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Summary Geometry Related PDB entries

B1O

Summary

Name:	3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
Formula:	C23 H20 F N3 O4
Formal charge:	0
Formula weight:	421.421 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H20FN3O4/c1-13-7-9-18(14(2)25-13)31-19-10-8-17-22(21(19)24)27(3)20(26-17)12-30-16-6-4-5-15(11-16)23(28)29/h4-11H,12H2,1-3H3,(H,28,29)
InChIKey	InChI	1.03	GHTWTHJHQYRTGW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)c(F)c13
SMILES	CACTVS	3.385	Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)c(F)c13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(c(n1)C)Oc2ccc3c(c2F)n(c(n3)COc4cccc(c4)C(=O)O)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(c(n1)C)Oc2ccc3c(c2F)n(c(n3)COc4cccc(c4)C(=O)O)C

248636

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