
 CHEMBL325250

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.0311    1.0191   -0.4339 C   0  0  0  0  0
   -0.4977    1.1074   -0.4678 C   0  0  0  0  0
   -1.1919   -0.1500   -0.7822 N   0  0  0  0  0
   -0.5564   -1.3742   -0.4914 C   0  0  0  0  0
   -1.1305   -2.4621   -0.3978 O   0  0  0  0  0
    0.9755   -1.3518   -0.3733 C   0  0  0  0  0
    1.5300   -0.1549    0.2880 N   0  0  0  0  0
    1.2257   -0.0952    1.7297 C   0  0  0  0  0
    2.0081   -1.1416    2.5353 C   0  0  0  0  0
    1.9505   -0.8778    4.0404 C   0  0  0  0  0
    0.6163   -0.9715    4.5811 N   0  0  0  0  0
   -0.0011   -2.1306    5.0832 C   0  0  0  0  0
    0.4877   -3.2456    5.1810 O   0  0  0  0  0
   -1.2650   -1.7222    5.4383 N   0  0  0  0  0
   -2.2834   -2.4476    5.9898 C   0  0  0  0  0
   -3.4473   -1.8337    6.2571 C   0  0  0  0  0
   -3.6054   -0.4211    5.9553 C   0  0  0  0  0
   -2.6075    0.2952    5.4098 C   0  0  0  0  0
   -1.3350   -0.4015    5.1282 C   0  0  0  0  0
   -0.2559    0.1022    4.6115 N   0  0  0  0  0
   -2.5958   -0.0799   -1.1272 C   0  0  0  0  0
   -3.2846   -1.1819   -1.6587 C   0  0  0  0  0
   -4.6410   -1.0984   -1.9907 C   0  0  0  0  0
   -5.3434    0.0880   -1.8183 C   0  0  0  0  0
   -4.6812    1.2003   -1.3140 C   0  0  0  0  0
   -3.3244    1.1158   -0.9759 C   0  0  0  0  0
   -5.4528   -2.4754   -2.6318 Cl  0  0  0  0  0
    1.4095    0.9813   -1.4643 H   0  0  0  0  0
    1.4470    1.9398   -0.0061 H   0  0  0  0  0
   -0.7622    1.8589   -1.2211 H   0  0  0  0  0
   -0.8625    1.4458    0.5099 H   0  0  0  0  0
    1.3015   -2.2620    0.1402 H   0  0  0  0  0
    1.3779   -1.4237   -1.3922 H   0  0  0  0  0
    0.1520   -0.2094    1.9156 H   0  0  0  0  0
    1.5126    0.8960    2.1036 H   0  0  0  0  0
    3.0612   -1.1291    2.2273 H   0  0  0  0  0
    1.6208   -2.1463    2.3305 H   0  0  0  0  0
    2.3512    0.1132    4.2802 H   0  0  0  0  0
    2.5728   -1.6208    4.5518 H   0  0  0  0  0
   -2.0978   -3.4980    6.1873 H   0  0  0  0  0
   -4.2818   -2.3712    6.6951 H   0  0  0  0  0
   -4.5607    0.0420    6.1834 H   0  0  0  0  0
   -2.6830    1.3462    5.1694 H   0  0  0  0  0
   -2.7816   -2.1249   -1.8496 H   0  0  0  0  0
   -6.3968    0.1509   -2.0769 H   0  0  0  0  0
   -5.2180    2.1360   -1.1768 H   0  0  0  0  0
   -2.8710    2.0137   -0.5678 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  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 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  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 44  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL325250

>  <PubChem CID>
10667836

>  <Formula>
C19H20ClN5O2

>  <Molecular Weight>
385.852000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(C(=O)CN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
C1CN(C(=O)CN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C19H20ClN5O2/c20-15-5-3-6-16(13-15)23-12-11-22(14-18(23)26)8-4-10-25-19(27)24-9-2-1-7-17(24)21-25/h1-3,5-7,9,13H,4,8,10-12,14H2

>  <InChI Key>
DEUUNVFIFGPUSM-UHFFFAOYSA-N

