
 CHEMBL325489

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.7787    1.2961   -0.5175 C   0  0  0  0  0
    1.9207    0.0274    0.3301 C   0  0  0  0  0
    2.3726   -1.1830   -0.5218 C   0  0  0  0  0
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    2.1221   -2.6639   -2.4366 C   0  0  0  0  0
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    0.1354   -1.8411   -1.3550 C   0  0  0  0  0
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    0.1762   -5.4956   -3.5840 C   0  0  0  0  0
   -4.1870   -6.0120   -2.6914 Cl  0  0  0  0  0
    2.9182    0.3010    1.4764 C   0  0  0  0  0
    3.0557   -0.8027    2.4004 N   0  0  0  0  0
    3.9824   -1.8577    2.3051 C   0  0  0  0  0
    4.8497   -2.0026    1.4574 O   0  0  0  0  0
    3.6621   -2.6953    3.3426 N   0  0  0  0  0
    4.2258   -3.8930    3.6863 C   0  0  0  0  0
    3.7348   -4.5632    4.7402 C   0  0  0  0  0
    2.6277   -4.0052    5.4981 C   0  0  0  0  0
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    2.6041   -2.1271    3.9765 C   0  0  0  0  0
    2.1888   -1.0097    3.4575 N   0  0  0  0  0
    1.3894    2.1212    0.0898 H   0  0  0  0  0
    1.0864    1.1517   -1.3518 H   0  0  0  0  0
    2.7449    1.6077   -0.9278 H   0  0  0  0  0
    0.9477   -0.1970    0.7843 H   0  0  0  0  0
    2.4410   -2.0586    0.1287 H   0  0  0  0  0
    3.3908   -0.9742   -0.8769 H   0  0  0  0  0
    3.1884   -2.4882   -2.6250 H   0  0  0  0  0
    1.6490   -2.6969   -3.4267 H   0  0  0  0  0
    2.4089   -4.8398   -2.3331 H   0  0  0  0  0
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    1.2215   -5.4129   -3.8617 H   0  0  0  0  0
    2.5989    1.1747    2.0564 H   0  0  0  0  0
    3.9101    0.5220    1.0642 H   0  0  0  0  0
    5.0490   -4.2500    3.0758 H   0  0  0  0  0
    4.1462   -5.5206    5.0425 H   0  0  0  0  0
    2.2704   -4.5636    6.3573 H   0  0  0  0  0
    1.2376   -2.3852    5.6919 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 29  1  0  0  0
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  2 17  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  3 33  1  0  0  0
  4  9  1  0  0  0
  4  5  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
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL325489

>  <PubChem CID>
10667838

>  <Formula>
C20H24ClN5O

>  <Molecular Weight>
385.896000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(CN1CCN(CC1)C2=CC(=CC=C2)Cl)CN3C(=O)N4C=CC=CC4=N3

>  <Isomeric SMILES>
CC(CN1CCN(CC1)C2=CC(=CC=C2)Cl)CN3C(=O)N4C=CC=CC4=N3

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

>  <InChI Key>
FGQBZZXQUXZMDJ-UHFFFAOYSA-N

