
 CHEMBL2336213

 52 55  0  0  0  0  0  0  0  0999 V2000
    5.3996   -1.4373    0.7434 C   0  0  0  0  0
    4.2322   -0.5986    0.3647 C   0  0  0  0  0
    4.4095    0.6892    0.0601 N   0  0  0  0  0
    3.1570    1.1526   -0.0708 N   0  0  0  0  0
    2.2102    0.1525   -0.1697 C   0  0  0  0  0
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    2.3811   -2.2951    0.7474 C   0  0  0  0  0
    2.8344   -2.7089    1.8159 O   0  0  0  0  0
    1.5098   -3.1046    0.0079 N   0  0  0  0  0
    1.2839   -4.4633    0.5132 C   0  0  0  0  0
   -0.1969   -4.8095    0.5558 C   0  0  0  0  0
   -0.8604   -4.6129   -0.7986 C   0  0  0  0  0
   -0.5206   -3.2518   -1.4112 C   0  0  0  0  0
    0.9697   -2.8347   -1.3300 C   0  0  0  0  0
    1.8705   -3.3430   -2.4446 C   0  0  0  0  0
    1.7591   -4.5969   -3.0340 C   0  0  0  0  0
    2.5275   -5.0436   -4.0574 N   0  0  0  0  0
    3.4713   -4.2043   -4.5231 C   0  0  0  0  0
    3.6908   -2.9440   -4.0072 C   0  0  0  0  0
    2.8885   -2.5212   -2.9514 C   0  0  0  0  0
    0.9391    0.4013   -0.5078 O   0  0  0  0  0
    0.6342    1.0714   -1.6850 C   0  0  0  0  0
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    1.5014    1.0966   -2.7885 C   0  0  0  0  0
   -0.4999    3.2889   -5.4587 Cl  0  0  0  0  0
   -1.7098    1.7370   -0.4561 Cl  0  0  0  0  0
    2.9603    2.5837   -0.0249 C   0  0  0  0  0
    5.3183   -2.4363    0.3028 H   0  0  0  0  0
    5.4588   -1.5386    1.8313 H   0  0  0  0  0
    6.3369   -0.9954    0.3897 H   0  0  0  0  0
    1.6958   -4.6001    1.5184 H   0  0  0  0  0
    1.8277   -5.1575   -0.1376 H   0  0  0  0  0
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    0.9424   -1.7575   -1.4721 H   0  0  0  0  0
    1.0327   -5.3300   -2.7095 H   0  0  0  0  0
    4.0663   -4.5845   -5.3498 H   0  0  0  0  0
    4.4664   -2.3034   -4.4117 H   0  0  0  0  0
    3.0650   -1.5378   -2.5323 H   0  0  0  0  0
   -1.9031    2.9397   -3.0064 H   0  0  0  0  0
    1.8346    1.7947   -4.7990 H   0  0  0  0  0
    2.4654    0.5987   -2.7634 H   0  0  0  0  0
    1.8988    2.8292   -0.0622 H   0  0  0  0  0
    3.4873    3.0329   -0.8702 H   0  0  0  0  0
    3.3736    2.9508    0.9190 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 15 16  2  0  0  0
 15 20  1  0  0  0
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 19 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 29  1  0  0  0
 24 25  2  0  0  0
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 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2336213

>  <PubChem CID>
71561368

>  <Formula>
C22H22Cl2N4O2

>  <Molecular Weight>
445.344000

>  <IUPAC Name>
[5-(2,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]-(2-pyridin-3-ylpiperidin-1-yl)methanone

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NN(C(=C1C(=O)N2CCCCC2C3=CN=CC=C3)OC4=C(C=C(C=C4)Cl)Cl)C

>  <Isomeric SMILES>
CC1=NN(C(=C1C(=O)N2CCCCC2C3=CN=CC=C3)OC4=C(C=C(C=C4)Cl)Cl)C

>  <InChI Std. ID>
InChI=1S/C22H22Cl2N4O2/c1-14-20(22(27(2)26-14)30-19-9-8-16(23)12-17(19)24)21(29)28-11-4-3-7-18(28)15-6-5-10-25-13-15/h5-6,8-10,12-13,18H,3-4,7,11H2,1-2H3

>  <InChI Key>
CIOWDFAFTWBSLR-UHFFFAOYSA-N

