
 CHEMBL534709

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.9089    1.5117    0.3378 C   0  0  0  0  0
   -0.6192    1.4764    0.4449 C   0  0  0  0  0
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    0.9651   -0.8893    0.0744 C   0  0  0  0  0
    1.5511    0.2427    0.9519 C   0  0  0  0  0
    1.3416    0.0500    2.4262 N   0  0  0  0  0
    1.6129   -1.2171    3.0423 C   0  0  0  0  0
    2.4407   -2.2016    2.4963 C   0  0  0  0  0
    2.5931   -3.4398    3.1310 C   0  0  0  0  0
    1.9424   -3.6949    4.3343 C   0  0  0  0  0
    1.1621   -2.7028    4.9183 C   0  0  0  0  0
    1.0198   -1.4622    4.2814 C   0  0  0  0  0
    0.1816   -0.3785    4.8560 C   0  0  0  0  0
    0.7883    0.8819    4.5780 O   0  0  0  0  0
    1.1505    1.1490    3.2872 C   0  0  0  0  0
    1.2939    2.3228    2.9630 O   0  0  0  0  0
   -2.6659    0.2623    0.0542 C   0  0  0  0  0
   -3.3781   -0.8868   -0.6808 C   0  0  0  0  0
   -3.2505   -2.0545   -0.3128 O   0  0  0  0  0
   -4.1910   -0.4660   -1.7214 N   0  0  0  0  0
   -4.8737   -1.3110   -2.6194 C   0  0  0  0  0
   -5.9856   -0.7920   -3.2909 C   0  0  0  0  0
   -6.7102   -1.5904   -4.1803 C   0  0  0  0  0
   -6.3064   -2.8999   -4.4317 C   0  0  0  0  0
   -5.1802   -3.4119   -3.7924 C   0  0  0  0  0
   -4.4705   -2.6223   -2.8843 C   0  0  0  0  0
    1.1847    1.5734   -0.7251 H   0  0  0  0  0
    1.3057    2.4348    0.7648 H   0  0  0  0  0
   -1.0133    2.3896   -0.0177 H   0  0  0  0  0
   -0.9201    1.4993    1.4990 H   0  0  0  0  0
   -0.8485   -1.2248    1.1985 H   0  0  0  0  0
   -0.8722   -1.7590   -0.4875 H   0  0  0  0  0
    1.3612   -1.8785    0.3001 H   0  0  0  0  0
    1.2472   -0.7141   -0.9739 H   0  0  0  0  0
    2.6364    0.3018    0.8027 H   0  0  0  0  0
    3.0090   -2.0265    1.5881 H   0  0  0  0  0
    3.2252   -4.2036    2.6847 H   0  0  0  0  0
    2.0540   -4.6602    4.8223 H   0  0  0  0  0
    0.6675   -2.8979    5.8663 H   0  0  0  0  0
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    0.1181   -0.4698    5.9451 H   0  0  0  0  0
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   -2.8600    0.1366    1.1275 H   0  0  0  0  0
   -4.4271    0.5165   -1.7572 H   0  0  0  0  0
   -6.3251    0.2230   -3.1053 H   0  0  0  0  0
   -7.5932   -1.1919   -4.6728 H   0  0  0  0  0
   -6.8660   -3.5212   -5.1259 H   0  0  0  0  0
   -4.8490   -4.4268   -3.9966 H   0  0  0  0  0
   -3.5862   -3.0454   -2.4156 H   0  0  0  0  0
  1  6  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 18  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  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
  7 16  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 37  1  0  0  0
 10 11  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL534709

>  <PubChem CID>
10341023

>  <Formula>
C21H23N3O3

>  <Molecular Weight>
365.433000

>  <IUPAC Name>
2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-phenylacetamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1N2C3=CC=CC=C3COC2=O)CC(=O)NC4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCC1N2C3=CC=CC=C3COC2=O)CC(=O)NC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H23N3O3/c25-20(22-17-7-2-1-3-8-17)14-23-12-10-18(11-13-23)24-19-9-5-4-6-16(19)15-27-21(24)26/h1-9,18H,10-15H2,(H,22,25)

>  <InChI Key>
VFZJWGUZPSGDFP-UHFFFAOYSA-N

