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Summary Geometry Related PDB entries

DEH

Summary

Name:	2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium
Formula:	C19 H18 N O4
Formal charge:	1
Formula weight:	324.351 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2,9-dihydroxy-3,10-dimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium
OpenEye OEToolkits	1.5.0	3,10-dimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2,9-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Oc4cc3c2cc1ccc(OC)c(O)c1c[n+]2CCc3cc4OC
SMILES_CANONICAL	CACTVS	3.341	COc1ccc2cc3c4cc(O)c(OC)cc4CC[n+]3cc2c1O
SMILES	CACTVS	3.341	COc1ccc2cc3c4cc(O)c(OC)cc4CC[n+]3cc2c1O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1ccc2cc-3[n+](cc2c1O)CCc4c3cc(c(c4)OC)O
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc2cc-3[n+](cc2c1O)CCc4c3cc(c(c4)OC)O
InChI	InChI	1.03	InChI=1S/C19H17NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,7-10,21H,5-6H2,1-2H3/p+1
InChIKey	InChI	1.03	DRAPVRZDBZHUPL-UHFFFAOYSA-O

221716

數據於2024-06-26公開中

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