
 CHEMBL323688

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.0581    0.1578    0.4002 C   0  0  0  0  0
    2.5134   -0.0956   -0.0240 C   0  0  0  0  0
    2.6473   -1.4883   -0.7151 C   0  0  0  0  0
    2.1174   -1.4632   -2.0984 N   0  0  0  0  0
    2.6786   -0.3697   -2.9126 C   0  0  0  0  0
    2.4707    0.9851   -2.2006 C   0  0  0  0  0
    3.0155    1.0626   -0.8224 N   0  0  0  0  0
    4.4880    1.1287   -0.7840 C   0  0  0  0  0
    5.0521    2.4148   -1.4026 C   0  0  0  0  0
    6.5543    2.5298   -1.1485 C   0  0  0  0  0
    7.1196    3.6867   -1.8009 N   0  0  0  0  0
    7.5925    3.7441   -3.1227 C   0  0  0  0  0
    7.6651    2.8216   -3.9216 O   0  0  0  0  0
    7.9320    5.0620   -3.3132 N   0  0  0  0  0
    8.4566    5.6676   -4.4210 C   0  0  0  0  0
    8.6992    6.9873   -4.3863 C   0  0  0  0  0
    8.3968    7.7460   -3.1844 C   0  0  0  0  0
    7.8758    7.1556   -2.0949 C   0  0  0  0  0
    7.6217    5.7007   -2.1545 C   0  0  0  0  0
    7.1273    4.9430   -1.2238 N   0  0  0  0  0
    2.0112   -2.7314   -2.6878 C   0  0  0  0  0
    1.0580   -3.6363   -2.1927 C   0  0  0  0  0
    0.8946   -4.8991   -2.7655 C   0  0  0  0  0
    1.6823   -5.2947   -3.8411 C   0  0  0  0  0
    2.6356   -4.4162   -4.3466 C   0  0  0  0  0
    2.7922   -3.1471   -3.7770 C   0  0  0  0  0
   -0.2989   -5.9730   -2.1437 Cl  0  0  0  0  0
    0.9582    1.1355    0.8850 H   0  0  0  0  0
    0.7368   -0.5992    1.1243 H   0  0  0  0  0
    0.3618    0.1218   -0.4432 H   0  0  0  0  0
    3.0800   -0.1417    0.9161 H   0  0  0  0  0
    2.1256   -2.2337   -0.1021 H   0  0  0  0  0
    3.7062   -1.7778   -0.7420 H   0  0  0  0  0
    3.7482   -0.5282   -3.0950 H   0  0  0  0  0
    2.1698   -0.3258   -3.8834 H   0  0  0  0  0
    2.8687    1.7898   -2.8267 H   0  0  0  0  0
    1.3936    1.1895   -2.1527 H   0  0  0  0  0
    4.9446    0.2562   -1.2659 H   0  0  0  0  0
    4.8070    1.1088    0.2663 H   0  0  0  0  0
    4.5429    3.2910   -0.9822 H   0  0  0  0  0
    4.8763    2.4314   -2.4840 H   0  0  0  0  0
    7.0650    1.6416   -1.5375 H   0  0  0  0  0
    6.7666    2.6031   -0.0763 H   0  0  0  0  0
    8.6550    5.0414   -5.2845 H   0  0  0  0  0
    9.1171    7.5080   -5.2418 H   0  0  0  0  0
    8.6031    8.8120   -3.1923 H   0  0  0  0  0
    7.6342    7.6822   -1.1822 H   0  0  0  0  0
    0.4127   -3.3359   -1.3712 H   0  0  0  0  0
    1.5560   -6.2759   -4.2895 H   0  0  0  0  0
    3.2586   -4.7129   -5.1865 H   0  0  0  0  0
    3.5528   -2.4966   -4.1985 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
  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 21  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  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
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 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL323688

>  <PubChem CID>
10643843

>  <Formula>
C20H24ClN5O

>  <Molecular Weight>
385.896000

>  <IUPAC Name>
2-[3-[4-(3-chlorophenyl)-2-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(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CC1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C20H24ClN5O/c1-16-15-24(18-7-4-6-17(21)14-18)13-12-23(16)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>
ORJUEHXQOBCAKN-UHFFFAOYSA-N

