
 CHEMBL138640

 67 70  0  0  0  0  0  0  0  0999 V2000
    7.9557    5.4830   -0.6540 C   0  0  0  0  0
    6.8102    5.4733    0.3370 C   0  0  0  0  0
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    0.2514   10.3664   -3.0948 C   0  0  0  0  0
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    0.7607   12.5564   -2.2220 C   0  0  0  0  0
   -0.4156   12.5687   -1.5028 N   0  0  0  0  0
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   -2.1478    9.1462   -2.5260 Cl  0  0  0  0  0
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    2.6315   11.5391   -3.8259 Cl  0  0  0  0  0
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    5.0938    1.2039    1.1170 C   0  0  0  0  0
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    6.2062   -0.2484    2.7177 C   0  0  0  0  0
    5.4268   -1.3218    2.2824 C   0  0  0  0  0
    4.4962   -1.1446    1.2633 C   0  0  0  0  0
    4.3306    0.1121    0.6737 C   0  0  0  0  0
    5.6424   -3.0213    3.0759 Br  0  0  0  0  0
    8.7210    6.2016   -0.3519 H   0  0  0  0  0
    7.5958    5.7492   -1.6533 H   0  0  0  0  0
    8.4114    4.4902   -0.7309 H   0  0  0  0  0
    6.3535    6.4673    0.3772 H   0  0  0  0  0
    7.1588    5.2334    1.3485 H   0  0  0  0  0
    2.8666    2.2221    0.4298 H   0  0  0  0  0
    3.5047    4.5690    1.4664 H   0  0  0  0  0
    1.9397    4.1180    0.8443 H   0  0  0  0  0
    2.4379    6.2873    0.0369 H   0  0  0  0  0
    4.0006    5.8918   -0.4871 H   0  0  0  0  0
    3.1026    3.8484   -3.3721 H   0  0  0  0  0
    4.4179    4.4585   -2.4300 H   0  0  0  0  0
    2.4966    2.2330   -1.7247 H   0  0  0  0  0
    4.2252    2.1601   -1.9057 H   0  0  0  0  0
    0.4284    6.3467   -0.3612 H   0  0  0  0  0
   -0.6299    6.4698   -1.7367 H   0  0  0  0  0
    0.5760    8.5962   -1.2937 H   0  0  0  0  0
    2.1207    7.8525   -1.6183 H   0  0  0  0  0
    1.2448    7.0664   -5.1719 H   0  0  0  0  0
    2.5774    6.9589   -4.0246 H   0  0  0  0  0
   -0.1064    5.4959   -3.9275 H   0  0  0  0  0
    1.4332    4.7600   -4.2904 H   0  0  0  0  0
    1.3539   13.4494   -2.0885 H   0  0  0  0  0
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    0.6613    3.1365   -2.4432 H   0  0  0  0  0
    6.6527    1.8398    2.4800 H   0  0  0  0  0
    6.9424   -0.3808    3.5066 H   0  0  0  0  0
    3.8938   -1.9816    0.9130 H   0  0  0  0  0
    3.6162    0.2134   -0.1359 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  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
  4  5  2  0  0  0
  5 30  1  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  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>
CHEMBL138640

>  <PubChem CID>
6533781

>  <Formula>
C26H31BrCl2N4O3

>  <Molecular Weight>
598.363000

>  <IUPAC Name>
[4-[4-[(E)-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-KRUMMXJUSA-N

