
 CHEMBL574403

 45 49  0  0  0  0  0  0  0  0999 V2000
   -2.1885    0.7428    0.3673 C   0  0  0  0  0
   -2.5414   -0.7347    0.2212 C   0  0  0  0  0
   -1.2182   -1.4682    0.1571 C   0  0  0  0  0
   -1.2370   -2.7629    0.1217 N   0  0  0  0  0
   -0.0562   -3.4299    0.0838 N   0  0  0  0  0
    0.1066   -4.6617   -0.4745 C   0  0  0  0  0
    1.1505   -5.4322   -0.3262 N   0  0  0  0  0
    0.7893   -6.6373   -1.1359 C   0  0  0  0  0
   -0.7254   -6.5567   -1.3613 C   0  0  0  0  0
   -0.9313   -5.1391   -1.2190 N   0  0  0  0  0
   -0.1237   -0.4919    0.1192 C   0  0  0  0  0
   -0.6997    0.7755    0.2301 C   0  0  0  0  0
    0.0873    1.9184    0.2285 C   0  0  0  0  0
    1.4709    1.7748    0.1282 C   0  0  0  0  0
    2.0480    0.5016    0.0216 C   0  0  0  0  0
    1.2498   -0.6463   -0.0136 C   0  0  0  0  0
    3.4718    0.4059   -0.0847 N   0  0  0  0  0
    4.1199    0.3566   -1.6489 S   0  0  0  0  0
    5.5586    0.3061   -1.5131 O   0  0  0  0  0
    3.4095   -0.6543   -2.3943 O   0  0  0  0  0
    3.7965    1.8681   -2.4348 C   0  0  0  0  0
    4.1176    3.1742   -2.0873 C   0  0  0  0  0
    3.6260    4.0948   -2.9894 N   0  0  0  0  0
    3.0506    3.3439   -3.8814 C   0  0  0  0  0
    3.1244    2.0067   -3.6198 N   0  0  0  0  0
    2.5251    1.2057   -4.5726 C   0  0  0  0  0
    1.9824    1.9255   -5.5689 C   0  0  0  0  0
    2.1968    3.6662   -5.3581 S   0  0  0  0  0
    4.9791    3.6764   -0.7037 Cl  0  0  0  0  0
   -2.4909    1.1193    1.3501 H   0  0  0  0  0
   -2.6749    1.3402   -0.4105 H   0  0  0  0  0
   -3.1361   -1.0916    1.0683 H   0  0  0  0  0
   -3.1012   -0.9211   -0.7018 H   0  0  0  0  0
    0.6426   -3.2312    0.7935 H   0  0  0  0  0
    1.3311   -6.5950   -2.0882 H   0  0  0  0  0
    1.0696   -7.5554   -0.6118 H   0  0  0  0  0
   -1.2640   -7.1003   -0.5774 H   0  0  0  0  0
   -1.0285   -6.9317   -2.3420 H   0  0  0  0  0
   -1.8262   -4.8044   -0.8783 H   0  0  0  0  0
   -0.3571    2.9061    0.3180 H   0  0  0  0  0
    2.0963    2.6635    0.1609 H   0  0  0  0  0
    1.7045   -1.6182   -0.1574 H   0  0  0  0  0
    3.8700   -0.3754    0.4405 H   0  0  0  0  0
    2.5169    0.1289   -4.4916 H   0  0  0  0  0
    1.4624    1.5173   -6.4262 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3 11  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
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  9 38  1  0  0  0
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 18 19  2  0  0  0
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 27 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL574403

>  <PubChem CID>
45483622

>  <Formula>
C17H16ClN7O2S2

>  <Molecular Weight>
449.932000

>  <IUPAC Name>
6-chloro-N-[(3E)-3-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-1,2-dihydroinden-5-yl]imidazo[2,1-b][1,3]thiazole-5-sulfonamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(=NNC2=NCCN2)C3=C1C=CC(=C3)NS(=O)(=O)C4=C(N=C5N4C=CS5)Cl

>  <Isomeric SMILES>
C1C/C(=N\NC2=NCCN2)/C3=C1C=CC(=C3)NS(=O)(=O)C4=C(N=C5N4C=CS5)Cl

>  <InChI Std. ID>
InChI=1S/C17H16ClN7O2S2/c18-14-15(25-7-8-28-17(25)21-14)29(26,27)24-11-3-1-10-2-4-13(12(10)9-11)22-23-16-19-5-6-20-16/h1,3,7-9,24H,2,4-6H2,(H2,19,20,23)/b22-13+

>  <InChI Key>
AIZSVQXXMKTPQP-LPYMAVHISA-N

