
 CHEMBL486756

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.9013   -0.4908    1.0972 C   0  0  0  0  0
    2.0268    0.2954   -0.1995 C   0  0  0  0  0
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    3.0705    3.8280    0.1277 N   0  0  0  0  0
    4.2789    3.2309    0.2238 N   0  0  0  0  0
    4.0540    1.9213    0.1100 C   0  0  0  0  0
    5.1870    0.9345    0.1443 C   0  0  0  0  0
    5.0611   -0.3685   -0.0372 N   0  0  0  0  0
    6.3110   -0.9253    0.1256 N   0  0  0  0  0
    7.1278    0.0715    0.3941 C   0  0  0  0  0
    6.4918    1.2816    0.4128 O   0  0  0  0  0
    8.5827    0.0354    0.7619 C   0  0  0  0  0
    9.2807   -1.1130    0.0130 C   0  0  0  0  0
    9.2844    1.3555    0.3990 C   0  0  0  0  0
    8.7024   -0.2027    2.2766 C   0  0  0  0  0
    2.9973    5.2525    0.2138 C   0  0  0  0  0
    3.9944    6.0806   -0.3426 C   0  0  0  0  0
    3.9122    7.4734   -0.2023 C   0  0  0  0  0
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    1.8533    7.2443    1.0315 C   0  0  0  0  0
    1.9295    5.8537    0.9041 C   0  0  0  0  0
    2.7503    9.7564    0.6403 Cl  0  0  0  0  0
    5.2939    5.5193   -1.3439 Cl  0  0  0  0  0
    0.6093    3.1616   -0.0302 C   0  0  0  0  0
    0.0736    3.8507   -1.1258 C   0  0  0  0  0
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   -1.6238    2.9562    0.9087 C   0  0  0  0  0
   -0.2509    2.7128    0.9831 C   0  0  0  0  0
   -3.8324    3.9573   -0.2706 Cl  0  0  0  0  0
    1.4319   -1.4609    0.9053 H   0  0  0  0  0
    1.2883    0.0427    1.8298 H   0  0  0  0  0
    2.8777   -0.6745    1.5559 H   0  0  0  0  0
    1.0292    0.4154   -0.6381 H   0  0  0  0  0
    2.5977   -0.2891   -0.9301 H   0  0  0  0  0
    8.8367   -2.0844    0.2608 H   0  0  0  0  0
   10.3455   -1.1628    0.2681 H   0  0  0  0  0
    9.2024   -0.9844   -1.0732 H   0  0  0  0  0
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    9.1912    1.5751   -0.6710 H   0  0  0  0  0
   10.3528    1.3145    0.6406 H   0  0  0  0  0
    8.2126    0.5968    2.8453 H   0  0  0  0  0
    9.7510   -0.2432    2.5916 H   0  0  0  0  0
    8.2286   -1.1472    2.5705 H   0  0  0  0  0
    4.6759    8.1114   -0.6422 H   0  0  0  0  0
    1.0229    7.6911    1.5736 H   0  0  0  0  0
    1.1635    5.2655    1.4016 H   0  0  0  0  0
    0.7167    4.1944   -1.9335 H   0  0  0  0  0
   -1.7070    4.6399   -2.0482 H   0  0  0  0  0
   -2.2787    2.5997    1.6995 H   0  0  0  0  0
    0.1433    2.1720    1.8409 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  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL486756

>  <PubChem CID>
25150240

>  <Formula>
C23H21Cl3N4O

>  <Molecular Weight>
475.798000

>  <IUPAC Name>
2-tert-butyl-5-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-1,3,4-oxadiazole

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=C(N(N=C1C2=NN=C(O2)C(C)(C)C)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CCC1=C(N(N=C1C2=NN=C(O2)C(C)(C)C)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl

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

>  <InChI Key>
BHZGXFWFPHVSCI-UHFFFAOYSA-N

