
 CHEMBL1760216

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.7676    2.4091    2.4105 C   0  0  0  0  0
    3.2214    1.9775    1.1343 O   0  0  0  0  0
    4.4184    2.5030    0.6977 C   0  0  0  0  0
    4.9078    3.7422    1.1351 C   0  0  0  0  0
    6.1030    4.2490    0.6277 C   0  0  0  0  0
    6.8077    3.5304   -0.3294 C   0  0  0  0  0
    6.3196    2.3023   -0.7834 C   0  0  0  0  0
    5.1247    1.7549   -0.2836 C   0  0  0  0  0
    4.6480    0.4931   -0.7080 N   0  0  0  0  0
    4.7852   -0.5308    0.3563 C   0  0  0  0  0
    4.0297   -1.8166   -0.0392 C   0  0  0  0  0
    4.4696   -2.3032   -1.3576 N   0  0  0  0  0
    4.2793   -1.2827   -2.3978 C   0  0  0  0  0
    5.0540    0.0072   -2.0490 C   0  0  0  0  0
    5.5558   -3.1718   -1.5164 C   0  0  0  0  0
    6.3305   -3.0574   -2.4648 O   0  0  0  0  0
    5.7653   -4.2084   -0.5367 C   0  0  0  0  0
    4.9428   -4.8717    0.3512 C   0  0  0  0  0
    5.7850   -5.7203    1.1198 C   0  0  0  0  0
    7.0375   -5.6840    0.6383 N   0  0  0  0  0
    6.9824   -4.8123   -0.3811 N   0  0  0  0  0
    5.4297   -6.5225    2.2930 C   0  0  0  0  0
    4.2347   -6.2990    2.9832 C   0  0  0  0  0
    3.9656   -7.0593    4.1098 C   0  0  0  0  0
    4.7905   -8.0130    4.5866 N   0  0  0  0  0
    5.9398   -8.2136    3.9076 C   0  0  0  0  0
    6.2993   -7.5046    2.7738 C   0  0  0  0  0
    1.9330    1.7643    2.7027 H   0  0  0  0  0
    2.3915    3.4359    2.3695 H   0  0  0  0  0
    3.5503    2.3036    3.1698 H   0  0  0  0  0
    4.3675    4.3445    1.8572 H   0  0  0  0  0
    6.4777    5.2089    0.9732 H   0  0  0  0  0
    7.7405    3.9215   -0.7272 H   0  0  0  0  0
    6.9131    1.7710   -1.5203 H   0  0  0  0  0
    4.3839   -0.1903    1.3165 H   0  0  0  0  0
    5.8484   -0.7613    0.5052 H   0  0  0  0  0
    4.1785   -2.5497    0.7503 H   0  0  0  0  0
    2.9536   -1.6179   -0.1097 H   0  0  0  0  0
    4.5969   -1.6638   -3.3743 H   0  0  0  0  0
    3.2044   -1.0741   -2.4585 H   0  0  0  0  0
    6.1286   -0.2109   -2.0671 H   0  0  0  0  0
    4.8344    0.7666   -2.8086 H   0  0  0  0  0
    3.8785   -4.7263    0.4665 H   0  0  0  0  0
    7.8229   -4.6349   -0.9236 H   0  0  0  0  0
    3.5240   -5.5406    2.6777 H   0  0  0  0  0
    3.0527   -6.9102    4.6794 H   0  0  0  0  0
    6.5903   -8.9825    4.3144 H   0  0  0  0  0
    7.2441   -7.7115    2.2811 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
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 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1760216

>  <PubChem CID>
53087371

>  <Formula>
C20H21N5O2

>  <Molecular Weight>
363.421000

>  <IUPAC Name>
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC(=NN3)C4=CC=NC=C4

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC(=NN3)C4=CC=NC=C4

>  <InChI Std. ID>
InChI=1S/C20H21N5O2/c1-27-19-5-3-2-4-18(19)24-10-12-25(13-11-24)20(26)17-14-16(22-23-17)15-6-8-21-9-7-15/h2-9,14H,10-13H2,1H3,(H,22,23)

>  <InChI Key>
AAANLCCSPMLHMI-UHFFFAOYSA-N

