
 CHEMBL45905

 73 78  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL45905

>  <PubChem CID>
11398860

>  <Formula>
C29H32N6O6

>  <Molecular Weight>
560.611000

>  <IUPAC Name>
N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-2-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxospiro[8H-[1,2,4]triazolo[1,2-a]pyridazine-5,4'-piperidine]-8-carboxamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CNCCC12C=CC(N3N2C(=O)N(C3=O)CC4=CC5=C(C=C4)OCO5)C(=O)NC(CCC6=CC=CC=C6)C(=O)N

>  <Isomeric SMILES>
C1CNCCC12C=CC(N3N2C(=O)N(C3=O)CC4=CC5=C(C=C4)OCO5)C(=O)N[C@@H](CCC6=CC=CC=C6)C(=O)N

>  <InChI Std. ID>
InChI=1S/C29H32N6O6/c30-25(36)21(8-6-19-4-2-1-3-5-19)32-26(37)22-10-11-29(12-14-31-15-13-29)35-28(39)33(27(38)34(22)35)17-20-7-9-23-24(16-20)41-18-40-23/h1-5,7,9-11,16,21-22,31H,6,8,12-15,17-18H2,(H2,30,36)(H,32,37)/t21-,22?/m0/s1

>  <InChI Key>
HERXWAGCWWUDMS-HMTLIYDFSA-N

