
 CHEMBL2336221

 51 54  0  0  0  0  0  0  0  0999 V2000
    4.9289   -5.0778   -4.2374 C   0  0  0  0  0
    5.2722   -4.4414   -2.9383 C   0  0  0  0  0
    6.5565   -4.2621   -2.6171 N   0  0  0  0  0
    6.5192   -3.7152   -1.3865 N   0  0  0  0  0
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    2.3499   -3.8285   -2.9615 O   0  0  0  0  0
    2.2374   -4.4823   -0.7720 N   0  0  0  0  0
    2.8044   -4.9890    0.4835 C   0  0  0  0  0
    2.2539   -4.2019    1.6717 C   0  0  0  0  0
    0.7259   -4.2130    1.6774 C   0  0  0  0  0
    0.1776   -3.7491    0.3250 C   0  0  0  0  0
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   -1.4033   -7.7155   -0.5328 N   0  0  0  0  0
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    7.0428   -0.1875    2.4754 C   0  0  0  0  0
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    7.7777   -3.6070   -0.6856 C   0  0  0  0  0
    4.0195   -4.6527   -4.6699 H   0  0  0  0  0
    4.7783   -6.1538   -4.1013 H   0  0  0  0  0
    5.7314   -4.9366   -4.9694 H   0  0  0  0  0
    3.8923   -4.9854    0.4876 H   0  0  0  0  0
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    7.5825    0.4650    3.1566 H   0  0  0  0  0
    7.6880    0.8118    0.6849 H   0  0  0  0  0
    6.3876   -0.7192   -0.7983 H   0  0  0  0  0
    7.6140   -3.6809    0.3895 H   0  0  0  0  0
    8.2450   -2.6584   -0.9603 H   0  0  0  0  0
    8.4244   -4.4343   -0.9935 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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
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  5  6  2  0  0  0
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  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
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M  END

>  <Chemical Name>
CHEMBL2336221

>  <PubChem CID>
71561503

>  <Formula>
C21H23N5O2

>  <Molecular Weight>
377.448000

>  <IUPAC Name>
(1,3-dimethyl-5-pyridin-3-yloxypyrazol-4-yl)-(2-pyridin-3-ylpiperidin-1-yl)methanone

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H23N5O2/c1-15-19(21(25(2)24-15)28-17-8-6-11-23-14-17)20(27)26-12-4-3-9-18(26)16-7-5-10-22-13-16/h5-8,10-11,13-14,18H,3-4,9,12H2,1-2H3

>  <InChI Key>
CXGKUNMNNORRAM-UHFFFAOYSA-N

