
 CHEMBL600682

 70 75  0  0  0  0  0  0  0  0999 V2000
   11.2702    2.2122    1.5144 C   0  0  0  0  0
   10.5945    1.5456    0.3387 C   0  0  0  0  0
    9.7971    0.3533    0.4688 C   0  0  0  0  0
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   10.1506    1.6330   -2.0182 C   0  0  0  0  0
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    8.3671   -1.4181   -0.7282 N   0  0  0  0  0
    8.3463   -2.3464    0.4377 C   0  0  0  0  0
    7.3535   -3.5187    0.2949 C   0  0  0  0  0
    7.5641   -4.2120   -0.9587 N   0  0  0  0  0
    7.3881   -3.3329   -2.0998 C   0  0  0  0  0
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    8.1956   -5.4520   -0.9579 C   0  0  0  0  0
    8.3121   -6.1224    0.0669 O   0  0  0  0  0
    8.7718   -5.9570   -2.2244 C   0  0  0  0  0
    9.5627   -5.2021   -2.9955 N   0  0  0  0  0
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    9.5348   -7.3141   -3.8312 C   0  0  0  0  0
    8.6946   -7.2914   -2.7207 C   0  0  0  0  0
    7.9170   -8.4053   -2.0971 C   0  0  0  0  0
    6.5102   -8.3151   -2.4576 N   0  0  0  0  0
    5.8062   -9.1438   -3.2763 C   0  0  0  0  0
    4.5577   -8.7467   -3.3423 N   0  0  0  0  0
    4.5392   -7.6560   -2.5160 C   0  0  0  0  0
    5.7111   -7.3488   -1.9570 N   0  0  0  0  0
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   11.3389   -8.8351   -4.6214 C   0  0  0  0  0
   11.7707   -9.9422   -5.3558 C   0  0  0  0  0
   10.8473  -10.7030   -6.0666 C   0  0  0  0  0
    9.4971  -10.3593   -6.0588 C   0  0  0  0  0
    9.0656   -9.2423   -5.3370 C   0  0  0  0  0
   11.3761  -12.0726   -6.9620 Cl  0  0  0  0  0
   10.8575   -5.4732   -4.9904 C   0  0  0  0  0
   11.8298   -4.4918   -4.7247 C   0  0  0  0  0
   12.5977   -3.9651   -5.7713 C   0  0  0  0  0
   12.3996   -4.4069   -7.0766 C   0  0  0  0  0
   11.4399   -5.3740   -7.3535 C   0  0  0  0  0
   10.6687   -5.9065   -6.3161 C   0  0  0  0  0
   13.3530   -3.7600   -8.3530 Cl  0  0  0  0  0
   12.2718   -3.9618   -3.1359 Cl  0  0  0  0  0
    9.6344   -0.1801    1.8738 C   0  0  0  0  0
   10.5261    2.5382    2.2484 H   0  0  0  0  0
   11.8272    3.1063    1.2102 H   0  0  0  0  0
   11.9901    1.5306    1.9785 H   0  0  0  0  0
    8.8917    0.1826   -2.8214 H   0  0  0  0  0
   10.2575    2.1180   -2.9838 H   0  0  0  0  0
   11.3715    3.0556   -1.0087 H   0  0  0  0  0
    7.9999   -1.8319    1.3311 H   0  0  0  0  0
    9.3517   -2.7570    0.5884 H   0  0  0  0  0
    7.4589   -4.1937    1.1496 H   0  0  0  0  0
    6.3232   -3.1416    0.2997 H   0  0  0  0  0
    7.4612   -3.8679   -3.0495 H   0  0  0  0  0
    6.3609   -2.9462   -2.0492 H   0  0  0  0  0
    9.3944   -2.5059   -2.2473 H   0  0  0  0  0
    8.0539   -1.5105   -2.8678 H   0  0  0  0  0
    7.9746   -8.3939   -1.0055 H   0  0  0  0  0
    8.2820   -9.3831   -2.4280 H   0  0  0  0  0
    6.2337   -9.9988   -3.7799 H   0  0  0  0  0
    3.6494   -7.0734   -2.3183 H   0  0  0  0  0
   12.0724   -8.2603   -4.0587 H   0  0  0  0  0
   12.8255  -10.2063   -5.3624 H   0  0  0  0  0
    8.7762  -10.9541   -6.6161 H   0  0  0  0  0
    8.0131   -8.9727   -5.3634 H   0  0  0  0  0
   13.3640   -3.2210   -5.5650 H   0  0  0  0  0
   11.2784   -5.7124   -8.3748 H   0  0  0  0  0
    9.8958   -6.6249   -6.5786 H   0  0  0  0  0
   10.1791    0.3826    2.6345 H   0  0  0  0  0
   10.0314   -1.1942    1.9566 H   0  0  0  0  0
    8.5861   -0.1155    2.1790 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  6  7  2  0  0  0
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  8 13  1  0  0  0
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 35 36  1  0  0  0
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 42 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL600682

>  <PubChem CID>
46231018

>  <Formula>
C31H28Cl3N7O

>  <Molecular Weight>
620.963000

>  <IUPAC Name>
[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=NN(C(=C3CN4C=NC=N4)C5=CC=C(C=C5)Cl)C6=C(C=C(C=C6)Cl)Cl)C

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=NN(C(=C3CN4C=NC=N4)C5=CC=C(C=C5)Cl)C6=C(C=C(C=C6)Cl)Cl)C

>  <InChI Std. ID>
InChI=1S/C31H28Cl3N7O/c1-20-4-3-5-27(21(20)2)38-12-14-39(15-13-38)31(42)29-25(17-40-19-35-18-36-40)30(22-6-8-23(32)9-7-22)41(37-29)28-11-10-24(33)16-26(28)34/h3-11,16,18-19H,12-15,17H2,1-2H3

>  <InChI Key>
APEHOLXRKDECSP-UHFFFAOYSA-N

