
 CHEMBL538323

 53 56  0  0  0  0  0  0  0  0999 V2000
    4.3374   -4.6406    0.4776 C   0  0  0  0  0
    4.8507   -3.3345   -0.0679 C   0  0  0  0  0
    6.1779   -3.0091    0.2969 C   0  0  0  0  0
    6.8332   -1.9055   -0.2377 C   0  0  0  0  0
    6.1757   -1.1075   -1.1581 C   0  0  0  0  0
    4.8544   -1.4041   -1.5184 C   0  0  0  0  0
    4.1495   -2.4781   -0.9473 C   0  0  0  0  0
    2.7716   -2.6060   -1.3557 N   0  0  0  0  0
    2.3669   -2.0762   -2.5901 C   0  0  0  0  0
    1.2652   -2.2534   -3.1038 O   0  0  0  0  0
    3.2791   -1.3393   -3.2837 O   0  0  0  0  0
    4.1282   -0.5336   -2.4830 C   0  0  0  0  0
    1.7489   -3.0974   -0.3936 C   0  0  0  0  0
    0.8748   -1.9793    0.1877 C   0  0  0  0  0
   -0.4024   -1.7078   -0.5913 C   0  0  0  0  0
   -1.1959   -2.9281   -0.7804 N   0  0  0  0  0
   -0.4411   -3.9748   -1.4840 C   0  0  0  0  0
    0.9150   -4.3020   -0.8542 C   0  0  0  0  0
   -2.4312   -2.6295   -1.5519 C   0  0  0  0  0
   -3.3131   -1.5820   -0.8473 C   0  0  0  0  0
   -3.6746   -1.7199    0.3195 O   0  0  0  0  0
   -3.6358   -0.5104   -1.6725 N   0  0  0  0  0
   -4.3153    0.6648   -1.2915 C   0  0  0  0  0
   -4.4862    1.0565    0.0380 C   0  0  0  0  0
   -5.1753    2.2320    0.3491 C   0  0  0  0  0
   -5.7033    3.0239   -0.6670 C   0  0  0  0  0
   -5.5237    2.6517   -1.9970 C   0  0  0  0  0
   -4.8203    1.4842   -2.3087 C   0  0  0  0  0
    5.1584   -5.3568    0.6026 H   0  0  0  0  0
    3.6345   -5.1169   -0.2103 H   0  0  0  0  0
    3.8753   -4.4931    1.4586 H   0  0  0  0  0
    6.7245   -3.6491    0.9884 H   0  0  0  0  0
    7.8593   -1.6869    0.0448 H   0  0  0  0  0
    6.6920   -0.2557   -1.5962 H   0  0  0  0  0
    3.5400    0.2306   -1.9610 H   0  0  0  0  0
    4.8237   -0.0238   -3.1574 H   0  0  0  0  0
    2.2945   -3.4399    0.4834 H   0  0  0  0  0
    1.4513   -1.0531    0.2976 H   0  0  0  0  0
    0.5818   -2.2758    1.2060 H   0  0  0  0  0
   -0.9736   -0.9838    0.0026 H   0  0  0  0  0
   -0.1839   -1.2119   -1.5411 H   0  0  0  0  0
   -1.0354   -4.8986   -1.4701 H   0  0  0  0  0
   -0.3201   -3.7356   -2.5437 H   0  0  0  0  0
    0.7114   -4.9168    0.0343 H   0  0  0  0  0
    1.4946   -4.9379   -1.5340 H   0  0  0  0  0
   -3.0440   -3.5337   -1.6512 H   0  0  0  0  0
   -2.1758   -2.2916   -2.5647 H   0  0  0  0  0
   -3.4469   -0.6144   -2.6615 H   0  0  0  0  0
   -4.0764    0.4738    0.8578 H   0  0  0  0  0
   -5.2987    2.5224    1.3893 H   0  0  0  0  0
   -6.2522    3.9289   -0.4208 H   0  0  0  0  0
   -5.9369    3.2669   -2.7921 H   0  0  0  0  0
   -4.6997    1.2145   -3.3543 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL538323

>  <PubChem CID>
10001924

>  <Formula>
C22H25N3O3

>  <Molecular Weight>
379.460000

>  <IUPAC Name>
2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-phenylacetamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC2=C1N(C(=O)OC2)C3CCN(CC3)CC(=O)NC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC=CC2=C1N(C(=O)OC2)C3CCN(CC3)CC(=O)NC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H25N3O3/c1-16-6-5-7-17-15-28-22(27)25(21(16)17)19-10-12-24(13-11-19)14-20(26)23-18-8-3-2-4-9-18/h2-9,19H,10-15H2,1H3,(H,23,26)

>  <InChI Key>
GCTXLTSPWLSVBA-UHFFFAOYSA-N

