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Summary Geometry Related PDB entries

9QM

Summary

Name:	8-fluoranyl-3-[4-(4-fluoranylphenoxy)phenyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-one
Formula:	C25 H22 F2 N4 O2
Formal charge:	0
Formula weight:	448.465 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	8-fluoranyl-3-[4-(4-fluoranylphenoxy)phenyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H22F2N4O2/c1-29-13-15-30(16-14-29)25-28-23-21(3-2-4-22(23)27)24(32)31(25)18-7-11-20(12-8-18)33-19-9-5-17(26)6-10-19/h2-12H,13-16H2,1H3
InChIKey	InChI	1.06	NUGPMKZYSBKNPU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)C2=Nc3c(F)cccc3C(=O)N2c4ccc(Oc5ccc(F)cc5)cc4
SMILES	CACTVS	3.385	CN1CCN(CC1)C2=Nc3c(F)cccc3C(=O)N2c4ccc(Oc5ccc(F)cc5)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)C2=Nc3c(cccc3F)C(=O)N2c4ccc(cc4)Oc5ccc(cc5)F
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)C2=Nc3c(cccc3F)C(=O)N2c4ccc(cc4)Oc5ccc(cc5)F

223532

건을2024-08-07부터공개중

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