
 CHEMBL536045

 68 71  0  0  0  0  0  0  0  0999 V2000
    5.9972   -0.0035    2.8909 C   0  0  0  0  0
    4.6715    0.3166    2.1883 C   0  0  0  0  0
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   -5.1063    6.5859    2.6618 Cl  0  0  0  0  0
    3.0140   -0.3685   -3.5608 Cl  0  0  0  0  0
    6.7478   -0.3268    2.1351 H   0  0  0  0  0
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    4.8445    1.1149    1.4345 H   0  0  0  0  0
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    4.9027   -1.2604    0.7392 H   0  0  0  0  0
    3.6700   -3.0116    1.8778 H   0  0  0  0  0
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    5.9842   -2.7256    2.4928 H   0  0  0  0  0
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    6.7679   -1.3639    4.3969 H   0  0  0  0  0
    1.3468   -1.6452    1.6474 H   0  0  0  0  0
   -0.6962   -1.4175    2.9423 H   0  0  0  0  0
    1.5800   -1.9494    6.5803 H   0  0  0  0  0
    3.5825   -2.1777    5.3083 H   0  0  0  0  0
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   -5.6386    1.9492    3.9900 H   0  0  0  0  0
    2.3314    0.6608   -2.9550 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
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  7  8  2  0  0  0
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  9 10  2  0  0  0
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 32 33  2  0  0  0
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 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL536045

>  <PubChem CID>
10256046

>  <Formula>
C27H33Cl2N3O3

>  <Molecular Weight>
518.479000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)C2=CC=C(C=C2)NC(=O)CN3CCC(CC3)N4C5=C(COC4=O)C=C(C=C5)Cl.Cl

>  <Isomeric SMILES>
C1CCC(CC1)C2=CC=C(C=C2)NC(=O)CN3CCC(CC3)N4C5=C(COC4=O)C=C(C=C5)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C27H32ClN3O3.ClH/c28-22-8-11-25-21(16-22)18-34-27(33)31(25)24-12-14-30(15-13-24)17-26(32)29-23-9-6-20(7-10-23)19-4-2-1-3-5-19;/h6-11,16,19,24H,1-5,12-15,17-18H2,(H,29,32);1H

>  <InChI Key>
CDTASXAYGWXILJ-UHFFFAOYSA-N

