
 CHEMBL88512

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.7387    0.1736    3.2403 C   0  0  0  0  0
    3.4744    0.2170    1.8422 O   0  0  0  0  0
    3.9210    1.3365    1.1780 C   0  0  0  0  0
    3.7666    2.5971    1.7924 C   0  0  0  0  0
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    4.6431    3.6892   -0.1440 C   0  0  0  0  0
    4.7766    2.4435   -0.7701 C   0  0  0  0  0
    4.4528    1.2160   -0.1401 C   0  0  0  0  0
    4.6370   -0.0066   -0.8533 N   0  0  0  0  0
    4.4890   -1.2708   -0.0912 C   0  0  0  0  0
    4.7360   -2.5400   -0.9339 C   0  0  0  0  0
    5.9888   -2.5495   -1.7151 N   0  0  0  0  0
    5.9258   -1.3611   -2.5885 C   0  0  0  0  0
    5.7262   -0.0072   -1.8665 C   0  0  0  0  0
    7.2067   -2.5235   -0.8792 C   0  0  0  0  0
    7.3431   -3.7536    0.0234 C   0  0  0  0  0
    8.7081   -3.8391    0.7090 C   0  0  0  0  0
    9.0392   -2.6830    1.5549 N   0  0  0  0  0
    8.4757   -2.6873    2.8529 C   0  0  0  0  0
    8.9694   -1.8395    3.8627 C   0  0  0  0  0
    8.3843   -1.8873    5.1370 C   0  0  0  0  0
    7.3012   -2.7213    5.3698 C   0  0  0  0  0
    6.8479   -3.4902    4.3179 C   0  0  0  0  0
    7.4101   -3.4888    3.0879 N   0  0  0  0  0
   10.1188   -0.9090    3.6959 C   0  0  0  0  0
   10.8154   -0.5726    4.6435 O   0  0  0  0  0
   10.3489   -0.4085    2.4454 N   0  0  0  0  0
    2.9734    0.7266    3.7938 H   0  0  0  0  0
    4.7422    0.5404    3.4811 H   0  0  0  0  0
    3.6805   -0.8728    3.5558 H   0  0  0  0  0
    3.3232    2.6871    2.7789 H   0  0  0  0  0
    4.0193    4.7291    1.6285 H   0  0  0  0  0
    4.9163    4.5945   -0.6794 H   0  0  0  0  0
    5.1339    2.4733   -1.7936 H   0  0  0  0  0
    3.4575   -1.3683    0.2631 H   0  0  0  0  0
    5.1764   -1.2785    0.7636 H   0  0  0  0  0
    4.6723   -3.4253   -0.2917 H   0  0  0  0  0
    3.8991   -2.6548   -1.6374 H   0  0  0  0  0
    6.8261   -1.3097   -3.2137 H   0  0  0  0  0
    5.0961   -1.5027   -3.2951 H   0  0  0  0  0
    6.6693    0.2925   -1.3929 H   0  0  0  0  0
    5.5022    0.7081   -2.6649 H   0  0  0  0  0
    7.2619   -1.6175   -0.2660 H   0  0  0  0  0
    8.0739   -2.5017   -1.5520 H   0  0  0  0  0
    7.2123   -4.6606   -0.5807 H   0  0  0  0  0
    6.5469   -3.7599    0.7724 H   0  0  0  0  0
    9.4775   -3.8979   -0.0715 H   0  0  0  0  0
    8.7926   -4.7741    1.2774 H   0  0  0  0  0
   10.0529   -2.6345    1.6738 H   0  0  0  0  0
    8.7725   -1.2661    5.9424 H   0  0  0  0  0
    6.8254   -2.7675    6.3429 H   0  0  0  0  0
    5.9958   -4.1533    4.4341 H   0  0  0  0  0
    9.6748   -0.5400    1.6958 H   0  0  0  0  0
   11.0441    0.3190    2.3544 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
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 13 14  1  0  0  0
 13 39  1  0  0  0
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 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
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 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
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 20 25  1  0  0  0
 21 22  2  0  0  0
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 27 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL88512

>  <PubChem CID>
10499343

>  <Formula>
C20H27N5O2

>  <Molecular Weight>
369.469000

>  <IUPAC Name>
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCNC3=C(C=CC=N3)C(=O)N

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCNC3=C(C=CC=N3)C(=O)N

>  <InChI Std. ID>
InChI=1S/C20H27N5O2/c1-27-18-8-3-2-7-17(18)25-14-12-24(13-15-25)11-5-10-23-20-16(19(21)26)6-4-9-22-20/h2-4,6-9H,5,10-15H2,1H3,(H2,21,26)(H,22,23)

>  <InChI Key>
HQNJATFZQHSTTN-UHFFFAOYSA-N

