
 CHEMBL511907

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.3603   -0.7041    0.7714 C   0  0  0  0  0
    1.6086    0.0539   -0.5463 C   0  0  0  0  0
    2.5781   -0.7757   -1.4351 C   0  0  0  0  0
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    2.4713    3.6910   -0.0899 N   0  0  0  0  0
    3.6989    3.1535   -0.1797 N   0  0  0  0  0
    3.5400    1.8417    0.0070 C   0  0  0  0  0
    4.7112    0.9905    0.3271 C   0  0  0  0  0
    4.6425   -0.2211    0.5350 O   0  0  0  0  0
    5.9838    1.5521    0.3982 N   0  0  0  0  0
    6.2214    2.6548    1.2841 N   0  0  0  0  0
    6.5947    2.2021    2.6353 C   0  0  0  0  0
    7.9810    1.5568    2.7020 C   0  0  0  0  0
    9.0506    2.4642    2.1011 C   0  0  0  0  0
    8.6414    2.9660    0.7191 C   0  0  0  0  0
    7.2322    3.5661    0.7305 C   0  0  0  0  0
    2.4119    5.1137   -0.0388 C   0  0  0  0  0
    1.5807    5.8341    0.8290 C   0  0  0  0  0
    1.5989    7.2372    0.7953 C   0  0  0  0  0
    2.4601    7.9159   -0.0654 C   0  0  0  0  0
    3.3267    7.2109   -0.8935 C   0  0  0  0  0
    3.3068    5.8165   -0.8735 C   0  0  0  0  0
    2.4860    9.6345   -0.0720 Cl  0  0  0  0  0
    0.6663    5.1178    2.1075 Cl  0  0  0  0  0
    0.0330    3.0342   -0.2690 C   0  0  0  0  0
   -0.8760    2.4175    0.6051 C   0  0  0  0  0
   -2.2449    2.7013    0.5470 C   0  0  0  0  0
   -2.7118    3.6532   -0.3520 C   0  0  0  0  0
   -1.8262    4.3054   -1.2049 C   0  0  0  0  0
   -0.4629    3.9815   -1.1787 C   0  0  0  0  0
   -4.3904    4.0284   -0.4054 Cl  0  0  0  0  0
    0.6061   -0.2076    1.3885 H   0  0  0  0  0
    2.2688   -0.7739    1.3788 H   0  0  0  0  0
    1.0099   -1.7250    0.5815 H   0  0  0  0  0
    3.3539   -1.2815   -0.8611 H   0  0  0  0  0
    3.0555   -0.1573   -2.2027 H   0  0  0  0  0
    2.0620   -1.5954   -1.9493 H   0  0  0  0  0
   -0.5713    0.3645   -0.7788 H   0  0  0  0  0
    0.0406   -0.9455   -1.7248 H   0  0  0  0  0
    0.3723    0.7100   -2.2454 H   0  0  0  0  0
    6.6604    0.8021    0.4745 H   0  0  0  0  0
    5.8423    1.5014    3.0182 H   0  0  0  0  0
    6.5667    3.0661    3.3112 H   0  0  0  0  0
    8.2330    1.3336    3.7450 H   0  0  0  0  0
    7.9772    0.5965    2.1721 H   0  0  0  0  0
    9.2125    3.3212    2.7657 H   0  0  0  0  0
   10.0025    1.9253    2.0359 H   0  0  0  0  0
    9.3595    3.7199    0.3771 H   0  0  0  0  0
    8.6881    2.1383    0.0008 H   0  0  0  0  0
    7.2380    4.4867    1.3279 H   0  0  0  0  0
    6.9498    3.8709   -0.2850 H   0  0  0  0  0
    0.9634    7.8037    1.4753 H   0  0  0  0  0
    4.0177    7.7326   -1.5457 H   0  0  0  0  0
    3.9939    5.2759   -1.5274 H   0  0  0  0  0
   -0.5275    1.6996    1.3409 H   0  0  0  0  0
   -2.9315    2.1831    1.2130 H   0  0  0  0  0
   -2.1868    5.0622   -1.8934 H   0  0  0  0  0
    0.2043    4.4932   -1.8714 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 37  1  0  0  0
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  3 39  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
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 10 11  2  0  0  0
 12 13  1  0  0  0
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 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL511907

>  <PubChem CID>
44574122

>  <Formula>
C25H27Cl3N4O

>  <Molecular Weight>
505.868000

>  <IUPAC Name>
4-tert-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-ylpyrazole-3-carboxamide

>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)C1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC(C)(C)C1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C25H27Cl3N4O/c1-25(2,3)21-22(24(33)30-31-13-5-4-6-14-31)29-32(20-12-11-18(27)15-19(20)28)23(21)16-7-9-17(26)10-8-16/h7-12,15H,4-6,13-14H2,1-3H3,(H,30,33)

>  <InChI Key>
AGUKQCZHXHAYCS-UHFFFAOYSA-N

