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#REF!statusCategoryDeveloperInput- nameInput- SMILESInput- CSIDInput- CASOutputNotesNOT FOUND
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getSMILESdonegChemRich ApodacayesyesnoyesNOT FOUNDdoes not render aromatics correctly
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#REF!donegONSAndrew LangyesyesyesyesSMILESrenders aromatics correctly
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getImagedonegChemRich ApodacayesyesnoyesNOT FOUNDdoes not scale with cell - should scale once Markus fixes it
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getChemSpiderIDdonegChemRich ApodacayesyesnoyesCSID
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getCASdonegChemRich ApodacayesyesnoyesCASmay return multiple
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getSDFdonegChemRich ApodacayesyesyesyesSDFlarge amount of text returned
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getInChIKeydonegChemRich ApodacayesyesnoyesInChIKey
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getInChIdonegChemRich ApodacayesyesnoyesInChI
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getSynonymsdonegChemRich Apodacayesyesnoyesnames, CAS, ZINCmay return multiple
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TwirlyMol GadgetdoneGadgetAndrew LangyesyesnoyesInteractive 3D structure in gadget window - currently only visible to ownerhttp://lxsrv7.oru.edu/~alang/gadgets/twirlymol/
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ChemDoodle HNMR GadgetdoneGadgetAndrew LangyesyesnoyesInteractive HNMR spectrum in gadget window - open data HNMR from ChemSpider - currently only visible to ownerhttp://lxsrv7.oru.edu/~alang/gadgets/chemdoodle/
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getAlogPdonegCDKAndrew LangyesyesnoyeslogPpredicted logP
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getAMRdonegCDKAndrew LangyesyesnoyesAMRpredicted molar refractivity
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getbpoldonegCDKAndrew Langyesyesnoyespolarizability descriptorThe sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens).IUPAC
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getnHBaccdonegCDKAndrew Langyesyesnoyesnumber of H-bond acceptorseinsteinium
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getnHBdondonegCDKAndrew Langyesyesnoyesnumber of Hbond donorshydrogen chloride
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getnAtomPdonegCDKAndrew Langyesyesnoyesnumber of atoms in the largest pi chainhydrogen chloride
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getnRotBdonegCDKAndrew Langyesyesnoyesnumber of rotatable bondsacetyl acetate
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getLipinskiFailuresdonegCDKAndrew Langyesyesnoyesnumber of rule of 5 failures6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
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getTopoPSAdonegCDKAndrew Langyesyesnoyespredicted polar surface areadisodium;sulfiteNOT FOUND
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getMWdonegCDKAndrew Langyesyesnoyesmolecular weight
[4-[bis[4-(dimethylamino)phenyl]methylene]cyclohexa-2,5-dien-1-ylidene]-dimethyl-ammonium;chloride
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getXlogPdonegCDKAndrew LangyesyesnoyeslogPpredicted logPdichloromethane
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getCSIDdonegONSAndrew LangyesyesnoyesCSID2-methyltetrahydrofuran
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getMPdonegONSAndrew LangyesyesyesyesMP (C)NOT FOUND2-methyltetrahydrofuran
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getCSImagedonegONSAndrew Langyesyesyesyesmolecule image from ChemSpider2,2-dimethylpropanoyl chloride
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getCSPredictedDensitydonegONSAndrew Langyesyesyesyespredicted density from ChemSpiderdipotassium;carbonate
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getPredictedMPdonegONSAndrew Langyesyesyesyespredicted mp from Model010Returns the predicted melting point for any compound in ChemSpidertetraoxoosmium
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getMPdonegONSAndrew Langyesyesyesyesaverage experimental mpdisodium;sulfite
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getMCdonegONSAndrew Langyesyesyesyesaverage molar concentrationinput solute then solventperchloric acid
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getX2MdonegONSAndrew Langyesyesyesyesmolar concentrationenter solute, solvent then mole fractionN,N-dimethylacetamide
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getMassRatio2MdonegONSAndrew Langyesyesyesyesmolar concentrationenter solute, solvent then g solute/100g solventN,N-dimethylacetamide
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getMassFraction2MdonegONSAndrew Langyesyesyesyesmolar concentrationenter solute, solvent then g solute/100g solution2,2,2-trifluoroacetic acid
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getNMRpendinggONSAndrew Langnanananalink to webpage that displays interactive NMR via ChemDoodleenter link to JCAMP-DX file1,4-dioxane
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getCSNMRpendinggONSAndrew Langyesyesyesyeslink to webpage that displays interactive NMR via ChemDoodle from first HNMR OpenData entry on ChemSpider1,4-dioxane
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getCSlinkpendinggONSAndrew Langyesyesyesyeslink to the ChemSpider entry for a compound1,4-dioxane
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getSHEGreenETHpendinggONSAndrew LangyesyesyesyesAggregate Safety Health Environment ETH value1,4-dioxane
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getInCRCdonegDrexelAndrew Langyesnonoyes"yes" if in CRC; "no" if notcase sensitive; compound names start with capital letter; will also report yes if string found in longer name1,4-dioxane
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DOI2TitledonegDrexelAndrew Langnonononoarticle titleinput DOI, e.g. "10.1021/ed100009a"N,N-dimethylacetamide
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DOI2AccessdonegDrexelAndrew Langnononono"yes" if available electronically from Drexel Libraries; "no" if notinput DOI, e.g. "10.1021/ed100009a"einsteinium
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getV-ADdonegONSAndrew LangyesyesyesyesMcGowan Characteristic VolumeAbraham Descriptorcyclopropylboronic acid
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getTempMCdonegONSAndrew Langyesyesyesyessolubility in Molarenter solute, solubility in M at 25C, desired temperature in C - WARNING in case of error returns 0Ccyclohexane
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getSolventBPdonegONSAndrew Langyesyesyesyesboiling point in Cdisodium;hydrogen phosphate;heptahydrate
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getVABCdonegCDKAndrew LangyesyesyesyesVan Der Waals VolumeFrom: http://www.ccl.net/qsar/archives/att-0569/vanderWaals_pdf - also in CDK but currently not available via CDK web services.
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getSMILES2LdonegONSAndrew LangnoyesnonoVen Der Waals Length1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
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getEccentricitydonegONSAndrew Langyesyesyesyes3D Van Der Waals Based Eccentricity3-bromo-1-methyl-pyrazole
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1-methylpyrrolidin-2-one
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disodium;hydrogen phosphate;heptahydrate
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potassium;dihydrogen phosphate
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1,2-dimethoxyethane
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1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
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(2S)-2-methylpyrrolidine
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(3R)-3-methylmorpholine
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3-methyl-1,4-oxazepane
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3-bromo-1-methyl-pyrazole
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hexane
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ethyl prop-2-ynoate
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N-ethyl-N-isopropyl-propan-2-amine
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pyridine
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N-ethyl-N-isopropyl-propan-2-amine
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N-ethyl-N-isopropyl-propan-2-amine
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1-methylpyrrolidin-2-one
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1-methylpyrrolidin-2-one
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2,2,2-trifluoro-1-(4-methoxyphenyl)ethanone
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2,2,2-trifluoro-1-(3-methoxyphenyl)ethanone
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1,1,1-trifluoro-3-phenyl-propan-2-one
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2-methylpropan-2-ol
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2-methyl-2-(trifluoromethyl)oxirane
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ditert-butyl-[3,6-dimethoxy-2-(2,4,6-triisopropylphenyl)phenyl]phosphane
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2-methyl-2-(trifluoromethyl)oxirane
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3,3,3-trifluoro-2-hydroxy-2-methyl-propanethioamide
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pentane
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[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylene]-dimethyl-ammonium;hexafluorophosphate
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(2,4-difluorophenyl)hydrazine;hydrochloride
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(2-fluorophenyl)hydrazine;hydrochloride
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(4-fluorophenyl)hydrazine;hydrochloride
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1-benzyl-4-bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
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pyridine
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hydrogen bromide
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5-cyclopropyl-2-isopropyl-pyrazole-3-carbaldehyde
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5-cyclopropyl-2-isopropyl-pyrazole-3-carbaldehyde
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ethyl 2-chlorosulfonyl-1H-imidazole-5-carboxylate
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thionyl chloride
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hydrogen bromide
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sulfuric acid
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methanesulfonic acid
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2,2,2-trifluoroacetic acid
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2,2-dimethylpropanoyl chloride
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hydrogen chloride
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nitric acid
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hydrogen fluoride
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N,N-diethylethanamine;trihydrofluoride
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1-hydroxybenzotriazole;hydrate
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molecular chlorine
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einsteinium
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allylhydrazine;dihydrochloride
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methyl 6-bromo-5-(trifluoromethyl)pyridine-2-carboxylate
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potassium;nitrate
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potassium;2-methylpropan-2-olate
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pyridine
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