
 CHEMBL537191

 55 58  0  0  0  0  0  0  0  0999 V2000
    5.1214   -5.1878    0.5203 C   0  0  0  0  0
    4.3707   -3.9128    0.7962 C   0  0  0  0  0
    3.4368   -3.9036    1.5975 O   0  0  0  0  0
    4.7664   -2.6449    0.1098 C   0  0  0  0  0
    5.6306   -2.5979   -0.9899 C   0  0  0  0  0
    6.0271   -1.3621   -1.5297 C   0  0  0  0  0
    5.5768   -0.1623   -0.9695 C   0  0  0  0  0
    4.6506   -0.2213    0.0751 C   0  0  0  0  0
    4.2506   -1.4478    0.6119 C   0  0  0  0  0
    6.1046    1.0495   -1.4646 N   0  0  0  0  0
    6.0786    2.2612   -0.7993 C   0  0  0  0  0
    5.5169    2.4799    0.2738 O   0  0  0  0  0
    6.7724    3.4121   -1.5221 C   0  0  0  0  0
    8.0189    3.0676   -2.2871 N   0  0  0  0  0
    9.0175    2.4450   -1.3929 C   0  0  0  0  0
   10.4595    2.4275   -1.9260 C   0  0  0  0  0
   10.9552    3.7026   -2.6372 C   0  0  0  0  0
    9.8482    4.2841   -3.5165 C   0  0  0  0  0
    8.5106    4.3686   -2.8020 C   0  0  0  0  0
   11.6681    4.7138   -1.7979 N   0  0  0  0  0
   12.7794    5.4348   -2.3548 C   0  0  0  0  0
   13.5610    6.2010   -1.4852 C   0  0  0  0  0
   13.2541    6.1309   -0.0330 C   0  0  0  0  0
   11.8535    6.0338    0.1653 O   0  0  0  0  0
   11.1553    5.1066   -0.5462 C   0  0  0  0  0
   10.0953    4.7080   -0.0791 O   0  0  0  0  0
   14.6531    6.9470   -1.9529 C   0  0  0  0  0
   14.9601    6.9456   -3.3073 C   0  0  0  0  0
   14.1967    6.1903   -4.1901 C   0  0  0  0  0
   13.1162    5.4329   -3.7153 C   0  0  0  0  0
   16.2849    7.8733   -3.8878 Cl  0  0  0  0  0
    6.1120   -5.0143    0.0993 H   0  0  0  0  0
    4.5315   -5.8124   -0.1568 H   0  0  0  0  0
    5.2709   -5.7155    1.4670 H   0  0  0  0  0
    6.0226   -3.5029   -1.4433 H   0  0  0  0  0
    6.7251   -1.3546   -2.3629 H   0  0  0  0  0
    4.2192    0.6761    0.5080 H   0  0  0  0  0
    3.5490   -1.4523    1.4454 H   0  0  0  0  0
    6.7265    1.0200   -2.2663 H   0  0  0  0  0
    6.9974    4.1690   -0.7590 H   0  0  0  0  0
    6.0298    3.8338   -2.2108 H   0  0  0  0  0
    8.7403    1.3946   -1.2478 H   0  0  0  0  0
    8.9809    2.8722   -0.3894 H   0  0  0  0  0
   11.1506    2.1398   -1.1256 H   0  0  0  0  0
   10.5039    1.6157   -2.6671 H   0  0  0  0  0
   11.7292    3.3141   -3.3110 H   0  0  0  0  0
   10.1229    5.2773   -3.8899 H   0  0  0  0  0
    9.7272    3.6438   -4.4005 H   0  0  0  0  0
    8.5812    5.1177   -2.0040 H   0  0  0  0  0
    7.7772    4.7560   -3.5214 H   0  0  0  0  0
   13.7519    5.2737    0.4352 H   0  0  0  0  0
   13.5872    7.0394    0.4792 H   0  0  0  0  0
   15.2588    7.5273   -1.2600 H   0  0  0  0  0
   14.4302    6.1897   -5.2526 H   0  0  0  0  0
   12.5405    4.8830   -4.4536 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  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 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
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 17 18  1  0  0  0
 17 20  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 30  1  0  0  0
 21 22  2  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
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 23 52  1  0  0  0
 24 25  1  0  0  0
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 27 28  2  0  0  0
 27 53  1  0  0  0
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 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL537191

>  <PubChem CID>
11754800

>  <Formula>
C23H24ClN3O4

>  <Molecular Weight>
441.912000

>  <IUPAC Name>
N-(4-acetylphenyl)-2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)C1=CC=C(C=C1)NC(=O)CN2CCC(CC2)N3C4=C(COC3=O)C=C(C=C4)Cl

>  <Isomeric SMILES>
CC(=O)C1=CC=C(C=C1)NC(=O)CN2CCC(CC2)N3C4=C(COC3=O)C=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C23H24ClN3O4/c1-15(28)16-2-5-19(6-3-16)25-22(29)13-26-10-8-20(9-11-26)27-21-7-4-18(24)12-17(21)14-31-23(27)30/h2-7,12,20H,8-11,13-14H2,1H3,(H,25,29)

>  <InChI Key>
QTWMMWGUKVUADV-UHFFFAOYSA-N

