
 CHEMBL117507

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.7675    0.5907    0.3116 C   0  0  0  0  0
    1.7053    0.9879   -0.7308 C   0  0  0  0  0
    0.8436   -0.2544   -1.0668 C   0  0  0  0  0
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   -2.6565   -0.9947   -1.3208 O   0  0  0  0  0
   -2.2560   -3.2906   -1.1828 N   0  0  0  0  0
   -3.3357   -3.8712   -1.7896 C   0  0  0  0  0
   -3.3865   -5.2095   -1.8832 C   0  0  0  0  0
   -2.3015   -6.0137   -1.3472 C   0  0  0  0  0
   -1.2363   -5.4476   -0.7559 C   0  0  0  0  0
   -1.2035   -3.9722   -0.6610 C   0  0  0  0  0
   -0.2758   -3.2333   -0.1328 N   0  0  0  0  0
    0.9304    2.1827   -0.2928 N   0  0  0  0  0
   -0.1317    2.5404   -1.2759 C   0  0  0  0  0
   -0.8779    3.8630   -0.9714 C   0  0  0  0  0
    0.0904    4.9724   -0.8406 N   0  0  0  0  0
    1.0881    4.6886    0.2030 C   0  0  0  0  0
    1.8240    3.3651   -0.1202 C   0  0  0  0  0
   -0.4929    6.2439   -0.8876 C   0  0  0  0  0
   -1.0476    6.6904   -2.0989 C   0  0  0  0  0
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   -0.5343    7.1219    0.2047 C   0  0  0  0  0
   -2.2769    8.4724   -3.7153 Cl  0  0  0  0  0
    3.5854    1.3171    0.3503 H   0  0  0  0  0
    3.2212   -0.3747    0.0609 H   0  0  0  0  0
    2.3382    0.5103    1.3161 H   0  0  0  0  0
    2.2431    1.2416   -1.6555 H   0  0  0  0  0
    1.5083   -1.0610   -1.4062 H   0  0  0  0  0
    0.2031   -0.0459   -1.9328 H   0  0  0  0  0
   -0.7242   -0.0099    0.4127 H   0  0  0  0  0
    0.6102   -1.0458    0.9532 H   0  0  0  0  0
   -4.1078   -3.2108   -2.1688 H   0  0  0  0  0
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   -0.8940    1.7549   -1.2997 H   0  0  0  0  0
    0.3053    2.6142   -2.2806 H   0  0  0  0  0
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   -1.4523    3.7595   -0.0409 H   0  0  0  0  0
    1.8346    5.4916    0.2449 H   0  0  0  0  0
    0.6107    4.6088    1.1880 H   0  0  0  0  0
    2.4185    3.5147   -1.0318 H   0  0  0  0  0
    2.5203    3.1874    0.7059 H   0  0  0  0  0
   -1.0024    6.0478   -2.9744 H   0  0  0  0  0
   -2.1096    9.7970   -1.1939 H   0  0  0  0  0
   -1.1442    9.0483    0.9637 H   0  0  0  0  0
   -0.1289    6.8293    1.1688 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 15  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 17 18  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL117507

>  <PubChem CID>
9908172

>  <Formula>
C20H24ClN5O

>  <Molecular Weight>
385.896000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(CCN1C(=O)N2C=CC=CC2=N1)N3CCN(CC3)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CC(CCN1C(=O)N2C=CC=CC2=N1)N3CCN(CC3)C4=CC(=CC=C4)Cl

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

>  <InChI Key>
KNYIQWUXTSJAQW-UHFFFAOYSA-N

