
 CHEMBL541121

 64 67  0  0  0  0  0  0  0  0999 V2000
    0.7474    1.2672    0.3081 C   0  0  0  0  0
   -0.7753    1.5142    0.4752 C   0  0  0  0  0
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    3.7369   -4.1704    6.0457 Cl  0  0  0  0  0
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   -7.2711    1.3907    9.3280 C   0  0  0  0  0
   -6.8757    1.2121   10.6551 C   0  0  0  0  0
   -5.6332    1.6839   11.0824 C   0  0  0  0  0
   -4.7821    2.3337   10.1828 C   0  0  0  0  0
    3.2431    0.1479   -2.4983 Cl  0  0  0  0  0
    0.9000    1.0067   -0.7630 H   0  0  0  0  0
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    0.6255   -2.0642    1.3115 H   0  0  0  0  0
    0.5042   -1.3510   -0.3089 H   0  0  0  0  0
    2.3174   -0.1102    0.7965 H   0  0  0  0  0
    0.4726    0.1397    6.1569 H   0  0  0  0  0
    2.1294    0.8474    6.2282 H   0  0  0  0  0
    2.4202   -1.7218    6.7283 H   0  0  0  0  0
    3.6242   -3.8209    3.1970 H   0  0  0  0  0
    2.7176   -2.0619    1.7994 H   0  0  0  0  0
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    3.4007    1.2713   -1.7199 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
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  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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 37 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541121

>  <PubChem CID>
10325001

>  <Formula>
C28H27Cl2N3O4

>  <Molecular Weight>
540.441000

>  <IUPAC Name>
N-(4-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=C(C=C4)C(=O)C5=CC=CC=C5.Cl

>  <Isomeric SMILES>
C1CN(CCC1N2C3=C(COC2=O)C=C(C=C3)Cl)CC(=O)NC4=CC=C(C=C4)C(=O)C5=CC=CC=C5.Cl

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

>  <InChI Key>
LIAHKWQRJONLQL-UHFFFAOYSA-N

