
 CHEMBL116977

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.9586    0.1734    0.3179 C   0  0  0  0  0
    2.4877    0.2553    0.2093 C   0  0  0  0  0
    3.0953   -1.0737   -0.3309 C   0  0  0  0  0
    2.7622   -1.3497   -1.7515 N   0  0  0  0  0
    3.1728   -0.1840   -2.5737 C   0  0  0  0  0
    2.5694    1.1561   -2.0917 C   0  0  0  0  0
    2.8767    1.4013   -0.6586 N   0  0  0  0  0
    4.0284    2.1488   -0.3790 C   0  0  0  0  0
    4.2794    3.3518   -1.0644 C   0  0  0  0  0
    5.4135    4.1282   -0.8039 C   0  0  0  0  0
    6.3247    3.7448    0.1703 C   0  0  0  0  0
    6.0924    2.5783    0.8868 C   0  0  0  0  0
    4.9606    1.7970    0.6129 C   0  0  0  0  0
    5.6800    5.5779   -1.6947 Cl  0  0  0  0  0
    3.4090   -2.5713   -2.2580 C   0  0  0  0  0
    3.0170   -3.8621   -1.5296 C   0  0  0  0  0
    1.5083   -4.0962   -1.5115 C   0  0  0  0  0
    1.1555   -5.2718   -0.7484 N   0  0  0  0  0
    1.2099   -5.3880    0.6520 C   0  0  0  0  0
    1.6682   -4.5803    1.4451 O   0  0  0  0  0
    0.6047   -6.5896    0.9260 N   0  0  0  0  0
    0.3808   -7.1868    2.1350 C   0  0  0  0  0
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    0.1985   -7.0876   -0.2718 C   0  0  0  0  0
    0.4902   -6.3519   -1.3005 N   0  0  0  0  0
    0.5451    1.1297    0.6563 H   0  0  0  0  0
    0.6703   -0.5942    1.0444 H   0  0  0  0  0
    0.4784   -0.0795   -0.6320 H   0  0  0  0  0
    2.8313    0.4112    1.2380 H   0  0  0  0  0
    2.7246   -1.8853    0.3047 H   0  0  0  0  0
    4.1861   -1.0429   -0.2119 H   0  0  0  0  0
    4.2674   -0.0951   -2.5825 H   0  0  0  0  0
    2.8491   -0.3434   -3.6095 H   0  0  0  0  0
    2.9189    1.9542   -2.7538 H   0  0  0  0  0
    1.4807    1.1328   -2.2209 H   0  0  0  0  0
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    7.2023    4.3486    0.3806 H   0  0  0  0  0
    6.7875    2.2678    1.6629 H   0  0  0  0  0
    4.8467    0.8920    1.2006 H   0  0  0  0  0
    4.5017   -2.4697   -2.2233 H   0  0  0  0  0
    3.1391   -2.6962   -3.3150 H   0  0  0  0  0
    3.4203   -3.8539   -0.5105 H   0  0  0  0  0
    3.5044   -4.7089   -2.0301 H   0  0  0  0  0
    1.1277   -4.2132   -2.5320 H   0  0  0  0  0
    0.9888   -3.2517   -1.0469 H   0  0  0  0  0
    0.7496   -6.6760    3.0187 H   0  0  0  0  0
   -0.4828   -8.8608    3.1085 H   0  0  0  0  0
   -1.2802   -9.9006    0.9992 H   0  0  0  0  0
   -0.8593   -8.7863   -1.2004 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  7  1  0  0  0
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  2 31  1  0  0  0
  3  4  1  0  0  0
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  3 33  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
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 19 20  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL116977

>  <PubChem CID>
10786357

>  <Formula>
C20H24ClN5O

>  <Molecular Weight>
385.896000

>  <IUPAC Name>
2-[3-[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CN(CCN1C2=CC(=CC=C2)Cl)CCCN3C(=O)N4C=CC=CC4=N3

>  <Isomeric SMILES>
CC1CN(CCN1C2=CC(=CC=C2)Cl)CCCN3C(=O)N4C=CC=CC4=N3

>  <InChI Std. ID>
InChI=1S/C20H24ClN5O/c1-16-15-23(12-13-24(16)18-7-4-6-17(21)14-18)9-5-11-26-20(27)25-10-3-2-8-19(25)22-26/h2-4,6-8,10,14,16H,5,9,11-13,15H2,1H3

>  <InChI Key>
JEZUUZZPUBFISZ-UHFFFAOYSA-N

