
 CHEMBL537412

 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.7391    6.3904   -1.4530 C   0  0  0  0  0
   -1.0508    5.0898   -1.7842 C   0  0  0  0  0
   -1.6769    4.1232   -2.2126 O   0  0  0  0  0
    0.4226    4.9897   -1.5856 C   0  0  0  0  0
    1.1345    3.9872   -2.2554 C   0  0  0  0  0
    2.5264    3.8897   -2.1165 C   0  0  0  0  0
    3.2240    4.7974   -1.3141 C   0  0  0  0  0
    2.4988    5.7703   -0.6171 C   0  0  0  0  0
    1.1089    5.8690   -0.7481 C   0  0  0  0  0
    4.6257    4.6719   -1.2209 N   0  0  0  0  0
    5.4961    5.6135   -0.7007 C   0  0  0  0  0
    5.1936    6.7494   -0.3389 O   0  0  0  0  0
    6.9225    5.1019   -0.5030 C   0  0  0  0  0
    7.4570    4.2853   -1.6356 N   0  0  0  0  0
    8.8122    3.8517   -1.2291 C   0  0  0  0  0
    9.4651    2.9703   -2.2822 C   0  0  0  0  0
    9.6038    3.6686   -3.6379 C   0  0  0  0  0
    8.3130    4.4378   -4.0049 C   0  0  0  0  0
    7.5649    5.1220   -2.8490 C   0  0  0  0  0
   10.9186    4.3669   -3.7984 N   0  0  0  0  0
   12.0819    3.6017   -4.1653 C   0  0  0  0  0
   12.0603    2.2278   -4.4574 C   0  0  0  0  0
   13.2253    1.5406   -4.8275 C   0  0  0  0  0
   14.4380    2.2090   -4.9003 C   0  0  0  0  0
   14.4883    3.5600   -4.5841 C   0  0  0  0  0
   13.3177    4.2498   -4.2177 C   0  0  0  0  0
   13.4151    5.6657   -3.7780 C   0  0  0  0  0
   12.1877    6.3647   -3.9004 O   0  0  0  0  0
   11.0216    5.7451   -3.5769 C   0  0  0  0  0
   10.1029    6.4488   -3.1750 O   0  0  0  0  0
   -1.1464    7.2418   -1.7997 H   0  0  0  0  0
   -1.9158    6.4591   -0.3768 H   0  0  0  0  0
   -2.7000    6.4306   -1.9754 H   0  0  0  0  0
    0.6088    3.2855   -2.9009 H   0  0  0  0  0
    3.0516    3.1106   -2.6631 H   0  0  0  0  0
    2.9884    6.4659    0.0586 H   0  0  0  0  0
    0.5922    6.6351   -0.1766 H   0  0  0  0  0
    5.0761    3.8783   -1.6674 H   0  0  0  0  0
    6.8956    4.4904    0.4080 H   0  0  0  0  0
    7.5676    5.9684   -0.3077 H   0  0  0  0  0
    8.7383    3.2626   -0.3059 H   0  0  0  0  0
    9.4592    4.7113   -1.0098 H   0  0  0  0  0
   10.4369    2.6226   -1.9126 H   0  0  0  0  0
    8.8470    2.0715   -2.4117 H   0  0  0  0  0
    9.6165    2.8865   -4.4044 H   0  0  0  0  0
    8.5006    5.1536   -4.8137 H   0  0  0  0  0
    7.6139    3.6987   -4.4239 H   0  0  0  0  0
    8.0072    6.0902   -2.6069 H   0  0  0  0  0
    6.5567    5.3504   -3.2168 H   0  0  0  0  0
   11.1541    1.6348   -4.4065 H   0  0  0  0  0
   13.1782    0.4785   -5.0547 H   0  0  0  0  0
   15.3435    1.6788   -5.1863 H   0  0  0  0  0
   15.4448    4.0791   -4.6146 H   0  0  0  0  0
   13.7464    5.7217   -2.7350 H   0  0  0  0  0
   14.1460    6.2018   -4.3934 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 29  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL537412

>  <PubChem CID>
10094963

>  <Formula>
C23H25N3O4

>  <Molecular Weight>
407.470000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)C1=CC=C(C=C1)NC(=O)CN2CCC(CC2)N3C4=CC=CC=C4COC3=O

>  <Isomeric SMILES>
CC(=O)C1=CC=C(C=C1)NC(=O)CN2CCC(CC2)N3C4=CC=CC=C4COC3=O

>  <InChI Std. ID>
InChI=1S/C23H25N3O4/c1-16(27)17-6-8-19(9-7-17)24-22(28)14-25-12-10-20(11-13-25)26-21-5-3-2-4-18(21)15-30-23(26)29/h2-9,20H,10-15H2,1H3,(H,24,28)

>  <InChI Key>
OJGFLIOIFWMPAJ-UHFFFAOYSA-N

