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Summary Geometry Related PDB entries

79O

Summary

Name:	8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
Formula:	C16 H8 Br Cl N2 O2
Formal charge:	0
Formula weight:	375.604 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-bromo-2-(2-chlorophenyl)[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits	1.9.2	8-bromanyl-2-(2-chlorophenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4ccccc4C2=Nc1c3c(oc1C(=O)N2)ccc(Br)c3
InChI	InChI	1.03	InChI=1S/C16H8BrClN2O2/c17-8-5-6-12-10(7-8)13-14(22-12)16(21)20-15(19-13)9-3-1-2-4-11(9)18/h1-7H,(H,19,20,21)
InChIKey	InChI	1.03	UGRPNQCFWPYERM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccccc1C2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
SMILES	CACTVS	3.385	Clc1ccccc1C2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)C2=Nc3c4cc(ccc4oc3C(=O)N2)Br)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)C2=Nc3c4cc(ccc4oc3C(=O)N2)Br)Cl

222415

건을2024-07-10부터공개중

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