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SummaryGeometryRelated PDB entries

KF9

Summary
Name:3-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-1,4-dihydropyridazin-3-yl]-1H-pyrazol-1-yl}benzonitrile
Formula:C21 H11 F2 N5 O3
Formal charge:0
Formula weight:419.341 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-4-oxo-1,4-dihydropyridazin-3-yl]-1H-pyrazol-1-yl}benzonitrile
OpenEye OEToolkits2.0.73-[5-[1-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-4-oxidanylidene-pyridazin-3-yl]pyrazol-1-yl]benzenecarbonitrile

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N#Cc1cc(ccc1)n1nccc1C1=NN(C=CC1=O)c1cccc2OC(F)(F)Oc12
InChIInChI1.03InChI=1S/C21H11F2N5O3/c22-21(23)30-18-6-2-5-16(20(18)31-21)27-10-8-17(29)19(26-27)15-7-9-25-28(15)14-4-1-3-13(11-14)12-24/h1-11H
InChIKeyInChI1.03KRTQYDGONIWUTF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC1(F)Oc2cccc(N3C=CC(=O)C(=N3)c4ccnn4c5cccc(c5)C#N)c2O1
SMILESCACTVS3.385FC1(F)Oc2cccc(N3C=CC(=O)C(=N3)c4ccnn4c5cccc(c5)C#N)c2O1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(cc(c1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc5c4OC(O5)(F)F)C#N
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)n2c(ccn2)C3=NN(C=CC3=O)c4cccc5c4OC(O5)(F)F)C#N

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PDB entries from 2024-07-10

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