
 CHEMBL324654

 92 97  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  39   1  42  -1
M  END

>  <Chemical Name>
CHEMBL324654

>  <PubChem CID>
9985901

>  <Formula>
C38H48N4O2

>  <Molecular Weight>
592.828000

>  <IUPAC Name>
1-(3-azabicyclo[2.2.2]octan-3-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-[2-(2-methyl-1-oxidopyridin-1-ium-4-yl)ethylamino]propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C(C)(C)C(=O)N4CC5CCC4CC5)C(C)CNCCC6=CC(=[N+](C=C6)[O-])C)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C(C)(C)C(=O)N4CC5CCC4CC5)[C@H](C)CNCCC6=CC(=[N+](C=C6)[O-])C)C

>  <InChI Std. ID>
InChI=1S/C38H48N4O2/c1-24-17-25(2)19-30(18-24)36-35(26(3)22-39-15-13-28-14-16-42(44)27(4)20-28)33-21-31(9-12-34(33)40-36)38(5,6)37(43)41-23-29-7-10-32(41)11-8-29/h9,12,14,16-21,26,29,32,39-40H,7-8,10-11,13,15,22-23H2,1-6H3/t26-,29?,32?/m1/s1

>  <InChI Key>
BRIGXZPPTLOWSJ-XNPSPRNGSA-N

