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M9A

Summary
Name:5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile
Formula:C23 H16 F N3 O4
Formal charge:0
Formula weight:417.389 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile
OpenEye OEToolkits2.0.75-[2-[2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]ethoxy]phenoxy]-7-fluoranyl-naphthalene-2-carbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4(C#N)ccc1c(cc(cc1Oc3ccccc3OCCN2C=CC(NC2=O)=O)F)c4
InChIInChI1.03InChI=1S/C23H16FN3O4/c24-17-12-16-11-15(14-25)5-6-18(16)21(13-17)31-20-4-2-1-3-19(20)30-10-9-27-8-7-22(28)26-23(27)29/h1-8,11-13H,9-10H2,(H,26,28,29)
InChIKeyInChI1.03CZZSYVLCOGCXLL-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Fc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c4ccc(cc4c1)C#N
SMILESCACTVS3.385Fc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)c4ccc(cc4c1)C#N
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc(cc4c3ccc(c4)C#N)F
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc(cc4c3ccc(c4)C#N)F

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数据于2024-07-17公开中

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