
 CHEMBL485153

 65 69  0  0  0  0  0  0  0  0999 V2000
    1.2703    3.4260   -1.7471 C   0  0  0  0  0
    1.6303    4.0238   -0.3763 C   0  0  0  0  0
    1.6070    5.5595   -0.4735 C   0  0  0  0  0
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    3.3220    2.4240    0.6669 N   0  0  0  0  0
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    5.1265    3.4721    0.0614 C   0  0  0  0  0
    4.0763    4.2541   -0.3635 O   0  0  0  0  0
    6.5637    3.8157   -0.1943 C   0  0  0  0  0
    6.9173    5.0060   -0.6850 N   0  0  0  0  0
    8.2683    4.9775   -0.7656 N   0  0  0  0  0
    8.7663    3.6993   -0.5067 C   0  0  0  0  0
    7.6832    2.9894    0.0119 C   0  0  0  0  0
    7.6943    1.6431    0.5401 C   0  0  0  0  0
    7.2155    0.7013   -0.0848 O   0  0  0  0  0
    8.2533    1.4443    1.7943 N   0  0  0  0  0
    9.0619    2.3922    2.4671 N   0  0  0  0  0
   10.2243    1.7264    3.0826 C   0  0  0  0  0
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   10.3797    3.5603    4.8061 C   0  0  0  0  0
    9.1529    4.1927    4.1584 C   0  0  0  0  0
    8.2835    3.1384    3.4693 C   0  0  0  0  0
   10.1417    3.2271   -0.6727 C   0  0  0  0  0
   11.2210    3.8491   -0.0345 C   0  0  0  0  0
   12.5199    3.3620   -0.2111 C   0  0  0  0  0
   12.7410    2.2416   -1.0107 C   0  0  0  0  0
   11.6754    1.6019   -1.6368 C   0  0  0  0  0
   10.3802    2.0939   -1.4674 C   0  0  0  0  0
   14.3388    1.6411   -1.2203 Cl  0  0  0  0  0
    8.9426    6.1542   -1.1990 C   0  0  0  0  0
    8.5556    7.4261   -0.7296 C   0  0  0  0  0
    9.2132    8.5741   -1.1903 C   0  0  0  0  0
   10.2518    8.4599   -2.1089 C   0  0  0  0  0
   10.6428    7.2100   -2.5790 C   0  0  0  0  0
    9.9885    6.0586   -2.1313 C   0  0  0  0  0
   11.0644    9.8732   -2.6559 Cl  0  0  0  0  0
    7.3903    7.6898    0.5271 Cl  0  0  0  0  0
    1.2563    2.3299   -1.7137 H   0  0  0  0  0
    1.9980    3.7186   -2.5136 H   0  0  0  0  0
    0.2818    3.7620   -2.0802 H   0  0  0  0  0
    2.2994    5.9266   -1.2405 H   0  0  0  0  0
    1.8940    6.0229    0.4777 H   0  0  0  0  0
    0.6074    5.9245   -0.7361 H   0  0  0  0  0
    0.5297    2.4900    0.7385 H   0  0  0  0  0
   -0.4193    3.9390    0.3840 H   0  0  0  0  0
    0.8146    3.9749    1.6541 H   0  0  0  0  0
    8.2334    0.4792    2.1103 H   0  0  0  0  0
   10.8038    1.2092    2.3079 H   0  0  0  0  0
    9.8934    0.9642    3.8009 H   0  0  0  0  0
   11.9562    2.1835    4.2903 H   0  0  0  0  0
   11.6111    3.3840    3.0490 H   0  0  0  0  0
   10.0655    2.9245    5.6430 H   0  0  0  0  0
   11.0322    4.3373    5.2195 H   0  0  0  0  0
    8.5652    4.7197    4.9183 H   0  0  0  0  0
    9.4739    4.9435    3.4246 H   0  0  0  0  0
    7.8586    2.4575    4.2181 H   0  0  0  0  0
    7.4448    3.6517    2.9843 H   0  0  0  0  0
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   13.3522    3.8554    0.2835 H   0  0  0  0  0
   11.8405    0.7213   -2.2524 H   0  0  0  0  0
    9.5546    1.5800   -1.9592 H   0  0  0  0  0
    8.9264    9.5536   -0.8170 H   0  0  0  0  0
   11.4497    7.1240   -3.3035 H   0  0  0  0  0
   10.2859    5.1053   -2.5615 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
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  4 45  1  0  0  0
  4 46  1  0  0  0
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  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
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 36 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL485153

>  <PubChem CID>
44247731

>  <Formula>
C27H27Cl3N6O2

>  <Molecular Weight>
573.903000

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

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C1=NN=C(O1)C2=NN(C(=C2C(=O)NN3CCCCC3)C4=CC=C(C=C4)Cl)C5=C(C=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
CC(C)(C)C1=NN=C(O1)C2=NN(C(=C2C(=O)NN3CCCCC3)C4=CC=C(C=C4)Cl)C5=C(C=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C27H27Cl3N6O2/c1-27(2,3)26-32-31-25(38-26)22-21(24(37)34-35-13-5-4-6-14-35)23(16-7-9-17(28)10-8-16)36(33-22)20-12-11-18(29)15-19(20)30/h7-12,15H,4-6,13-14H2,1-3H3,(H,34,37)

>  <InChI Key>
BGTFBSXIYRTJTN-UHFFFAOYSA-N

