
 CHEMBL537191

 57 59  0  0  0  0  0  0  0  0999 V2000
    3.4472   -2.6735    3.6670 C   0  0  0  0  0
    3.2842   -2.3576    2.2065 C   0  0  0  0  0
    2.5577   -3.0701    1.5289 O   0  0  0  0  0
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    4.3923    0.2015   -0.3729 C   0  0  0  0  0
    5.2194    1.0585    0.3745 C   0  0  0  0  0
    5.4324    0.7529    1.7419 C   0  0  0  0  0
    4.8142   -0.3543    2.3289 C   0  0  0  0  0
    5.7993    2.1957   -0.2974 N   0  0  0  0  0
    6.4801    3.2308    0.2835 C   0  0  0  0  0
    6.6554    3.2863    1.4885 O   0  0  0  0  0
    7.0206    4.3543   -0.5707 C   0  0  0  0  0
    7.9954    3.8816   -1.5805 N   0  0  0  0  0
    9.1272    3.1813   -0.9409 C   0  0  0  0  0
   10.0881    2.6654   -2.0033 C   0  0  0  0  0
   10.7511    3.8354   -2.7970 C   0  0  0  0  0
    9.5424    4.6016   -3.4235 C   0  0  0  0  0
    8.4820    5.0324   -2.3701 C   0  0  0  0  0
   11.7249    4.5981   -1.9475 N   0  0  0  0  0
   12.8346    3.8983   -1.3255 C   0  0  0  0  0
   13.6252    4.5523   -0.3563 C   0  0  0  0  0
   13.3983    5.9916   -0.0316 C   0  0  0  0  0
   12.4398    6.5825   -0.8230 O   0  0  0  0  0
   11.6402    5.9650   -1.7261 C   0  0  0  0  0
   10.8568    6.6633   -2.3420 O   0  0  0  0  0
   14.6575    3.8704    0.3059 C   0  0  0  0  0
   14.9419    2.5442   -0.0080 C   0  0  0  0  0
   14.2157    1.8985   -1.0045 C   0  0  0  0  0
   13.1817    2.5644   -1.6663 C   0  0  0  0  0
   16.2312    1.6988    0.8286 Cl  0  0  0  0  0
    0.5483    0.2011   -0.8235 Cl  0  0  0  0  0
    3.1003   -1.8140    4.2789 H   0  0  0  0  0
    4.5134   -2.8846    3.8929 H   0  0  0  0  0
    2.8454   -3.5650    3.9462 H   0  0  0  0  0
    3.1351   -1.5317   -0.3890 H   0  0  0  0  0
    4.2126    0.4010   -1.4219 H   0  0  0  0  0
    6.0661    1.3373    2.3798 H   0  0  0  0  0
    4.9974   -0.5493    3.3772 H   0  0  0  0  0
    5.6624    2.2500   -1.3189 H   0  0  0  0  0
    7.4953    5.1161    0.0914 H   0  0  0  0  0
    6.1594    4.8365   -1.0820 H   0  0  0  0  0
    9.6610    3.8376   -0.2168 H   0  0  0  0  0
    8.7535    2.2872   -0.3955 H   0  0  0  0  0
   10.7936    1.9975   -1.4896 H   0  0  0  0  0
    9.5166    2.0182   -2.7057 H   0  0  0  0  0
   11.3307    3.4112   -3.6453 H   0  0  0  0  0
    9.8725    5.4482   -4.0593 H   0  0  0  0  0
    9.0247    3.9063   -4.1208 H   0  0  0  0  0
    8.8699    5.7994   -1.6746 H   0  0  0  0  0
    7.6310    5.4971   -2.9140 H   0  0  0  0  0
   13.1173    6.1056    1.0367 H   0  0  0  0  0
   14.3519    6.5343   -0.2050 H   0  0  0  0  0
   15.2461    4.3786    1.0605 H   0  0  0  0  0
   14.4501    0.8752   -1.2689 H   0  0  0  0  0
   12.6679    2.0219   -2.4436 H   0  0  0  0  0
    1.1077    1.4051   -1.1839 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
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 13 42  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
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 16 17  1  0  0  0
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 17 18  1  0  0  0
 17 20  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
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 19 50  1  0  0  0
 19 51  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 27 28  2  0  0  0
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 32 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL537191

>  <PubChem CID>
11754799

>  <Formula>
C23H25Cl2N3O4

>  <Molecular Weight>
478.370000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <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.Cl

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

>  <InChI Std. ID>
InChI=1S/C23H24ClN3O4.ClH/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);1H

>  <InChI Key>
XVMLLYBKEJLPDK-UHFFFAOYSA-N

