
 CHEMBL255645

 68 72  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  13   1  17  -1
M  END

>  <Chemical Name>
CHEMBL255645

>  <PubChem CID>
10280445

>  <Formula>
C28H31Cl2N5O2

>  <Molecular Weight>
540.489000

>  <IUPAC Name>
(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CCN(CC1)C(=O)C2=C(C=[N+](C=C2Cl)[O-])Cl)N3CCC(CC3)N(C4=CC=CC=C4)C5=CN=CC=C5

>  <Isomeric SMILES>
CC1(CCN(CC1)C(=O)C2=C(C=[N+](C=C2Cl)[O-])Cl)N3CCC(CC3)N(C4=CC=CC=C4)C5=CN=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H31Cl2N5O2/c1-28(11-16-32(17-12-28)27(36)26-24(29)19-34(37)20-25(26)30)33-14-9-22(10-15-33)35(21-6-3-2-4-7-21)23-8-5-13-31-18-23/h2-8,13,18-20,22H,9-12,14-17H2,1H3

>  <InChI Key>
HGTYPLBMQNPFRJ-UHFFFAOYSA-N

