
 CHEMBL164484

 67 70  0  0  0  0  0  0  0  0999 V2000
    7.4787    5.7217   -4.7039 C   0  0  0  0  0
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    6.0645    4.3266    2.7075 C   0  0  0  0  0
    5.5107    4.5430    1.4379 C   0  0  0  0  0
    8.1057    4.4535    4.6944 Br  0  0  0  0  0
    8.3049    5.9921   -5.3671 H   0  0  0  0  0
    6.6295    5.3960   -5.3140 H   0  0  0  0  0
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    6.7264    7.7198   -4.4531 H   0  0  0  0  0
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    4.5043    4.1803    1.2682 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
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  3  4  1  0  0  0
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 35 67  1  0  0  0
M  CHG  2  23   1  27  -1
M  END

>  <Chemical Name>
CHEMBL164484

>  <PubChem CID>
5495581

>  <Formula>
C26H31BrCl2N4O3

>  <Molecular Weight>
598.363000

>  <IUPAC Name>
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)methanone

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCON=C(C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=[N+](C=C3Cl)[O-])Cl)C)C4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=[N+](C=C3Cl)[O-])Cl)C)\C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C26H31BrCl2N4O3/c1-3-36-30-24(18-4-6-20(27)7-5-18)19-8-12-32(13-9-19)26(2)10-14-31(15-11-26)25(34)23-21(28)16-33(35)17-22(23)29/h4-7,16-17,19H,3,8-15H2,1-2H3/b30-24+

>  <InChI Key>
AJWURRMFQLSLOO-BGABXYSRSA-N

