
 CHEMBL486958

 52 55  0  0  0  0  0  0  0  0999 V2000
    6.6057    5.5816   -2.5855 C   0  0  0  0  0
    6.3397    4.1595   -2.1137 C   0  0  0  0  0
    6.6549    3.9165   -0.6218 C   0  0  0  0  0
    5.8027    4.8020    0.3097 C   0  0  0  0  0
    6.2008    4.6852    1.7777 C   0  0  0  0  0
    6.4379    2.4670   -0.3274 C   0  0  0  0  0
    5.3172    1.8212   -0.0896 N   0  0  0  0  0
    5.6626    0.4976    0.0626 N   0  0  0  0  0
    6.9728    0.4129   -0.0957 C   0  0  0  0  0
    7.5322    1.6487   -0.3447 O   0  0  0  0  0
    7.7492   -0.8738   -0.0541 C   0  0  0  0  0
    9.0679   -0.9012   -0.2500 N   0  0  0  0  0
    9.4224   -2.2042   -0.1783 N   0  0  0  0  0
    8.3111   -3.0344    0.0021 C   0  0  0  0  0
    7.2261   -2.1732    0.1678 C   0  0  0  0  0
    5.8193   -2.5305    0.5022 C   0  0  0  0  0
    8.3245   -4.5017    0.1010 C   0  0  0  0  0
    9.2176   -5.1769    0.9445 C   0  0  0  0  0
    9.2138   -6.5745    1.0123 C   0  0  0  0  0
    8.2940   -7.3042    0.2630 C   0  0  0  0  0
    7.3825   -6.6500   -0.5601 C   0  0  0  0  0
    7.4044   -5.2552   -0.6461 C   0  0  0  0  0
    8.2815   -9.0213    0.3577 Cl  0  0  0  0  0
   10.7858   -2.5535   -0.3934 C   0  0  0  0  0
   11.8302   -1.8225    0.2039 C   0  0  0  0  0
   13.1614   -2.1944   -0.0228 C   0  0  0  0  0
   13.4533   -3.2812   -0.8415 C   0  0  0  0  0
   12.4289   -4.0032   -1.4472 C   0  0  0  0  0
   11.0969   -3.6405   -1.2286 C   0  0  0  0  0
   15.0905   -3.7450   -1.0929 Cl  0  0  0  0  0
   11.5917   -0.5497    1.3550 Cl  0  0  0  0  0
    6.5212    5.6350   -3.6759 H   0  0  0  0  0
    7.6114    5.9103   -2.3067 H   0  0  0  0  0
    5.8786    6.2845   -2.1687 H   0  0  0  0  0
    6.9526    3.4806   -2.7220 H   0  0  0  0  0
    5.2941    3.9028   -2.3284 H   0  0  0  0  0
    7.7134    4.1544   -0.4513 H   0  0  0  0  0
    4.7392    4.5523    0.2061 H   0  0  0  0  0
    5.9086    5.8553    0.0285 H   0  0  0  0  0
    6.0982    3.6613    2.1488 H   0  0  0  0  0
    5.5597    5.3270    2.3908 H   0  0  0  0  0
    7.2375    5.0041    1.9254 H   0  0  0  0  0
    5.3759   -1.7982    1.1834 H   0  0  0  0  0
    5.7609   -3.4980    1.0107 H   0  0  0  0  0
    5.2116   -2.5790   -0.4063 H   0  0  0  0  0
    9.9288   -4.6282    1.5581 H   0  0  0  0  0
    9.9258   -7.0845    1.6561 H   0  0  0  0  0
    6.6536   -7.2149   -1.1355 H   0  0  0  0  0
    6.6890   -4.7612   -1.3012 H   0  0  0  0  0
   13.9694   -1.6475    0.4579 H   0  0  0  0  0
   12.6594   -4.8463   -2.0946 H   0  0  0  0  0
   10.3207   -4.1994   -1.7471 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  6  1  0  0  0
  3  4  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 40  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
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 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL486958

>  <PubChem CID>
11995769

>  <Formula>
C23H21Cl3N4O

>  <Molecular Weight>
475.798000

>  <IUPAC Name>
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(CC)C1=NN=C(O1)C2=NN(C(=C2C)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CCC(CC)C1=NN=C(O1)C2=NN(C(=C2C)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C23H21Cl3N4O/c1-4-14(5-2)22-27-28-23(31-22)20-13(3)21(15-6-8-16(24)9-7-15)30(29-20)19-11-10-17(25)12-18(19)26/h6-12,14H,4-5H2,1-3H3

>  <InChI Key>
ABLKGAFPXACHFA-UHFFFAOYSA-N

