
 CHEMBL306010

 87 92  0  0  0  0  0  0  0  0999 V2000
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    0.3689    8.7599    3.6204 H   0  0  0  0  0
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M  CHG  2   5   1  44  -1
M  END

>  <Chemical Name>
CHEMBL306010

>  <PubChem CID>
10651439

>  <Formula>
C35H42N4O6

>  <Molecular Weight>
614.743000

>  <IUPAC Name>
1-[1-[2-methoxy-4-[1-[(2,4,6-trimethyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=[N+](C(=C1CN2CCC(CC2)OC3=CC(=C(C=C3)C(=O)N4CCC(CC4)N5C6=CC=CC=C6COC5=O)OC)C)[O-])C

>  <Isomeric SMILES>
CC1=CC(=[N+](C(=C1CN2CCC(CC2)OC3=CC(=C(C=C3)C(=O)N4CCC(CC4)N5C6=CC=CC=C6COC5=O)OC)C)[O-])C

>  <InChI Std. ID>
InChI=1S/C35H42N4O6/c1-23-19-24(2)39(42)25(3)31(23)21-36-15-13-28(14-16-36)45-29-9-10-30(33(20-29)43-4)34(40)37-17-11-27(12-18-37)38-32-8-6-5-7-26(32)22-44-35(38)41/h5-10,19-20,27-28H,11-18,21-22H2,1-4H3

>  <InChI Key>
CYYWEDCKAVRNEW-UHFFFAOYSA-N

