
 CHEMBL536729

 64 67  0  0  0  0  0  0  0  0999 V2000
    2.2126    0.5269    1.2558 C   0  0  0  0  0
    0.8280    1.1916    1.4929 C   0  0  0  0  0
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    1.8130   -6.3162    6.1996 Cl  0  0  0  0  0
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   -8.4920    5.1206    4.0789 C   0  0  0  0  0
   -7.5990    4.5508    3.1708 C   0  0  0  0  0
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    3.0610    1.1435    1.6069 H   0  0  0  0  0
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    0.5517    1.2652    2.5627 H   0  0  0  0  0
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    0.9174   -2.6844    1.3869 H   0  0  0  0  0
    1.3190   -1.6443    0.0297 H   0  0  0  0  0
    3.1973   -1.3847    1.5456 H   0  0  0  0  0
    0.9902   -1.0478    6.8137 H   0  0  0  0  0
    2.7751   -1.1905    7.0235 H   0  0  0  0  0
    1.7361   -3.6266    7.1640 H   0  0  0  0  0
    2.2958   -5.6599    3.4433 H   0  0  0  0  0
    2.5336   -3.5452    2.2847 H   0  0  0  0  0
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   -2.8920    1.9282    4.6771 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
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 32 33  1  0  0  0
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 33 34  2  0  0  0
 33 60  1  0  0  0
 34 35  1  0  0  0
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 37 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL536729

>  <PubChem CID>
10459933

>  <Formula>
C28H27Cl2N3O4

>  <Molecular Weight>
540.441000

>  <IUPAC Name>
N-(2-benzoylphenyl)-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>
C1CN(CCC1N2C3=C(COC2=O)C=C(C=C3)Cl)CC(=O)NC4=CC=CC=C4C(=O)C5=CC=CC=C5.Cl

>  <Isomeric SMILES>
C1CN(CCC1N2C3=C(COC2=O)C=C(C=C3)Cl)CC(=O)NC4=CC=CC=C4C(=O)C5=CC=CC=C5.Cl

>  <InChI Std. ID>
InChI=1S/C28H26ClN3O4.ClH/c29-21-10-11-25-20(16-21)18-36-28(35)32(25)22-12-14-31(15-13-22)17-26(33)30-24-9-5-4-8-23(24)27(34)19-6-2-1-3-7-19;/h1-11,16,22H,12-15,17-18H2,(H,30,33);1H

>  <InChI Key>
RFWXBDIPZQRSAD-UHFFFAOYSA-N

