
 CHEMBL1223179

 56 61  0  0  0  0  0  0  0  0999 V2000
    2.2368   -3.9428   -1.8715 C   0  0  0  0  0
    2.3218   -3.3242   -0.4630 C   0  0  0  0  0
    1.5070   -4.5482    0.0806 C   0  0  0  0  0
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    0.3483   -4.1614    1.0235 C   0  0  0  0  0
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   -3.2489   -3.0530    4.2930 C   0  0  0  0  0
   -3.3295   -1.6252    3.8524 C   0  0  0  0  0
   -4.3045   -1.4557    2.7835 N   0  0  0  0  0
   -5.4453   -0.7146    2.8105 C   0  0  0  0  0
   -6.0299   -0.7546    1.6354 N   0  0  0  0  0
   -5.1845   -1.5371    0.9012 C   0  0  0  0  0
   -4.1216   -1.9992    1.5625 N   0  0  0  0  0
   -4.4510   -3.0291    6.5896 C   0  0  0  0  0
   -3.9464   -3.2869    7.8747 C   0  0  0  0  0
   -4.5122   -2.6821    9.0003 C   0  0  0  0  0
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   -5.5244   -2.1391    6.4571 C   0  0  0  0  0
   -6.2637   -1.0419   10.2317 Cl  0  0  0  0  0
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   -2.9551   -7.1085    6.3806 C   0  0  0  0  0
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   -4.5331   -8.3457    7.7145 C   0  0  0  0  0
   -5.5200   -7.4103    7.3983 C   0  0  0  0  0
   -5.2331   -6.3100    6.5766 C   0  0  0  0  0
   -6.5939   -5.3754    6.0666 Cl  0  0  0  0  0
    2.3302   -5.7232    0.5704 C   0  0  0  0  0
    2.7018   -5.5544    1.8631 F   0  0  0  0  0
    1.6425   -6.8860    0.4810 F   0  0  0  0  0
    3.4683   -5.8753   -0.1492 F   0  0  0  0  0
    2.0674   -3.2391   -2.6905 H   0  0  0  0  0
    3.0863   -4.5834   -2.1329 H   0  0  0  0  0
    1.8239   -2.3490   -0.4077 H   0  0  0  0  0
    3.3350   -3.2089   -0.0673 H   0  0  0  0  0
    0.9159   -5.7410   -1.7656 H   0  0  0  0  0
    0.0559   -4.1961   -1.6218 H   0  0  0  0  0
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   -3.6285   -0.9692    4.6764 H   0  0  0  0  0
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  1  4  1  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
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  2 42  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
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  8  9  1  0  0  0
  8 10  1  0  0  0
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 35 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1223179

>  <PubChem CID>
49865310

>  <Formula>
C25H18Cl2F3N7S

>  <Molecular Weight>
576.423000

>  <IUPAC Name>
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-thiadiazole

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(C1)(C2=NN=C(S2)C3=NN(C(=C3CN4C=NC=N4)C5=CC=C(C=C5)Cl)C6=CC=CC=C6Cl)C(F)(F)F

>  <Isomeric SMILES>
C1CC(C1)(C2=NN=C(S2)C3=NN(C(=C3CN4C=NC=N4)C5=CC=C(C=C5)Cl)C6=CC=CC=C6Cl)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H18Cl2F3N7S/c26-16-8-6-15(7-9-16)21-17(12-36-14-31-13-32-36)20(35-37(21)19-5-2-1-4-18(19)27)22-33-34-23(38-22)24(10-3-11-24)25(28,29)30/h1-2,4-9,13-14H,3,10-12H2

>  <InChI Key>
ARYZYLWNMYEBDQ-UHFFFAOYSA-N

