897   14.8488    0.7653 H   0  0  0  0  0
   -1.8203   16.7007    1.1732 H   0  0  0  0  0
   -4.0786   16.1177    2.0638 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  7 34  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 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1912087

>  <PubChem CID>
57398085

>  <Formula>
C18H23N5O2S3

>  <Molecular Weight>
437.595000

>  <IUPAC Name>
2,4-dimethyl-N-[5-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]pentyl]-1,3-thiazole-5-sulfonamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(SC(=N1)C)S(=O)(=O)NCCCCCNC2=NC(=CS2)C3=CC=CC=N3

>  <Isomeric SMILES>
CC1=C(SC(=N1)C)S(=O)(=O)NCCCCCNC2=NC(=CS2)C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C18H23N5O2S3/c1-13-17(27-14(2)22-13)28(24,25)21-11-6-3-5-10-20-18-23-16(12-26-18)15-8-4-7-9-19-15/h4,7-9,12,21H,3,5-6,10-11H2,1-2H3,(H,20,23)

>  <InChI Key>
BIZYCHPTCHHJOA-UHFFFAOYSA-N

