
 CHEMBL107018

 67 70  0  0  0  0  0  0  0  0999 V2000
    1.8388   10.8316   -2.8370 C   0  0  0  0  0
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    6.0124    0.4249    5.7015 O   0  0  0  0  0
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    8.5705    7.1587   -1.6177 C   0  0  0  0  0
    7.1897    7.0418   -1.4080 C   0  0  0  0  0
   10.9222    8.2194   -2.8318 Br  0  0  0  0  0
    1.3133   10.8454   -1.8766 H   0  0  0  0  0
    1.2597   11.4065   -3.5651 H   0  0  0  0  0
    2.8027   11.3265   -2.6820 H   0  0  0  0  0
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    1.4065    4.8239   -0.3642 H   0  0  0  0  0
    3.0401    4.4287    0.1240 H   0  0  0  0  0
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    1.2661    2.7178    3.2376 H   0  0  0  0  0
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    9.2539    6.5529   -1.0270 H   0  0  0  0  0
    6.8663    6.3514   -0.6366 H   0  0  0  0  0
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  1 35  1  0  0  0
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  3  4  1  0  0  0
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M  CHG  2  22   1  26  -1
M  END

>  <Chemical Name>
CHEMBL107018

>  <PubChem CID>
9579323

>  <Formula>
C26H33BrN4O3

>  <Molecular Weight>
529.479000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C26H33BrN4O3/c1-3-34-28-24(20-6-8-23(27)9-7-20)21-10-15-30(16-11-21)26(2)12-17-29(18-13-26)25(32)22-5-4-14-31(33)19-22/h4-9,14,19,21H,3,10-13,15-18H2,1-2H3/b28-24+

>  <InChI Key>
ZUXIXEZANWTFBW-ZZIIXHQDSA-N

