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The id(s) for emsiles = C[O] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1} are: 30399
Use id=% instead of esmiles to print other entries.
mformula = C1H3O1
iupac = methanol anion
PubChem = 887
PubChem LCSS = 887
cas = 67-56-1
kegg = C00132 D02309
synonyms = methanol; methyl alcohol; wood alcohol; carbinol; Wood spirit; Methylol; Wood naphtha; Methyl hydroxide; Pyroxylic spirit; Colonial Spirit; Columbian Spirit; Monohydroxymethane; Columbian spirits; Methylalkohol; 67-56-1; Alcool methylique; Hydroxymethane; MeOH; Metanolo; Alcool metilico; Methyl hydrate; CH3OH; Metylowy alkohol; Alcohol, methyl; Bieleski's solution; Colonial spirits; Pyroxylic spirits; Rcra waste number U154; Freers Elm Arrester; Surflo-B17; Pyro alcohol; Spirit of wood; Wilbur-Ellis Smut-Guard; Eureka Products, Criosine; Coat-B1400; Metanol [Spanish]; Metanolo [Italian]; Caswell No. 552; Methanol-water mixture; Methylalkohol [German]; Carbonal; Alkohol metylowy; Alcool metilico [Italian]; Metylowy alkohol [Polish]; MetOH; RCRA waste no. U154; Alcool methylique [French]; X-Cide 402 Industrial Bactericide; Ideal Concentrated Wood Preservative; Eureka Products Criosine Disinfectant; (14c)methanol; NSC 85232; UN1230; HSDB 93; CCRIS 2301; Methyl alcohol [NF]; CHEBI:17790; AI3-00409; EPA Pesticide Chemical Code 053801; UNII-Y4S76JWI15; Methanol solution; OKKJLVBELUTLKV-UHFFFAOYSA-N; EINECS 200-659-6; JandaJel(TM)-OH; Methyl alcohol (NF); NCGC00091172-01; DSSTox_CID_1731; DSSTox_RID_76297; DSSTox_GSID_21731; Methanol with 0.1% acetic acid; Methanol with 0.1% formic acid; Dimethyl sulfoxide:Methanol solution; Methanol, or methyl alcohol [UN1230] [Flammable liquid, Poison]; Methanol with 0.1% ammonium acetate; Methanol, or methyl alcohol [UN1230] [Flammable liquid, Poison]; CAS-67-56-1; Methanol with 0.1% trifluoroacetic acid; 31648-08-5; MOH; Acetyldesonide; Bromodesonide; Dihydrodesonide; Epoxydesonide; Methylalcohol; Metanol; hydroxyl carbon; menthol crystal; Bromo ketorolac; r-amlodipine; s-doxazosin; methanol-; Wood; Levo Betaxolol; Desonide glyoxal; Es-Zopiclone; Ethyl sofosbuvir; Gemcitabine base; Methanol cluster; Methoxy Group; Methylic alcohol; R-Bupivacaine; R-Sibutramine; S-Cinacalcet; S-Sibutramine; Cis Phytonadione; R-Zopiclone; S-Modafinil; Sofosbuvir Dimer; 2-Nitrosuccinate; RSR Ezetimibe; SSR-Ezetimibe; Pregabalin Lactam; (R)-Apomorphine; (R)-Stiripentol; (S) Montelukast; (S)-Stiripentol; R-Modafinil Acid; S-Montelukast Na; Aripiprazole Dimer; Carboxy Primaquine; Deracoxib Impurity; sildenafil-n-oxide; (+)-Aphidicolin; (S)-Brinzolamide; (S)-Levosimendan; (S)-Pantoprazole; Orlistat open ring; Canagliflozin Dimer; Desethyl Felodipine; Isopropyl Phenazone; (R)-Simendan; 2-Bromo Bupropion; Nebivolol Isomer-I; Timolol Impurity G; 171897-72-6; 5-trans-Travoprost; 2- Epi Docetaxel; Amikacin impurity I; Darifenacin N-oxide; Diazepam impurity A; Flunixin impurity A; Flunixin impurity B; Flunixin impurity C; Tadalafil 13CD3; Baclofen Impurity B; Brimonidine Impurity; Desbromo Brimonidine; Didefluoro Nebivolol; s-(-)-warfarin; Sertraline Tetralone; Warfarin Impurity B; Warfarin Impurity C; Dehydro lercanidipine; (-)-Norscopolamine; 6-Keto Progesterone; Deschloro Vemurafenib; Erlotinib impurity G; Gefitinib impurity E; Ibuprofen impurity N; JandaJel™-OH; Nebivolol Isomer-II; Propafenone isomer-I; Acyclovir Impurity C; Acyclovir Impurity F; Acyclovir Impurity G; Acyclovir Impurity I; Bazedoxifene-N-Oxide; Docetaxel Impurity B; Docetaxel Impurity C; Ibuprofen Impurity D; Lopinavir Impurity S; Megestrol Impurity-I; Memantine Impurity E; Metformin Impurity E; N-Formyl Vemurafenib; Nebivolol Impurity A; Paliperidone Z-Oxime; Piroxicam Impurity J; Pramipexole R-Isomer; Torsemide Impurity B; Torsemide Impurity C; Torsemide Impurity D; Trazodone Impurity E; Zopiclone Impurity A; Cefadroxil impurity A; Silodosin Impurity 4; (+/-)-Methionine; 5,6-dihydro thymine; Atazanavir Impurity B; Atazanavir Impurity C; Cinacalcet Impurity A; Cinacalcet Impurity B; Cinacalcet Impurity D; Cinacalcet Impurity E; Citicoline Impurity B; Cladribine Impurity E; Didehydro Pioglitazone; Emtricitabine Impurity; Famotidine Impurity I; Formoterol Impurity G; Ketoprofen Impurity G; Linezolide Impurity A; Metamizole Impurity A; Metamizole Impurity C; Metaxalone Impurity A; Methanol, ACS Grade; Nimesulide Impurity C; Nimesulide Impurity D; Oxybutynin Impurity B; Oxybutynin Impurity E; Pregabalin Impurity B; Propafenone isomer-II; S-Amlodipine Besylate; Sildenafil Impurity A; Ticagrelor Impurity D; Zidovudine Impurity C; 3'-Epi Empagliflozin; 4-Methoxy Rabeprazole; 5-Fluoro 2-oxindole; Canagliflozin Dimer-1; Escarbazepine R isomer; Linagliptin impurity B; Linagliptin impurity H; Linagliptin impurity J; Linagliptin impurity N; Linagliptin impurity U; Linagliptin impurity V; Mirabegron Impurity 4; Mirabegron Impurity 5; Mirabegron Impurity 6; Nicardipine Bis analog; Pramipexole impurity D; Sofosbuvir L-alaninate; Solutions, Bieleski's; Ticagrelor Impurity 9; Anastrazole Impurity D; Anastrozole Impurity B; Daclatasvir Impurity-M; Daclatasvir Impurity-N; Darifenacin Impurity C; Dehydro Epiandrosterone; Desfluoro Canagliflozin; Dutasteride Impurity A; Dutasteride Impurity B; Dutasteride Impurity D; Folic acid Impurity A; Ganciclovir Impurity A; Iloperidone Impurity B; Lamotrigine Impurity C; Lamotrigine Impurity E; Ledipasvir Intermediate; Nateglinide Impurity A; Ondansetron Impurity D; Piperaquine Impurity I; Sofosbuvir D-Alaninate; Triamterene Impurity A; Folic Acid Impurity B; S)-(-)-Carvedilol; Aspirin EP Impurity D; Canagliflozin ? Isomer; Cis Trans Tetrabenazine; Dapagliflozin Open Ring; Deferasirox Ethyl Ester; Diosmin EP Impurity B; Enzalutamide Impurity A; Enzalutamide Impurity B; Eptifibatide impurity A; estrone-3-methyl ether; Iohexol EP Impurity A; Iohexol EP Impurity B; Iohexol EP Impurity C; Monoacetyl Canagliflozin; N-Despropyl Pramipexole; Nadolol EP Impurity F; Nadolol EP Impurity G; Olmesartan Methyl Ester; Piperacillin Impurity E; Regorafenib Impurity 2; Regorafenib Impurity 4; Rivastigmine Impurity A; S)-(-)-Thalidomide; Saxagliptin intermediate; Trans-2 Bayticol acid; Columbian spirits; MonoAcetyl Dapagliflozin; RFPDX@; Xylazine EP impurity A; (1S,2R) Bortezomib; Arformoterol Impurity-1; HYDRANAL-Methanol dry; Nisoldipine Impurity-II; Pomalidomide Impurity 9; rac a-Hydroxy Ibuprofen; Vigabatrin EPimpurity D; 1,2-diphenyl hydrazine; 5,6-Trans Bimatoprost; Ambroxol EP Impurity A; Ambroxol EP Impurity B; Ambroxol EP Impurity E; Atenolol EP Impurity A; Atenolol EP Impurity D; Canagliflozin impurity A; Canagliflozin impurity C; Canagliflozin impurity D; Canagliflozin impurity E; Canagliflozin impurity F; Cefaclor EP Impurity B; Cefaclor EP Impurity F; Cyclosporin Impurity H; Dopamine EP Impurity A; Etodolac EP Impurity B; Etodolac EP Impurity C; Fentanyl EP Impurity F; Ketamine EP Impurity A; Lamotrigine 3,3-Dimer; Levodopa EP Impurity C; Metronidazole impurity A; Naproxen EP Impurity H; Naproxen EP Impurity J; Naproxen EP Impurity L; Povidone EP Impurity B; Ramipril EP Impurity C; Ramipril EP Impurity D; Ramipril EP Impurity E; Ramipril EP Impurity F; Ramipril EP Impurity O; Thiamine EP Impurity E; Tiamulin EP Impurity G; Tiamulin EP Impurity L; Trospium EP Impurity C; Warfarin EP Impurity C; 4,7- Dichloroquinoline; Atovaquone Indene Isomer; Bendamustine Ethyl Ester; Canagliflozin R-Furanose; Des Chloro Dapagliflozin; Dolutegravir Intermediate; Empagliflozin R-Furanose; Empagliflozin S-Furanose; Levetiracetam Impurity B; Levetiracetam Impurity C; Metformin EP impurity B; Metformin EP impurity D; Metformin EP impurity F; Metronidazole Impurity B; Modafinil EP impurity A; S-Salbutamol Hemisulfate; Vitamin K2 Impurity 1; (+)-Catechin hydrate); (3R,5S)-Rosuvastatin; 1R,3S,aS-Deltamethrin; Aciclovir EP Impurity B; Alfuzosin EP Impurity A; Alfuzosin EP Impurity B; Alfuzosin EP Impurity D; Alfuzosin EP Impurity E; Buspirone EP Impurity G; Captopril EP Impurity C; Carbidopa EP Impurity E; Carbidopa EP Impurity F; Carbidopa EP Impurity H; Cefazolin EP Impurity A; Cefazolin EP Impurity E; Cefazolin EP Impurity F; Celecoxib EP Impurity A; Celecoxib EP Impurity B; Cetrizine EP Impurity A; Clozapine EP Impurity A; Clozapine EP Impurity C; Clozapine EP Impurity D; Dapagliflozin Impurity 1; Dapagliflozin Impurity 2; Dapagliflozin Impurity 3; Dapagliflozin Impurity 6; Dapagliflozin Impurity 8; Empagliflozin Impurity 4; Enalapril EP Impurity C; Enalapril EP Impurity D; Ibuprofen EP Impurity A; Ibuprofen EP Impurity B; Ibuprofen EP Impurity F; Iodixanol EP Impurity E; Iodixanol EP Impurity G; Lopinavir EP Impurity T; Melphalan EP Impurity H; Metformin EP Impurity A; Modafinil EP Impurity B; Ofloxacin EP Impurity C; Piracetam EP Impurity B; Piracetam EP Impurity C; AC1O5DUN; CH4O; Hydroxymethylidyne radical; long chain fatty alcohols; n-boc-d-cyclohexylglycine; Actinamine Dihydrochloride; Cetirizine EP impurity A; Cetirizine EP impurity B; Dapagliflozin Sugar Dimer; Deoxyprednisolone-16-ene; Donepezil Benzyl Chloride; Duloxetine EP impurity A; Furosemide EP impurity B; Loperamide EP impurity G; Miconazole EP impurity C; Miconazole EP impurity D; Miconazole EP impurity F; Miconazole EP impurity G; Miconazole EP impurity I; Omeprazole EP impurity D; Omeprazole EP impurity E; Prilocaine EP impurity B; Ranitidine EP impurity A; Regorafenib Urea Impurity; Valeric Acid Sodium Salt; (+/-)-trans Taxifolin; (R)-(+)-Pantoprazole; 4-Epi Anhydrotetracycline; Acebutolol EP Impurity C; Acesulfame EP Impurity A; Amiodarone EP Impurity D; Amiodarone EP Impurity H; Amlodipine EP Impurity A; Amlodipine EP Impurity E; Amlodipine EP Impurity G; Amlodipine EP Impurity H; Ampicillin EP Impurity L; Azelastine EP Impurity A; Bromhexine EP Impurity C; Budesonide EP Impurity A; Carvedilol EP Impurity B; Carvedilol EP Impurity C; Cefadroxil EP Impurity B; Cetirizine EP Impurity C; Cetirizine EP Impurity D; Cetirizine EP Impurity F; Cimetidine EP Impurity A; Cimetidine EP Impurity H; Clobetasol EP Impurity B; Diclofenac EP Impurity E; Diclofenac EP Impurity F; Duloxetine EP Impurity F; Eplerenone EP Impurity F; Felodipine EP Impurity B; Felodipine EP Impurity C; Fosinipril EP Impurity K; Gliclazide EP Impurity A; Gliclazide EP Impurity B; Gliclazide EP Impurity G; Indapamide EP Impurity A; Indapamide EP Impurity B; Ketoprofen EP Impurity B; Ketoprofen EP Impurity H; Lamivudine EP Impurity A; Lamivudine EP Impurity E; Lamivudine EP Impurity F; Lisinopril EP Impurity D; Lisinopril EP Impurity E; Mesalamine EP Impurity J; Mesalazine EP Impurity A; Mesalazine EP Impurity C; Mesalazine EP Impurity E; Mesalazine EP Impurity G; Mesalazine EP Impurity M; Mesalazine EP Impurity O; Metamizole EP Impurity B; Metoprolol EP Impurity A; Metoprolol EP Impurity B; Metoprolol EP Impurity C; Metoprolol EP Impurity O; Miconazole EP Impurity H; Nicardipine dimethyl ester; Nilutamide EP Impurity C; Nizatidine EP Impurity D; Olanzapine EP Impurity B; Olanzapine EP Impurity C; Omeprazole EP Impurity A; Omeprazole EP Impurity C; Paroxetine EP Impurity A; Quetiapine EP Impurity B; Quetiapine EP Impurity D; Quetiapine EP Impurity G; Quetiapine EP Impurity J; Quetiapine EP Impurity R; Ranitidine EP Impurity C; Ranitidine EP Impurity D; Ranitidine EP Impurity H; Ranitidine EP Impurity J; Tamsulosin EP Impurity B; Tranexamic EP Impurity D; Vancomycin EP Impurity A; Vancomycin EP Impurity B; Vancomycin EP Impurity C; Vancomycin EP Impurity D; HYD-CH2; Mono-POC Ethyl Tenofovir; Tetra acetyl Dapagliflozin; ACMC-1C6GT; Amisulpride EP impurity A; Amisulpride EP impurity B; Amisulpride EP impurity E; Atomoxetine EP impurity B; Cyamemazine Cyano Impurity; Cyclobenzaprine USP RC A; Deschlorophenyl Vemurafenib; Diphenhydramine Impurity A; Dutasteride EP impurity G; Flupentixol EP impurity G; Montelukast EP impurity G; Perindopril EP impurity A; Piracetam EP impurity D; Silodosin Dehydro Impurity; Tetra Acetyl Canagliflozin; Aceclofenac EP Impurity A; Aceclofenac EP Impurity B; Aceclofenac EP Impurity C; Aceclofenac EP Impurity F; Aceclofenac EP Impurity I; Albendazole EP Impurity C; Albendazole EP Impurity E; Albendazole EP Impurity H; Allopurinol EP Impurity A; Amoxicillin EP Impurity A; Amoxicillin EP Impurity B; Amoxicillin EP Impurity C; Amoxicillin EP Impurity I; Betahistine EP Impurity A; Betahistine EP Impurity C; Carbasalate EP Impurity D; Carbimazole EP Impurity A; Carboplatin EP Impurity B; Ceftriaxone EP Impurity A; Cinnarizine EP Impurity B; Cinnarizine EP Impurity C; Cinnarizine EP Impurity D; Cinnarizine EP Impurity E; Clenbuterol EP Impurity A; Clopidogrel EP Impurity A; Clopidogrel EP Impurity B; Clopidogrel EP Impurity C; Domperidone EP Impurity B; Domperidone EP Impurity C; Etofenamate EP Impurity F; Flupentixol EP Impurity F; Glimepiride EP Impurity C; Guaifenesin EP Impurity A; Leflunomide EP Impurity A; Leflunomide EP Impurity B; Leflunomide EP Impurity C; Leflunomide EP Impurity E; Nateglinide EP Impurity E; Nateglinide EP Impurity F; Nateglinide EP Impurity G; Ondansetron EP Impurity A; Paracetamol EP Impurity D; Paracetamol EP Impurity F; Paracetamol EP Impurity J; Paracetamol EP Impurity K; Pramipexole EP Impurity A; Pravastatin EP Impurity A; Propafenone EP Impurity C; Propafenone EP Impurity D; Propafenone EP Impurity E; Propafenone EP Impurity F; Propranolol EP Impurity A; Propranolol EP Impurity B; Propranolol EP Impurity C; R(-)-Hydroxy Chloroquine; Repaglinide EP Impurity A; Risperidone EP Impurity C; Risperidone EP Impurity E; Risperidone EP Impurity M; S(+)-Hydroxy Chloroquine; Simvastatin EP Impurity A; Simvastatin EP Impurity C; Simvastatin EP Impurity F; Sitagliptin EP Impurity A; Solifenacin EP Impurity A; Sumatriptan EP Impurity D; Sumatriptan EP Impurity E; Venlafaxine EP Impurity C; 2,3-Cyclopentano Pyridine; Aripiprazole Bromo Impurity; Azithromycin EP impurity I; Bisoprolol Alcohol Impurity; bmse000294; Carvedilol Epoxide Impurity; Clopidogrel Thieno Impurity; Clotrimazole EP impurity F; D-Milnacipran Hydrochloride; Drospirenone Ether Impurity; Epitope ID:116865; L-Milnacipran Hydrochloride; Lansoprazole EP impurity D; Mono-POC Methyl Tenofovir; Moxifloxacin EP impurity B; N-Hydroxymethyl Vemurafenib; N-Phenylacetyl-L-Glutamine; Paliperidone Amine Impurity; Racecadotril EP impurity A; Racecadotril EP impurity B; Atorvastatin EP Impurity A; Atorvastatin EP Impurity B; Atorvastatin EP Impurity C; Atorvastatin EP Impurity E; Atorvastatin EP Impurity H; Atorvastatin EP Impurity I; Azithromycin EP Impurity A; Azithromycin EP Impurity E; Azithromycin EP Impurity F; Azithromycin EP Impurity G; Azithromycin EP Impurity J; Azithromycin EP Impurity L; Azithromycin EP Impurity M; Bicalutamide EP Impurity A; Bicalutamide EP Impurity B; Bicalutamide EP Impurity C; Bicalutamide EP Impurity E; Bicalutamide EP Impurity J; Calcipotriol EP Impurity C; Calcipotriol EP Impurity D; Cefoperazone EP Impurity A; Clotrimazole EP Impurity A; Clotrimazole EP Impurity C; Clotrimazole EP Impurity D; Diazepam Impurity A (BP); Diazepam Impurity F (BP); Dinoprostone EP Impurity C; Dipyridamole EP Impurity D; Dipyridamole Impurity EP C; Isotretinoin EP Impurity D; Itraconazole EP Impurity A; Itraconazole EP Impurity F; Methotrexate EP Impurity B; Methotrexate EP Impurity H; Methotrexate EP Impurity I; Omeprazole acid Sodium salt; Pantoprazole EP Impurity C; Piperacillin EP Impurity C; Polyethylene Glycol 2000; Prednisolone EP Impurity B; Prednisolone EP Impurity C; Rosuvastatin EP Impurity A; Rosuvastatin EP Impurity C; Rosuvastatin EP Impurity J; Testosterone EP Impurity F; Trandolapril EP Impurity E; Valaciclovir EP Impurity A; Valaciclovir EP Impurity I; 4-Methyl Imatinib Impurity; AC1Q41DX; Bortezomib 1R, 2R Isomer; Bupropion 2-Amino Impurity; Ceftazidime Delta-3-Isomer; Dapagliflozin-(R)-Furanose; Dapagliflozin-(S)-Furanose; Methanol, or methyl alcohol; Phenytoin sodium Impurity A; Tacrolimus 8-Propyl Analog; 2-(2-ethoxyphenoxy)ethanol; Carbamazepine EP Impurity A; Carbamazepine EP Impurity B; Carbamazepine EP Impurity D; Carbamazepine EP Impurity E; Carbamazepine EP Impurity F; Ciprofloxacin EP Impurity F; Dapagliflozin Dimer Impurity; Empagliflozin Dimer Impurity; Empagliflozin intermediate 3; Glibenclamide EP Impurity A; HYDRANAL(R)-Methanol dry; Imatinib Carboxylic Impurity; Ioversol Related Compound A; Levothyroxine EP Impurity K; N-Acetyl Cyclized Iodixanol; Norethindrone EP Impurity D; Orlistat Related Compound B; Oxaliplatin EP Impurity A; Oxaliplatin EP Impurity C; Riluzole Related Compound A; Roxithromycin EP Impurity A; Roxithromycin EP Impurity B; Roxithromycin EP Impurity C; Roxithromycin EP Impurity F; Sulfasalazine EP Impurity D; Sulfasalazine EP Impurity H; Sulfasalazine EP Impurity J; Aztreonam Open Ring impurity; Empagliflozin Intermediate 1; Empagliflozin Intermediate 2; Clarithromycin EP impurity E; Clarithromycin EP impurity G; Clarithromycin EP impurity I; Imipenem & Cilastatin sodium; Iopromide Related Compound B; Levetiracetam Racemic mixture; Megestrol Acetate Impurity I; Pregabalin Carbamoyl Impurity; Rilpivirine amide 1 impurity; Rilpivirine amide 2 impurity; Spironolactone EP impurity D; Spironolactone EP impurity F; Spironolactone EP impurity H; Acetylcysteine EP Impurity B; Ascorbic Acid EP Impurity C; Chlorpropamide EP Impurity B; Darifenacin Dimer-1 Impurity; Dl-?-keto isoleucine calcium; Levonorgestrel EP Impurity R; Metoclopramide EP Impurity B; Metoclopramide EP Impurity D; Metoclopramide EP Impurity H; Mono-POC Isopropyl Tenofovir; Valproic Acid EP Impurity A; WLN: Q1; Zuclopenthixol decant impurity; 2,6-Dichloro Benzyl Alcohol; Adefovir Dipivoxyl Impurity C; Bendamustine D-Mannitol Ester; Carvedilol Related Compound E; Cilostazol Related Compound A; Gabapentin Related Compound A; KSC272E0H; L-aryinine Mono Hydrochloride; Levo-Bupivacaine hydrochloride; Monomethyl maleate Impurity D; N-Methyl-3-phenyl piperazine; Oxybutynin Related Compound A; Pantoprazole Sulphide N-Oxide; Ranolazine Related Compound C; Tacrolimus Related Compound A; (E)-Olopatadine Hydrochloride; 40217_ALDRICH; 40296_ALDRICH; Acetylcysteine USP Impurity D; CHEMBL14688; Deferasirox Benzamide Impurity; Lurasidone acid amide Impurity; M1770_SIGMA; M1775_SIGMA; Omeprazole Hydrolysis Impurity; Salicylic Acid EP Impurity A; Salicylic Acid EP Impurity B; Vancomycin Didechloro Impurity; Ziprasidone open ring impurity; 2,3-Dichloro Benzoyl Cyanide; Anastrozole Related Compound A; Atorvastatin Acid Methyl Ester; Dabigatran Methylamino impurity; Latanoprost Related Compound A; Latanoprost Related Compound E; Oseltamivir Related Compound B; Rasagiline Mesylate Impurity C; S-bupivacaine (L-bupivacaine); 3-Acetylaminophthalic Anhydride; Ceftriaxone Sodium (E-isomer); Chlorpheniramine EP Impurity D; Clavulanic Acid EP Impurity C; D-?-(4-hydroxyphenyl)glycine; Dextro Cetirizine Hydrochloride; Imatinib Dimethylamino Impurity; Misoprostol Impurity (B-Form); Nilotinib Genotoxic Impurity 1; Sodium carbonylbis(phosphonate); Tolfenamic Acid EP Impurity A; trans-10-hydroxy Nortriptyline; (2R)-(2-chloromethyl)oxirane; 179957_ALDRICH; 24229_RIEDEL; 32213_RIEDEL; 322415_ALDRICH; 34485_RIEDEL; 34670_RIEDEL; 34671_RIEDEL; 34672_RIEDEL; 34741_RIEDEL; 34802_RIEDEL; 34885_RIEDEL; 34898_RIEDEL; 34940_RIEDEL; 34966_RIEDEL; 34974_RIEDEL; 40217_RIEDEL; 40296_RIEDEL; 414719_ALDRICH; 414816_ALDRICH; 494437_ALDRICH; 524565_ALDRICH; 524573_ALDRICH; 524581_ALDRICH; 632546_ALDRICH; 646377_ALDRICH; 650188_ALDRICH; 650609_ALDRICH; 662186_ALDRICH; 667390_ALDRICH; AC1L1A92; Levofloxacin Related Compound F; M1775_SIAL; Moxifloxacin Related Compound G; Y4S76JWI15; (3R,5R)-Rosuvastatin Calcium; (3S,5S)-Rosuvastatin Calcium; 3-(1-cyanoethyl) benzoic acid; 3-Oxo Pitavastatin Ethyl Ester; 4-Epi Doxycycline Hydrochloride; FOSINOPRIL EP IMPURITY A; FOSINOPRIL EP IMPURITY B; FOSINOPRIL EP IMPURITY C; N,N-Bis-(Trimethylsilyl)-urea; Pencillamine Disulphide Impurity; Phenytoin Sodium EP Impurity B; Sulbactam Sodium EP Impurity A; 2,6- dimethylphenoxyacetic acid; Canagliflozin Open Ring Impurity; Doxifluridine Related compound A; Empagliflozin Open Ring Impurity; Linagliptin Des-Piperidine amine; methyl-2-amino-5-chlorobenzoate; Olanzapine Ring-opening Impurity; Zolpidem USP related compound C; 102-65-8 (Salt free); 34485_FLUKA; 34670_FLUKA; 34671_FLUKA; 34672_FLUKA; 34741_FLUKA; 34802_FLUKA; 34966_FLUKA; 34974_FLUKA; 65542_FLUKA; 65554_FLUKA; 82762_FLUKA; AFP-Picolin Methylamide Impurity; Aripiprazole Quinolinone Impurity; Bosentan USP Related Compound A; Bosentan USP Related Compound D; Bosentan USP Related Compound E; CHEBI:73312; CTK1H2203; Empagliflozin MonoAcetyl Impurity; HMDB01875; Megestrol Acetate EP Impurity H; Mometasone furoate EP impurity G; Mupirocin Calcium EP Impurity D; Regorafenib CTF-Aniline Impurity; (3R, 5R)-Pitavastatin Calcium; 1186416-86-3 unlabeled; Ciclopirox Olamine EP Impurity A; Ciclopirox Olamine EP Impurity B; hexanoyl-l-carnitine hydrochloride; Hydrochlorothiazide EP Impurity A; Hydrochlorothiazide EP Impurity B; Medroxyprogesterone EP Impurity F; Mometasone Furoate EP Impurity A; Mometasone Furoate EP Impurity C; Mometasone Furoate EP Impurity D; Mometasone Furoate EP Impurity E; Mometasone Furoate EP Impurity F; Mometasone Furoate EP Impurity H; N-Desmethyl Nefopam Hydrochloride; octanoyl-l-carnitine hydrochloride; Potassium Trichlorammine Platinate; 414719_FLUKA; 414816_FLUKA; ADSJRDYXKYXFKM-UHFFFAOYSA-N; Bupropion USP Related Compound C; Bupropion USP Related Compound E; Clindamycin 2-Phosphate Sulfoxide; Ethambutol related compound A USP; Fluvoxamine maleate Z & E Isomer; Ibuprofen USP Related Compound C; Letrozole USP Related Compound A; Meloxicam USP Related Compound A; MolPort-000-871-956; OXYMETHYLENE BRIDGING GROUP; rac-O-Benzyl N-Phenyl Formoterol; Sodium methyl Parahydroxy benzoate; 1458-01-1 (Free base); 24229_SIAL; 32213_SIAL; 34860_SIAL; 34885_SIAL; 34898_SIAL; 34940_SIAL; 65542_SIAL; Citalopram USP Related Compound E; KST-1A3746; Lidocaine Hydrochloride Impurity H; LTBB002976; Metoprolol USP Related Compound B; Prasugrel Impurity 9 Hydrochloride; Pregabalin conjugate PD0224377; Pregabalin conjugate PD0224378; Pregabalin conjugate PD0310806; Tranylcypromine Related Compound B; Zidovudine USP Related Compound B; Zolpidem USP Related Compound A; 3-Epi Empagliflozin (R)-Furanose; 65676-21-3 (free base); Cefpodoxime Proxetil EP Impurity A; Desmopressin Acetate EP Impurity B; Desmopressin Acetate EP Impurity C; Itraconazole Methoxy Amino Impurity; Itraconazole Methoxy Nitro Impurity; Levothyroxine Sodium EP Impurity J; Paroxetine Anhydrous EP Impurity I; Trans-4-methyl-cyclohexylisocyanate; Vildagliptin Amino Alcohol Impurity; 1-Methylbenzene-3,5-diacetonitrile; 154903_SIAL; 179337_SIAL; 179957_SIAL; 322415_SIAL; 439193_SIAL; 494437_SIAL; 632546_SIAL; 646377_SIAL; 650188_SIAL; 650609_SIAL; 662186_SIAL; 667390_SIAL; 676780_SIAL; Ademethionine 1,4-Butanedisulfonate; Cortisol 21-Sulfate Potassium Salt; CS-AQ-00162; CS-AQ-00168; CS-AQ-00170; CS-AQ-00174; CS-AQ-00181; CS-AQ-00182; CS-AQ-00190; CS-AQ-00192; CS-AQ-00193; CS-AQ-00194; CS-AQ-00195; CS-AQ-00200; CS-BM-00059; Darifenacin Cyclic Amide-Impurity E; NSC85232; Ondansetron USP Related Compound A; Pregabalin lactose conjugate mixture; Rabeprazole 2-Chloromethyl Impurity; Rabeprazole USP Related Compound E; Rabeprazole USP Related Compound F; S-AMINO BUTANAMIDE Hydrochloride; Temozolomide Aminoimidazole Impurity; 5-Chloroethyl-6-Chloro-2-Oxindole; Aripiprazole USP Related Compound G; Brinzolamide USP Related Compound B; Fosfomycin Trometamol EP Impurity A; Fosfomycin Trometamol EP Impurity C; Norethindrone Acetate EP Impurity B; rac-6-Methyl-4-phenyl-2-chromanol; Regorafenib Ethyl Carbamate Impurity; Solifenacin Succinate EP Impurity F; Solifenacin Succinate EP Impurity G; Solifenacin Succinate EP Impurity H; Tox21_111094; Tox21_202523; (S)-Empagliflozin Peracetyl Impurity; 4-Chloro Butyaldehyde diethyl Acetal; 8292AF; ANW-42510; AR-1A0519; Benzene, 1-(2-iodoethyl)-4-octyl; CB0177; Cefepime Hydrochloride EP Impurity G; Fluticasone Propionate EP Impurity D; InChI=1/CH4O/c1-2/h2H,1H; Levetiracetam USP Related Compound A; Levetiracetam USP Related Compound B; Lorcaserin Sulfate Triethylamine salt; NSC-85232; Pyridostigmine Bromide EP Impurity A; Pyridostigmine Bromide EP Impurity B; 3-Benzoyl-?-methylbenzeneacetonitrile; 4-Chlorobutyraldehyde sodium bisulfite; Amiloride Hydrochloride EP Impurity A; Lidocaine Hydrochloride EP Impurity H; Nicardipine Carboxylic acid Derivative; 1,3-di-(4-isobutyl phenyl)-butanone; 147762-58-1 (Salt Free); 501121-34-2 (Free Acid); 74853-74-0 (Salt); AKOS000269045; Cetirizine 4-Chlorobenzhydrol Impurity; (6R,7R); (R)-Rutheniumdiacetate-(DM-SEGPHOS); 1227380-90-6 (Free base); 4-Dimethylamino Butanal Diethyl Acetal; 6-Ethyl- 5-Fluoro-4(3H) pyrimidone; CS-G-00131; CS-I-00028; CS-I-00089; CS-J-00006; CS-M-00261; CS-M-02269; CS-M-04322; CS-M-06289; CS-M-06317; CS-M-08730; CS-M-24051; CS-M-32188; CS-M-40979; CS-M-42743; CS-M-43257; CS-M-44288; CS-M-44556; CS-M-45900; CS-M-53270; CS-M-55295; CS-M-55357; CS-M-56400; CS-M-56459; CS-M-56653; CS-M-56773; CS-M-56777; CS-M-57724; CS-M-57733; CS-O-00206; CS-O-00220; CS-O-00230; CS-O-00293; CS-O-00811; CS-O-00839; CS-O-00881; CS-O-00902; CS-O-01017; CS-O-01151; CS-O-01162; CS-O-01168; CS-O-01188; CS-O-01287; CS-O-01288; CS-O-01354; CS-O-01361; CS-O-01392; CS-O-01444; CS-O-01446; CS-O-01489; CS-O-01520; CS-O-01535; CS-O-01596; CS-O-01637; CS-O-01696; CS-O-01733; CS-O-01763; CS-O-01771; CS-O-01784; CS-O-01799; CS-O-01806; CS-O-01871; CS-O-01875; CS-O-01891; CS-O-01912; CS-O-01919; CS-O-01932; CS-O-01940; CS-O-01987; CS-O-01997; CS-O-02024; CS-O-02070; CS-O-02113; CS-O-02197; CS-O-02199; CS-O-02273; CS-O-02278; CS-O-02340; CS-O-02344; CS-O-02363; CS-O-02388; CS-O-03387; CS-O-03388; CS-O-03395; CS-O-03406; CS-O-03480; CS-O-03483; CS-O-03493; CS-O-03523; CS-O-03545; CS-O-03546; CS-O-03551; CS-O-03565; CS-O-03576; CS-O-03595; CS-O-03596; CS-O-03601; CS-O-03603; CS-O-03604; CS-O-03605; CS-O-03611; CS-O-03619; CS-O-03620; CS-O-03627; CS-O-03630; CS-O-03631; CS-O-03636; CS-O-03637; CS-O-03683; CS-O-03685; CS-O-04263; CS-O-04481; CS-O-04994; CS-O-05356; CS-O-05483; CS-O-05487; CS-O-05501; CS-O-05513; CS-O-05515; CS-O-05520; CS-O-05534; CS-O-05543; CS-O-05546; CS-O-05550; CS-O-05551; CS-O-05552; CS-O-05553; CS-O-05561; CS-O-05568; CS-O-05569; CS-O-05577; CS-O-05590; CS-O-05591; CS-O-05612; CS-O-05677; CS-O-05736; CS-O-05737; CS-O-05738; CS-O-05740; CS-O-05742; CS-O-05743; CS-O-05744; CS-O-05745; CS-O-05748; CS-O-05750; CS-O-05751; CS-O-05753; CS-O-05756; CS-O-05757; CS-O-05759; CS-O-05763; CS-O-05765; CS-O-05768; CS-O-05769; CS-O-05770; CS-O-05772; CS-O-05774; CS-O-05776; CS-O-05780; CS-O-05781; CS-O-05784; CS-O-05785; CS-O-05786; CS-O-05791; CS-O-05796; CS-O-05797; CS-O-05802; CS-O-05804; CS-O-05811; CS-O-05814; CS-O-05816; CS-O-05829; CS-O-05922; CS-O-05943; CS-O-05996; CS-O-06029; CS-O-06095; CS-O-06122; CS-O-06191; CS-O-06198; CS-O-06295; CS-O-06299; CS-O-06306; CS-O-06308; CS-O-06337; CS-O-06345; CS-O-06352; CS-O-06366; CS-O-06367; CS-O-07097; CS-O-07098; CS-O-07099; CS-O-07102; CS-O-07118; CS-O-07120; CS-O-07128; CS-O-07130; CS-O-07133; CS-O-07134; CS-O-07136; CS-O-07137; CS-O-07140; CS-O-07152; CS-O-07153; CS-O-07155; CS-O-07156; CS-O-07161; CS-O-07165; CS-O-07173; CS-O-07177; CS-O-07180; CS-O-07183; CS-O-07187; CS-O-07189; CS-O-07195; CS-O-07206; CS-O-07210; CS-O-07231; CS-O-07233; CS-O-07251; CS-O-07252; CS-O-07255; CS-O-07258; CS-O-07278; CS-O-07280; CS-O-07282; CS-O-07285; CS-O-07287; CS-O-07289; CS-O-07292; CS-O-07293; CS-O-07319; CS-O-07321; CS-O-07322; CS-O-07323; CS-O-07325; CS-O-07326; CS-O-07327; CS-O-07339; CS-O-07354; CS-O-07358; CS-O-07359; CS-O-07360; CS-O-07362; CS-O-07363; CS-O-07369; CS-O-07371; CS-O-07398; CS-O-07399; CS-O-07402; CS-O-07414; CS-O-07422; CS-O-07425; CS-O-07454; CS-O-07466; CS-O-07483; CS-O-07485; CS-O-07487; CS-O-07520; CS-O-07531; CS-O-07532; CS-O-07534; CS-O-07536; CS-O-07545; CS-O-07546; CS-O-07548; CS-O-07549; CS-O-07550; CS-O-07591; CS-O-07592; CS-O-07595; CS-O-07596; CS-O-07601; CS-O-07602; CS-O-07604; CS-O-07621; CS-O-07624; CS-O-07625; CS-O-07627; CS-O-07628; CS-O-07634; CS-O-07635; CS-O-07636; CS-O-07637; CS-O-07646; CS-O-07682; CS-O-07683; CS-O-07687; CS-O-07695; CS-O-07697; CS-O-07698; CS-O-07707; CS-O-07716; CS-O-07739; CS-O-07751; CS-O-07764; CS-O-07803; CS-O-07827; CS-O-07843; CS-O-07857; CS-O-07867; CS-O-07882; CS-O-07921; CS-O-07922; CS-O-07924; CS-O-07925; CS-O-07927; CS-O-07932; CS-O-07933; CS-O-07939; CS-O-07942; CS-O-07943; CS-O-07988; CS-O-08005; CS-O-08046; CS-O-08047; CS-O-08057; CS-O-08081; CS-O-08082; CS-O-08083; CS-O-08084; CS-O-08090; CS-O-08104; CS-O-08121; CS-O-08122; CS-O-08158; CS-O-08160; CS-O-08166; CS-O-08179; CS-O-08181; CS-O-08184; CS-O-08185; CS-O-08190; CS-O-08213; CS-O-08214; CS-O-08221; CS-O-08234; CS-O-08248; CS-O-08250; CS-O-08254; CS-O-08255; CS-O-08257; CS-O-08258; CS-O-08260; CS-O-08262; CS-O-08271; CS-O-08336; CS-O-08347; CS-O-08355; CS-O-08358; CS-O-08365; CS-O-08373; CS-O-08393; CS-O-08394; CS-O-08395; CS-O-08400; CS-O-08401; CS-O-08402; CS-O-08403; CS-O-08404; CS-O-08410; CS-O-08417; CS-O-08418; CS-O-08435; CS-O-08459; CS-O-08460; CS-O-10001; CS-O-10070; CS-O-10141; CS-O-10152; CS-O-10153; CS-O-10157; CS-O-10161; CS-O-10181; CS-O-10183; CS-O-10305; CS-O-10367; CS-O-10369; CS-O-10370; CS-O-10375; CS-O-10377; CS-O-10378; CS-O-10396; CS-O-10407; CS-O-10408; CS-O-10490; CS-O-10586; CS-O-10624; CS-O-10625; CS-O-10626; CS-O-10627; CS-O-10628; CS-O-10629; CS-O-10630; CS-O-10631; CS-O-10632; CS-O-10633; CS-O-10634; CS-O-10635; CS-O-10636; CS-O-10637; CS-O-10638; CS-O-10639; CS-O-10640; CS-O-10641; CS-O-10642; CS-O-10644; CS-O-10647; CS-O-10648; CS-O-10649; CS-O-10650; CS-O-10692; CS-O-10695; CS-O-10696; CS-O-10697; CS-O-10700; CS-O-10706; CS-O-10708; CS-O-10710; CS-O-10730; CS-O-10738; CS-O-10752; CS-O-10753; CS-O-10754; CS-O-10755; CS-O-10756; CS-O-10757; CS-O-10758; CS-O-10769; CS-O-10800; CS-O-10826; CS-O-10827; CS-O-10830; CS-O-10836; CS-O-10837; CS-O-10838; CS-O-10841; CS-O-10854; CS-O-10859; CS-O-10862; CS-O-10863; CS-O-10871; CS-O-10879; CS-O-10880; CS-O-10889; CS-O-10894; CS-O-10895; CS-O-10899; CS-O-10910; CS-O-10916; CS-O-10918; CS-O-10926; CS-O-10930; CS-O-10935; CS-O-10938; CS-O-10941; CS-O-10943; CS-O-10946; CS-O-10972; CS-O-10974; CS-O-10976; CS-O-10978; CS-O-10996; CS-O-10998; CS-O-10999; CS-O-11000; CS-O-11010; CS-O-11011; CS-O-11012; CS-O-11014; CS-O-11016; CS-O-11018; CS-O-11019; CS-O-11023; CS-O-11025; CS-O-11031; CS-O-11033; CS-O-11034; CS-O-11035; CS-O-11043; CS-O-11047; CS-O-11050; CS-O-11051; CS-O-11054; CS-O-11057; CS-O-11072; CS-O-11083; CS-O-11085; CS-O-11087; CS-O-11090; CS-O-11101; CS-O-11117; CS-O-11128; CS-O-11130; CS-O-11137; CS-O-11140; CS-O-11141; CS-O-11148; CS-O-11149; CS-O-11150; CS-O-11152; CS-O-11158; CS-O-11159; CS-O-11161; CS-O-11174; CS-O-11176; CS-O-11189; CS-O-11227; CS-O-11228; CS-O-11235; CS-O-11240; CS-O-11241; CS-O-11265; CS-O-11269; CS-O-11270; CS-O-11278; CS-O-11281; CS-O-11294; CS-O-11305; CS-O-11306; CS-O-11307; CS-O-11323; CS-O-11361; CS-O-11460; CS-O-11683; CS-O-11778; CS-O-11779; CS-O-11798; CS-O-11800; CS-O-11809; CS-O-11812; CS-O-11813; CS-O-11814; CS-O-11815; CS-O-11825; CS-O-11828; CS-O-11833; CS-O-11861; CS-O-11875; CS-O-11881; CS-O-11904; CS-O-11920; CS-O-11926; CS-O-11996; CS-O-12006; CS-O-12052; CS-O-12058; CS-O-12062; CS-O-12070; CS-O-12071; CS-O-12072; CS-O-12074; CS-O-12088; CS-O-12091; CS-O-12092; CS-O-12094; CS-O-12095; CS-O-12096; CS-O-12097; CS-O-12098; CS-O-13011; CS-O-13012; CS-O-13055; CS-O-13056; CS-O-13073; CS-O-13165; CS-O-13182; CS-O-13206; CS-O-13207; CS-O-13208; CS-O-13256; CS-O-13275; CS-O-13276; CS-O-13277; CS-O-13281; CS-O-13326; CS-O-13327; CS-O-13331; CS-O-13358; CS-O-13360; CS-O-13459; CS-O-13574; CS-O-13586; CS-O-13597; CS-O-13603; CS-O-13628; CS-O-13630; CS-O-13634; CS-O-13641; CS-O-13642; CS-O-13691; CS-O-13730; CS-O-13731; CS-O-13732; CS-O-13750; CS-O-13756; CS-O-13763; CS-O-13772; CS-O-13801; CS-O-13902; CS-O-13903; CS-O-13904; CS-O-13912; CS-O-13917; CS-O-13943; CS-O-14004; CS-O-14027; CS-O-14063; CS-O-14067; CS-O-14069; CS-O-14082; CS-O-14083; CS-O-14084; CS-O-14085; CS-O-14086; CS-O-14088; CS-O-14090; CS-O-14091; CS-O-14092; CS-O-14093; CS-O-14094; CS-O-14099; CS-O-14100; CS-O-14102; CS-O-14103; CS-O-14106; CS-O-14107; CS-O-14108; CS-O-14109; CS-O-14112; CS-O-14124; CS-O-14130; CS-O-14160; CS-O-14163; CS-O-14172; CS-O-14174; CS-O-14175; CS-O-14176; CS-O-14177; CS-O-14178; CS-O-14180; CS-O-14190; CS-O-14196; CS-O-14205; CS-O-14209; CS-O-14222; CS-O-14243; CS-O-14281; CS-O-14318; CS-O-14321; CS-O-14346; CS-O-14367; CS-O-14368; CS-O-14369; CS-O-14370; CS-O-14371; CS-O-14372; CS-O-14373; CS-O-14374; CS-O-14411; CS-O-14414; CS-O-14418; CS-O-14434; CS-O-14435; CS-O-14436; CS-O-14454; CS-O-14587; CS-O-14596; CS-O-14608; CS-O-14625; CS-O-14626; CS-O-14627; CS-O-14660; CS-O-14676; CS-O-14752; CS-O-14753; CS-O-14782; CS-O-14811; CS-O-14818; CS-O-14821; CS-O-14850; CS-O-14883; CS-O-14886; CS-O-14888; CS-O-14889; CS-O-14891; CS-O-14892; CS-O-14893; CS-O-14894; CS-O-14895; CS-O-14897; CS-O-14900; CS-O-14911; CS-O-14912; CS-O-14922; CS-O-14923; CS-O-14924; CS-O-14925; CS-O-14926; CS-O-14951; CS-O-15117; CS-O-15118; CS-O-15120; CS-O-15123; CS-O-15144; CS-O-15173; CS-O-15220; CS-O-15232; CS-O-15233; CS-O-15275; CS-O-15276; CS-O-15298; CS-O-15332; CS-O-15358; CS-O-15476; CS-O-20019; CS-O-20027; CS-O-20029; CS-O-20032; CS-O-20035; CS-O-20041; CS-O-20053; CS-O-20054; CS-O-20055; CS-O-20057; CS-O-20058; CS-O-20078; CS-O-20079; CS-O-20082; CS-O-20083; CS-O-20086; CS-O-20087; CS-O-20090; CS-O-20093; CS-O-20095; CS-O-20096; CS-O-20098; CS-O-30394; CS-O-30422; CS-O-30423; CS-O-30438; CS-O-30450; CS-O-30465; CS-O-30490; CS-O-30491; CS-O-30498; CS-O-30507; CS-O-30527; CS-O-30542; CS-O-30555; CS-O-30558; CS-O-30559; CS-O-30563; CS-O-30564; CS-O-30576; CS-O-30580; CS-O-30587; CS-O-30599; CS-O-30626; CS-O-30659; CS-O-30662; CS-O-30703; CS-O-30733; CS-O-30740; CS-O-30770; CS-O-30819; CS-O-30823; CS-O-30827; CS-O-30829; CS-O-30831; CS-O-30835; CS-O-30837; CS-O-30841; CS-O-30844; CS-O-30847; CS-O-30858; CS-O-30859; CS-O-30874; CS-O-30885; CS-O-30916; CS-O-30929; CS-O-30944; CS-O-30945; CS-O-31013; CS-O-31014; CS-O-31033; CS-O-31034; CS-O-31035; CS-O-31054; CS-O-31055; CS-O-31057; CS-O-31066; CS-O-31067; CS-O-31068; CS-O-31069; CS-O-31070; CS-O-31073; CS-O-31075; CS-O-31076; CS-O-31077; CS-O-31078; CS-O-31079; CS-O-31080; CS-O-31081; CS-O-31083; CS-O-31084; CS-O-31086; CS-O-31087; CS-O-31088; CS-O-31089; CS-O-31091; CS-O-31092; CS-O-31093; CS-O-31095; CS-O-31096; CS-O-31097; CS-O-31098; CS-O-31099; CS-O-31100; CS-O-31101; CS-O-31104; CS-O-31106; CS-O-31107; CS-O-31108; CS-O-31109; CS-O-31113; CS-O-31114; CS-O-31115; CS-O-31119; CS-O-31120; CS-O-31122; CS-O-31123; CS-O-31125; CS-O-31126; CS-O-31127; CS-O-31128; CS-O-31129; CS-O-31130; CS-O-31132; CS-O-31133; CS-O-31134; CS-O-31135; CS-O-31136; CS-O-31137; CS-O-31138; CS-O-31139; CS-O-31140; CS-O-31141; CS-O-31142; CS-O-31143; CS-O-31144; CS-O-31145; CS-O-31146; CS-O-31147; CS-O-31148; CS-O-31149; CS-O-31150; CS-O-31151; CS-O-31156; CS-O-31157; CS-O-31158; CS-O-31159; CS-O-31160; CS-O-31161; CS-O-31163; CS-O-31168; CS-O-31173; CS-O-31176; CS-O-31178; CS-O-31179; CS-O-31180; CS-O-31181; CS-O-31182; CS-O-31183; CS-O-31184; CS-O-31185; CS-O-31186; CS-O-31187; CS-O-31188; CS-O-31189; CS-O-31191; CS-O-31192; CS-O-31194; CS-O-31195; CS-O-31200; CS-O-31201; CS-O-31202; CS-O-31203; CS-O-31204; CS-O-31205; CS-O-31207; CS-O-31209; CS-O-31210; CS-O-31211; CS-O-31213; CS-O-31214; CS-O-31215; CS-O-31216; CS-O-31218; CS-O-31219; CS-O-31221; CS-O-31222; CS-O-31225; CS-O-31226; CS-O-31227; CS-O-31228; CS-O-31229; CS-O-31236; CS-O-31238; CS-O-31244; CS-O-31247; CS-O-31248; CS-O-31249; CS-O-31250; CS-O-31251; CS-O-31253; CS-O-31254; CS-O-31256; CS-O-31257; CS-O-31258; CS-O-31259; CS-O-31261; CS-O-31262; CS-O-31263; CS-O-31265; CS-O-31266; CS-O-31267; CS-O-31268; CS-O-31269; CS-O-31270; CS-O-31271; CS-O-31272; CS-O-31273; CS-O-31274; CS-O-31275; CS-O-31276; CS-O-31277; CS-O-31278; CS-O-31280; CS-O-31281; CS-O-31282; CS-O-31284; CS-O-31285; CS-O-31289; CS-O-31290; CS-O-31291; CS-O-31292; CS-O-31293; CS-O-31297; CS-O-31298; CS-O-31299; CS-O-31301; CS-O-31302; CS-O-31305; CS-O-31306; CS-O-31307; CS-O-31308; CS-O-31310; CS-O-31311; CS-O-31312; CS-O-31313; CS-O-31314; CS-O-31315; CS-O-31316; CS-O-31317; CS-O-31318; CS-O-31319; CS-O-31320; CS-O-31321; CS-O-31322; CS-O-31323; CS-O-31325; CS-O-31326; CS-O-31327; CS-O-31328; CS-O-31329; CS-O-31331; CS-O-31332; CS-O-31333; CS-O-31334; CS-O-31335; CS-O-31336; CS-O-31338; CS-O-31339; CS-O-31340; CS-O-31341; CS-O-31343; CS-O-31344; CS-O-31345; CS-O-31347; CS-O-31351; CS-O-31353; CS-O-31354; CS-O-31355; CS-O-31356; CS-O-31357; CS-O-31358; CS-O-31359; CS-O-31360; CS-O-31361; CS-O-31364; CS-O-31365; CS-O-31366; CS-O-31369; CS-O-31370; CS-O-31371; CS-O-31373; CS-O-31374; CS-O-31376; CS-O-31377; CS-O-31378; CS-O-31379; CS-O-31380; CS-O-31381; CS-O-31382; CS-O-31383; CS-O-31384; CS-O-31385; CS-O-31387; CS-O-31388; CS-O-31390; CS-O-31391; CS-O-31392; CS-O-31393; CS-O-31394; CS-O-31396; CS-O-31397; CS-O-31398; CS-O-31400; CS-O-31401; CS-O-31402; CS-O-31403; CS-O-31404; CS-O-31405; CS-O-31406; CS-O-31407; CS-O-31408; CS-O-31409; CS-O-31412; CS-O-31415; CS-O-31416; CS-O-31417; CS-O-31418; CS-O-31419; CS-O-31420; CS-O-31421; CS-O-31451; CS-O-31452; CS-O-31453; CS-O-31455; CS-O-31456; CS-O-31463; CS-O-31465; CS-O-31466; CS-O-31468; CS-O-31469; CS-O-31480; CS-O-31488; CS-O-31498; CS-O-31500; CS-O-31507; CS-O-31515; CS-O-31520; CS-O-31522; CS-O-31523; CS-O-31524; CS-O-31528; CS-O-31530; CS-O-31532; CS-O-31539; CS-O-31540; CS-O-31543; CS-O-31550; CS-O-31552; CS-O-31565; CS-O-31568; CS-O-31577; CS-O-31579; CS-O-31582; CS-O-31588; CS-O-31595; CS-O-31596; CS-O-31598; CS-O-31601; CS-O-31604; CS-O-31649; CS-O-31662; CS-O-31665; CS-O-31669; CS-O-31687; CS-O-31692; CS-O-31714; CS-O-31720; CS-O-31742; CS-O-31748; CS-O-31749; CS-O-31752; CS-O-31762; CS-O-31766; CS-O-31770; CS-O-31771; CS-O-31773; CS-O-31777; CS-O-31808; CS-O-31813; CS-O-31820; CS-O-31855; CS-O-31876; CS-O-31883; CS-O-31884; CS-O-31894; CS-O-31930; CS-O-31932; CS-O-31934; CS-O-31943; CS-O-31954; CS-O-31960; CS-O-31961; CS-O-31966; CS-O-31988; CS-O-32000; CS-O-32034; CS-O-32065; CS-O-32069; CS-O-32073; CS-O-32106; CS-O-32114; CS-O-32115; CS-O-32118; CS-O-32124; CS-O-32126; CS-O-32175; CS-O-32186; CS-O-32208; CS-O-32218; CS-O-32225; CS-O-32226; CS-O-32255; CS-O-32256; CS-O-32282; CS-O-32291; CS-O-32295; CS-O-32300; CS-O-32305; CS-O-32309; CS-O-32327; CS-O-32331; CS-O-32344; CS-O-32353; CS-O-32358; CS-O-32367; CS-O-32387; CS-O-32414; CS-O-32415; CS-O-32424; CS-P-00087; CS-P-00131; CS-P-00135; CS-P-00143; CS-P-00180; CS-P-00241; CS-P-00367; CS-P-00419; CS-T-00286; CS-T-00928; CS-T-02162; CS-T-02263; CS-T-02331; CS-T-03085; CS-T-03088; CS-T-03144; CS-T-03214; CS-T-03236; CS-T-03247; CS-T-03461; CS-T-03607; CS-T-03629; CS-T-03676; CS-T-03906; CS-T-04415; CS-T-05276; CS-T-05889; CS-T-06112; CS-T-06460; CS-T-06480; CS-T-07396; CS-T-07441; CS-T-08356; CS-T-08359; CS-T-09303; CS-T-09769; CS-T-10225; CS-T-10252; CS-T-11216; CS-T-11410; CS-T-11660; CS-T-11669; CS-T-11856; CS-T-11926; CS-T-12012; CS-T-12256; CS-T-12409; CS-T-12476; CS-T-12742; CS-T-12893; CS-T-13520; CS-T-13775; CS-T-13805; CS-T-13891; CS-T-14021; CS-T-14604; CS-T-14667; CS-T-14722; CS-T-14793; CS-T-14910; CS-T-15308; CS-T-15674; CS-T-15850; CS-T-15870; CS-T-16126; CS-T-16271; CS-T-16334; CS-T-16775; CS-T-16831; CS-T-17038; CS-T-18056; CS-T-18058; CS-T-18170; CS-T-18244; CS-T-18254; CS-T-18916; CS-T-19636; CS-T-19742; CS-T-19784; CS-T-19975; CS-T-20916; CS-T-20958; CS-T-21493; CS-T-21689; CS-T-21710; CS-T-21842; CS-T-22708; CS-T-22850; CS-T-23101; CS-T-23129; CS-T-23384; CS-T-23399; CS-T-23465; CS-T-23693; CS-T-23914; CS-T-24126; CS-T-24713; CS-T-26479; CS-T-26918; CS-T-27354; CS-T-27813; CS-T-28298; CS-T-28589; CS-T-28650; CS-T-29141; CS-T-29171; CS-T-29316; CS-T-29808; CS-T-30287; CS-T-30348; CS-T-30493; CS-T-30902; CS-T-30936; CS-T-31534; CS-T-31536; CS-T-32025; CS-T-32131; CS-T-32161; CS-T-32162; CS-T-32226; CS-T-32436; CS-T-32586; CS-T-32800; CS-T-32811; CS-T-33070; CS-T-33713; CS-T-34479; CS-T-34500; CS-T-34771; CS-T-34856; CS-T-34918; CS-T-35050; CS-T-35073; CS-T-35140; CS-T-35187; CS-T-35630; CS-T-37255; CS-T-37864; CS-T-38011; CS-T-38166; CS-T-38194; CS-T-38581; CS-T-38666; CS-T-39736; CS-T-40567; CS-T-41176; CS-T-41274; CS-T-41548; CS-T-41615; CS-T-42069; CS-T-42070; CS-T-42088; CS-T-42555; CS-T-42937; CS-T-43091; CS-T-43122; CS-T-43156; CS-T-44147; CS-T-44153; CS-T-44535; CS-T-44602; CS-T-45277; CS-T-45509; CS-T-45955; CS-T-46139; CS-T-46224; CS-T-46244; CS-T-46379; CS-T-46460; CS-T-46885; CS-T-47067; CS-T-47109; CS-T-47149; CS-T-47356; CS-T-47451; CS-T-47673; CS-T-47676; CS-T-47699; CS-T-47837; CS-T-47855; CS-T-47895; CS-T-48131; CS-T-48295; CS-T-48539; CS-T-48698; CS-T-48736; CS-T-48916; CS-T-49044; CS-T-49076; CS-T-49077; CS-T-49385; CS-T-49495; CS-T-49774; CS-T-49951; CS-T-49956; CS-T-50124; CS-T-50238; CS-T-50239; CS-T-50258; CS-T-50400; CS-T-50425; CS-T-50426; CS-T-50517; CS-T-50582; CS-T-50635; CS-T-50699; CS-T-50700; CS-T-50779; CS-T-50827; CS-T-50929; CS-T-51003; CS-T-51096; CS-T-51103; CS-T-51114; CS-T-51185; CS-T-51211; CS-T-51214; CS-T-51409; CS-T-51411; CS-T-51441; CS-T-51495; CS-T-51622; CS-T-51698; CS-T-51700; CS-T-51810; CS-T-51865; CS-T-51874; CS-T-51936; CS-T-52004; CS-T-52067; CS-T-52102; CS-T-52135; CS-T-52177; CS-T-52305; CS-T-52332; CS-T-52335; CS-T-52444; CS-T-52586; CS-T-52659; CS-T-52761; CS-T-52825; CS-T-52901; CS-T-53220; CS-T-53248; CS-T-53368; CS-T-53386; CS-T-53797; CS-T-53819; CS-T-53920; CS-T-54164; CS-T-54166; CS-T-54423; CS-T-54443; CS-T-54718; CS-T-54722; CS-T-54818; CS-T-54821; CS-T-54832; CS-T-54847; CS-T-54959; CS-T-55039; CS-T-55396; CS-T-55508; CS-T-56078; CS-T-56274; CS-T-56498; CS-T-56609; CS-T-56767; CS-T-56786; CS-T-57027; CS-T-57053; CS-T-57190; CS-T-57225; CS-T-57472; CS-T-57475; CS-T-57551; CS-T-57622; CS-T-57880; CS-T-57950; CS-T-57972; CS-T-58015; CS-T-58052; CS-T-58059; CS-T-58060; CS-T-58203; CS-T-58409; CS-T-58530; CS-T-58541; CS-T-58832; CS-T-58833; CS-T-58895; CS-T-58909; CS-T-58933; CS-T-58935; CS-T-58945; CS-T-59094; CS-T-59111; CS-T-59209; CS-T-59319; CS-T-59718; CS-T-59805; CS-T-59870; CS-T-59938; CS-T-59941; CS-T-60034; CS-T-60161; CS-T-60284; CS-T-60315; CS-T-60611; CS-T-60614; CS-T-60803; CS-T-61010; CS-T-61209; CS-T-61450; CS-T-61586; CS-T-61607; CS-T-61644; CS-T-61845; CS-T-61980; CS-T-61981; CS-T-62071; CS-T-62177; CS-T-62235; CS-T-62361; CS-T-62580; CS-T-62583; CS-T-62664; CS-T-62791; CS-W-00152; CS-W-00178; LS-1564; MCULE-1370061678; RL04579; Rosuvastatin Impurity E (lithium salt); Rosuvastatin Impurity J (Lithium salt); RTR-022695; Tetradecenoyl-L-carnitine Hydrochloride; UN 1230; (+)-N-Desmethyl Tramadol Hydrochloride; (-)-N-Desmethyl Tramadol Hydrochloride; (R)-Ondansetron Hydrochloride Dihydrate; 160488-53-9 (Salt); 202464-88-8 (Salt); 287714-41-4 (Acid); 3-Hydroxy-4-aminopyridine Hydrochloride; Cetirizine 4-Chlorobenzophenone Impurity; Empagliflozin Destetrahydrofuran Impurity; Hydroxyzine Hydrochloride EP Impurity B; m-Cresol-4-Sulfonic Acid Ammonium Salt; Pyridoxine Impurity A Hydrochloride salt; Trimetazidine Dihydrochloride Impurity I; Calcipotriol Active Metabolite MC-1080; Fexofenadine Hydrochloride EP Impurity C; Fexofenadine Hydrochloride EP Impurity E; N-2-propene-1yl-2-chloro-R-aminoindane; NCGC00260072-01; Regorafenib PmA Ethyl Carbamate Impurity; 1,2-O-isoppropylidene-?-D-Glucofuranose; 5-bromo-2-chloro-4-ethoxydiphenylmethane; 6-Acetamido-4-hydroxy-2-methyl quinoline; AN-41892; Darifenacin Pyrrolidine Impurity S-Isomer; N,N-Didesmethyl Venlafaxine Hydrochloride; OR034284; OR079735; OR242169; OR283105; OR325435; SC-46858; (R)-Sofosbuvir Pentafluorophenoxy Analogue; 3-(3,4-Dimethyl-piperidin-4-yl)-phenol; 3-Oxo-4-Androsten-17-?-Carboxylic Acid; 5-(3-bromophenyl)-4,6-dichloropyrimidine; Ethyl-4(2-phthalido) ethoxy aceto acetate; 1-Chloro-6, 6-dimethyl-2-heptene-4-yne; 2-(2-ethoxyphenoxy) ethyl Methanesulfonate; 6-Hydroxy-7-methoxy -3(1H)-quinazolinone; HYDRANAL-Water-in-methanol Standard 5.00; Methylphenidate Hydrochloride Erythro Isomer; TR-022695; (2-Isopropyl-4-(methylaminomethyl)thiazole); 1-(4-benzyloxyphenyl)-2-bromopropan-1-one; 2,5,6-triaminopyrimidin-4(1H)-one sulfate; 3,4-bis CTF- Carbomylamine PMA Regorafenib; 4-(pyrrolidino sulfonyl Methyl) Nitrobenzene; 5-Deschloro-5-(4-chlorophenyl) Vemurafenib; FT-0623465; FT-0628297; M0097; M0628; Methyl 3-Oxo-4-Androsten-17-?-Carboxylate; P-Nitrophenyl phosphate hexa hydrate disodium; Spectinomycin Dihydrochloride EP Impurity C; 1,2,3,9-Tetrahydro-9[H]-Carbazole-4-One; 2,2-Difluoro-2-deoxycytidine-3,5-dibenzoate; 4-(2-methylbenzamido)-2-methyl-benzoic acid; 4-Hydrazino Benzene Sulfonamide Hydrochloride; 6,7-Dimethoxy-2-(l-piperazinyl)-Quinazoline; 6-fluro-4-oxo-1benzopyran-2-carboxylic acid; m-cresol-4,6-disulphonic acid diammonium salt; N-methyl-1-naphthylmethyl amine Hydrochloride; 2-(7-Methoxynaphthalen-1-yl)ethanamine(N-1); 4-Cis-exo-2,3-Norbornanedicarboxylic anhydride; 4-methylbiphenyl-2-carboxylic acid methyl ester; 5-(1-piperazinyl)benzofuran-2-carboxylic acid; C00132; D02309; HYDRANAL(R)-Water-in-methanol Standard 5.00; N-Deschloroethyl-N-hydroxyethyl Cyclophosphamide; (3R)-4-Cyano-3-hydroxybutyric Acid Ethyl Ester; 1-(2,3-dichlorophenyl) piperazine hydrochloride; 2-Chloromethyl-4-Methoxy-3,5-dimethyl pyridine; 3,3-Diphenyl-oxiranecarboxylic Acid Methyl Ester; 5-Nitrobenzofuran-2-carboxylic acid ethyl esther; N-[(4-Nitrophenyl) methyl sulfonyl] pyrrolidine; N-ACETYL-4-(4-HYDROXYPHENYL)-PIPERAZINE; (1R)-3-(Methylamino)-1-(2-thienyl)-1-propanol; 300138X; N-Methacryloyl-4-Cyano-3-Trifluoromethyl Aniline; Pregabalin conjugate PD0310886 and PD0310887; 1-(3-chloropropyl)-1,3-dihydrobenzimidazol-2-one; 2-Bromo-6-methoxynaphthalene (Naproxen Impurity N); 2-Hydroxy methyl-4-Methoxy-3,5-Di-Methyl Pyridine; 3-Oxo-4-aza-5-?-androstane-17-?-carboxylic acid; 3B4-1055; 4-Methyl-5,7- dihydroxyisobenzofuran -1(3H)-one; Isopropyl N-[chloro(phenoxy)phosphoryl]-L-alaninate; N-(rho-Hydroxyphenylglycyl) amoxicillin Sodium salt; Pregabalin Conjugate PD0312237 and PD0312236; (N,N-didemethyl) 1-Hydroxy Sibutramine Hydrocholride; 1-[2-(4-Methoxy Phenyl) Ethyl]Piperidine-4-Ketoxime; 5-methyl-[ 1, 3, 4] -oxadiazole-2-carboxylic acid; 6-methyl-2-(4-methylphenyl)-imidazo[1,2-a]pyridine; Des [3-(1-Dimethylamino)ethyl] 3-Acetyl Rivastigmine; I14-12647; (2-(5-Chloro-2-methoxybenzamido)ethyl)benzenesulfamide; 2,4-difluoro-2-(1H-1,2,4-triazole-1yl)acetophenone; 5-(1-iperazinyl)benzofuran-2-carboxylic acid ethyl ester; Chloro-1,3-dimethylamino trimethinium hexafluorophosphate; N4-[(4-Fluorophenyl)methyl]-2-nitro-1,4-benzenediamine; (R)-ethyl 2 trifluoromethylsulphonyloxy-4-phenyl-butanonate; 2,3,4,6-tetrakis-o-trimethylsilyl-d-glucono-1,5-lactone; 2-[(2-Aminophenyl)amino]-5-methyl-3-thiophenecarbonitrile; 2-cyclopropyl-4-(4-fluorophenyl)-quinolyl-3-carboxaldehyde; 3-(3-(4-Fluorophenyl)-1-isopropyl-1H-indol-2yl)-propenal; 3-(4-chlorophenyl) glutaric Acid (Baclofenac Impurity C); 3-Dimethyl amino-1-(2-thienyl)-1-propanone hydrochloride; 4-[(1,4-Dihydro-4-oxo-2-pyrimidinyl) amino] benzonitrile; A(3/4)(3/4)<<; N-[4-[2-(propan-2-ylamino)acetyl]phenyl]methanesulfonamide; UNII-N4G9GAT76C component OKKJLVBELUTLKV-UHFFFAOYSA-N; (2R)-2-[(tert-butoxycarbonyl)amino]-3-methoxypropanoic acid; (4S)-2,5-Dioxo-4-oxazolidinepropanoic Acid Phenylmethyl Ester; 2-(4-(Benzyloxy phenyl)-2-(1-hydroxycyclohexyl)) acetonitrile; 2-mercapto-1,3-benzothiazolyl-(z)-2-trityloxyiminothio acetate; 4-((4-methylpiperazin-1-yl)methyl)benzoic acid.dihydrochloride; 7-(But-2-yn-1-yl)-3-methyl-1H-purine-2,6(3H,7H)-dione; 83881-54-3 (Hydrochloride) ;83881-53-2 (Free Base); N-[2-(2-Methoxy phenoxy) ethyl] benzyl amine / Hydrochloride; (2S,4R)-4-Hydroxy-1,2-pyrrolidinedicarboxylic Acid 1-Benzyl Ester; 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazole-1-yl)-1-ethanone; 1-[(4-hydrazinylphenyl)methyl]- 1H-1,2,4-Triazole hydrochloride; 1-[1-(4-Benzyloxy phenyl)-2-(dimethylamino) ethyl]-cyclohexanol; 2,4-Difluoro phenyl (4-Piperidinyl)Methanone Oxime Hydrochloride; 2-Chloro-1,3-bis (dimethylamine) trimethinium Hexafluorophosphate; 4-(pyrrolidino Sulfonyl Methyl) phenyl Hydrazine DiHydrochloride; 4-[-?-(5-Methylpyrazinyl-2-carboxamido)ethyl]benzene Sulfonamide; 4-Cyano-N-(2,3-Epoxy-2-MethylPropiopyl)-3-Trifluoromethyl Aniline; Hydrobromide (3-(dimethylamino)propyl)triphenylphosphonium bromide; N-[(2-Cyano[1,1-biphenyl]-4-yl)methyl]-L-valine methyl ester; R-(-)-2-(4-Methoxy-3-AminosulfonylPhenyl) -1-Methylethylamine; S-2-Benzothiazolyl-2-amino-?-(methoxyimino)-4-thiazolethiolacetate; (1S)-4,5-dimethoxy-1-(methylaminomethyl)-benzocyclobutane hydrochloride; (S)-Tetrahydro-?-(1-methylethyl)-2-oxo-1(2H)-pyrimidineacetic Acid; 1,2,3,4-Tetrahydro-4,6-dihydroxy-2-methyl-isoquinoline Hydrochloride; 1,2,3,4-Tetrahydro-4,8-dihydroxy-2-methyl-isoquinoline Hydrochloride; 1-[(2-Amino)-1-(4-MethoxyPhenyl)-Ethyl]-Cyclohexanol Hydrochloride; 4-{4-[(5S)-5-aminomethyl)-2-oxo-1,3-oxazolidin-3-yl}morpholin-3-one; 4-Fluoro-?-(2-methyl-1-oxopropyl)-?-oxo-N,-?-diphenyl-benzenebutanamide; Dibenz[b,e]oxepin-2-aceticacid, 6,11-dihydro-11-oxo-, methyl ester; Ethyl 2-(3-cyano-4-isobutoxyphenyl)- 4-methyl-5-thiazolecarboxylate; Ethyl-(3-R,S)-2-2-difluoro-3-(2,2-dimethyl-dioxalan-4-L)-propionate; platinum(2+) bis(4-methylbenzenesulfonate)-cyclohexane-1,2-diamine (1:1); tert -Butyl [(2R)-1 -(benzylamino)-3-methoxy-1 -oxopropan-2-yl]carbamate; (11?,16?)-11-hydroxy-2-methyl-5H-pregna-1,4-dieno(17,16-d)oxazole-3,20-dione; (3aR,4S,6R,6aS)-6-amino-2,2-dimethyltetrahydro-3aH-cyclopenta[d]dioxol-4-ol; (D-Erythro D-Threo)-2-Deoxy-2, 2-Difluoro Pentafuranose-1-Ulose-3, 5-Ditoluate; (R)-?-[[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]benzeneacetic Acid; (S,S,S)-2-Azabicyclo[3.3.0]octane-3-carboxylic Acid, Benzyl Ester, Hydrochloride; [2-((3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl) methylthio) -1H-benzo[d]imidazole; [E]-2-[3-(S)-[3-[2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]benzoate; 1-[(4-Methylquinazolin-2-yl)methyl)]-3-methyl-7-(2-butin-1-yl)-8- bromoxanthine; 3 4-[4-[(5S)-5-(Aminomethyl)-2-oxo-3-oxazolidinyl]phenyl]-3-morpholinone hydrochloride; 3-(2-Chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyridin[1,2-a]pyrimidine-4-one; 4-(4-Chloro-1-oxobutyl)-2,2-Dimethylphenyl acetic acid methyl ester (liquid); 4-[(2R)-2-(iodomethyl)-3-methylbutyl]-1-methoxy-2-(3-methoxypropoxy)benzene; 4-[2-[(3-Ethyl-4-methyl-2-oxo-3-pyrrolin-1-l) carboxamido]ethyl] benzene sulfonamide; 4-[4-(Dimethylamino)-1-(4-fluorophenyl)-1-hydroxy-1-butyl]-3-hydroxymethyl benzonitrile; Boceprevir Intermediate : tert-Butyl 4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl carbamate; N-[(1R)-1-(hydroxymethyl)-2-oxo-2-[(phenylmethyl)amino]ethyl]-phenylmethyl ester; N-[(1S)-3-Methyl-1-[[(2R)-2-Methyl-2-oxiranyl]carbonyl]butyl]-,1,1-diMethylethyl ester; RS-N,N- Dimethyl-3-(1-Naphthalenyloxy)-3-(2-thienyl)-1-propanamine oxalate; (1R,3R)-9H-pyrido[3,4-B]indole-3-carboxylic acid, 1,2,3,4-tetrahydro-1-(3,4-methylenedioxyphenyl), methyl ester, hydrochloride; (2R,3S/2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol (N-1 step); (2R,4R)-1-[(2S)-5-[[Imino(nitroamino)methyl]amino]-2-[[(3-methyl-8-quinolinyl)sulfonyl]amino]-1-oxopentyl]- 4-methyl-2-piperidinecarboxylic acidethyl ester; (6S)-5-Azaspiro[2.4]heptane-5,6-dicarboxylic acid 5-(1,1-dimethylethyl)ester Potassium salt; (6S)-6-[5-(7-Bromo-9,9-difluoro-9Hfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylic acid 1,1-dimethylethyl ester; (N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid.; [(1S,3S)-3-[[4-Methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1- [(2S,4S)-tetrahydro-4-isopropyl-5-oxo-furan-2-yl] pentyl]carbamic acid tert-butyl ester; 1-[[(6R,7R)-7-Amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-methylpyrrolidinium Chloride; 103063-66-7; 103121-85-3; 109518-50-5; 1146977-93-6; 1173023-83-0; 1175018-73-1; 118058-74-5; 118435-03-3; 1190308-01-0; 1199751-98-8; 1228573-90-7; 1231924-07-4; 124832-32-2; 1261364-86-6; 1283129-18-9; 1292905-33-9; 1305334-30-8; 1305334-31-9; 1335475-08-5; 1337482-17-3; 1346598-11-5; 1346601-52-2; 1347262-29-6; 1356190-17-4; 1370190-33-2; 1376614-99-1; 138564-61-1; 1388021-47-3; 1391080-40-2; 142706-18-1; 1446439-51-5; 1458609-07-8; 1458640-32-8; 1469910-70-0; 1469910-83-5; 148516-54-5; 148596-90-1; 152957-32-9; 154127-19-2; 1563176-59-9; 1589590-87-3; 1620758-32-8; 1620758-34-0; 170082-17-4; 1714147-50-8; 1796539-92-8; 1797009-12-1; 1797024-56-6; 1797983-04-0; 1797983-48-2; 1807632-95-6; 181931-30-6; 186521-88-0; 2,4-dihydro-4-(4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl)-2-(1-methyl propyl)-3H-1,2,4-triazole-3-one; 2-( 2-aminopropan-2-yl) -N-( 4-fluorobenzyl) -5-hydroxy-1-ethyl-6-oxo-1, 6-dihydropyrimidine-4-carboxamide; 2-[(1S,2S)-1-Ethyl-2-bezyloxypropyl]-2,4-dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one （N-2）; 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl- N-[(benzyloxy) carbonyl]-L-Valinate; 2-Mercaptobenzothiazolyl-(Z)-(2-aminothiazol-4-yl)-2-(tert-butoxycarbonyl)isopropoxyiminoacetate; 201530-79-2; 206976-29-6; 2116-22-5; 216581-01-0; 27220-35-5; 3-((2S,4S)-4-Mercaptopyrrolidine-2-carboxamido)benzoic acid hydrochloride ( Side chain for Ertapenem); 31269-33-7; 31716-01-5; 33841-03-1; 36801-25-9; 39672-75-8; 47363-37-1; 500288-66-4; 501665-88-9; 52049-70-4; 52514-63-3; 54841-71-3; 586408-08-4; 64817-23-8; 65274-43-3; 67358-54-7; 732228-02-3; 740780-79-4; 741705-70-4; 74886-59-2; 774517-20-3; 79517-31-0; 81103-14-2; 83881-09-8; 842138-75-4; 856307-27-2; 864070-43-9; 871838-58-3; 887769-34-8; 909277-72-1; 915095-99-7; 944450-49-1; 949141-22-4; 95062-18-3; 98510-30-6; benzyl 2-( 4-( 4-fluorobenzylcarbamoyl) -5-hydroxy-1-methyl-6-oxo-1, 6-dihydro pyrimidin-2-yl) propan-2-yl) propan-2-yl carbamate; Carbamic acid, N-[(1S,3S)-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methyl-1-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]pentyl]-, 1,1-dimethylethylester; Ethyl (2R,4R)-1-[2-amino-5-[[imino(nitroamino)methyl]amino]-1--oxopentyl]-4-methyl-2-piperidine carboxylate hydrochloride; Methyl 2-( 2-( benzyloxycarbonylamino) propan-2-yl) -5, 6-dihydroxypyrimidine-4-carboxyl ate; Methyl 2-( 2-( benzyloxycarbonylamino) propan-2-yl) -5-hydroxy-1-methyl-6-oxo-1, 6-dihyd ropyrimidine-4-carboxylate; N-(4- Amino -1- Benzyl -3- Hydroxy -5- Phenyl ? Pentyl )-3- Methyl -2- (2- Oxo- Tetrahydro- Pyrimidin-1-Yl)-Butyramide 5- Oxopyrrolidine-2- Carboxylic Acid; N-[[2-[[[4-(Aminoiminomethyl)phenyl]amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-(2-pyridinyl)-?-alanine ethyl ester hydrochloride; N-[2-(aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxido-4H-thieno-[2,3-b] thiopyran-4-yl]-,(4S-trans)-Acetamide; N-Methyl-N-((3R,4R)-4-Methylpiperidin-3-yl)-7H-pyrrolo[2,3-d] pyriMidin-4-amine Hydrochloride; OMB; OME; tert-butyl (3S,5S,6S,8S)-8-(3-amino-2,2-dimethyl-3-oxopropylcarbamoyl)-6-hydroxy-3-(4-methoxy-3-(3-methoxypropoxy)benzyl)-2,9-dimethyldecan-5-yl carbamate; Tert-butyl 2-(2-(2-amino-2-cyclohexylacetamido)-3,3-dimethylbutanoyl)-octahydrocyclopenta[c]pyrrole-1-carboxylate
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 30399
NWOutput = Link to NWChem Output (download)
Datafiles:
lumo-restricted.cube-2016-6-15-9:57:54 (download)
homo-restricted.cube-2016-6-15-9:57:54 (download)
mo_orbital_nwchemarrows-we24365.out-122225-2019-5-15-23:37:2 (download)
image_resset: api/image_reset/30399
Calculation performed by we13550
Numbers of cpus used for calculation = 1
Calculation walltime = 895.900000 seconds (0 days 0 hours 14 minutes 55 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 30399
iupac = methanol anion
mformula = C1H3O1
inchi = InChI=1S/CH3O/c1-2/h1H3
inchikey = GRVDJDISBSALJP-UHFFFAOYSA-N
esmiles = C[O] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
calculation_type = ovc
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge,mult = -1 1
energy = -115.009762 Hartrees
enthalpy correct.= 0.038960 Hartrees
entropy = 54.867 cal/mol-K
solvation energy = -81.137 kcal/mol solvation_type = COSMO
Sitkoff cavity dispersion = 1.653 kcal/mol
Honig cavity dispersion = 3.963 kcal/mol
ASA solvent accesible surface area = 158.503 Angstrom2
ASA solvent accesible volume = 145.217 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 5
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.32589
2 Stretch C1 H3 1.13761
3 Stretch C1 H4 1.13761
4 Stretch C1 H5 1.13761
5 Bend O2 C1 H3 115.88570
6 Bend O2 C1 H4 115.88539
7 Bend O2 C1 H5 115.88550
8 Bend H3 C1 H4 102.36305
9 Bend H3 C1 H5 102.36298
10 Bend H4 C1 H5 102.36285
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 30399
iupac = methanol anion
mformula = C1H3O1
InChI = InChI=1S/CH3O/c1-2/h1H3
smiles = C[O]
esmiles = C[O] theory{dft} xc{pbe0} basis{6-311++G(2d,2p)} solvation_type{COSMO} ^{-1}
theory = dft
xc = pbe0
basis = 6-311++G(2d,2p)
charge = -1
mult = 1
solvation_type = COSMO
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
---------- 14.94 eV
---- ----
----------
----------
--- -- ---
---- ----
----------
----------
---- ----
--- -- ---
---------- LUMO= 0.13 eV
HOMO= -5.79 eV ++++ ++++
++++++++++
++++ ++++
++++++++++
-25.86 eV ++++++++++
spin eig occ ---------------------------- restricted -25.86 2.00 restricted -16.98 2.00 restricted -11.10 2.00 restricted -11.10 2.00 restricted -10.37 2.00 restricted -5.79 2.00 restricted -5.79 2.00 restricted 0.13 0.00 restricted 1.04 0.00 restricted 1.18 0.00 restricted 1.18 0.00 restricted 2.78 0.00 restricted 2.79 0.00 restricted 3.53 0.00 restricted 4.26 0.00 restricted 5.25 0.00 restricted 5.25 0.00 restricted 6.28 0.00 restricted 6.28 0.00 restricted 6.87 0.00 restricted 7.05 0.00 restricted 10.07 0.00 restricted 12.12 0.00 restricted 12.12 0.00 restricted 14.94 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 15 Total number of negative frequencies = 0 Number of lowest frequencies = 0 (frequency threshold = 500 ) Exact dos norm = 9.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 9.00 0.00 9.00 50.00 9.00 0.00 9.00 100.00 9.00 0.00 9.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 22.032 kcal/mol ( 0.035110) vibrational contribution to enthalpy correction = 22.079 kcal/mol ( 0.035185) vibrational contribution to Entropy = 0.185 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.035185 kcal/mol ( 22.079 kcal/mol)
- model vibrational DOS enthalpy correction = 0.035185 kcal/mol ( 22.079 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.185 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.185 cal/mol-k)
- original gas Energy = -115.009762 (-72169.715 kcal/mol)
- original gas Enthalpy = -114.970802 (-72145.267 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -114.970802 (-72145.267 kcal/mol, delta= 0.000)
- model DOS gas Enthalpy = -114.970802 (-72145.267 kcal/mol, delta= 0.000)
- original gas Entropy = 0.000087 ( 54.867 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000087 ( 54.867 cal/mol-k,delta= 0.000)
- model DOS gas Entropy = 0.000087 ( 54.867 cal/mol-k,delta= 0.000)
- original gas Free Energy = -114.996871 (-72161.625 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -114.996871 (-72161.625 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -114.996871 (-72161.625 kcal/mol, delta= -0.000)
- original sol Free Energy = -115.126172 (-72242.763 kcal/mol)
- unadjusted DOS sol Free Energy = -115.126172 (-72242.763 kcal/mol)
- model DOS sol Free Energy = -115.126172 (-72242.763 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.035187 kcal/mol ( 22.080 kcal/mol)
- model vibrational DOS enthalpy correction = 0.035187 kcal/mol ( 22.080 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.189 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.189 cal/mol-k)
- original gas Energy = -115.009762 (-72169.715 kcal/mol)
- original gas Enthalpy = -114.970802 (-72145.267 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -114.970800 (-72145.266 kcal/mol, delta= 0.001)
- model DOS gas Enthalpy = -114.970800 (-72145.266 kcal/mol, delta= 0.001)
- original gas Entropy = 0.000087 ( 54.867 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000087 ( 54.871 cal/mol-k,delta= 0.004)
- model DOS gas Entropy = 0.000087 ( 54.871 cal/mol-k,delta= 0.004)
- original gas Free Energy = -114.996871 (-72161.625 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -114.996871 (-72161.626 kcal/mol, delta= -0.000)
- model DOS gas Free Energy = -114.996871 (-72161.626 kcal/mol, delta= -0.000)
- original sol Free Energy = -115.126172 (-72242.763 kcal/mol)
- unadjusted DOS sol Free Energy = -115.126172 (-72242.763 kcal/mol)
- model DOS sol Free Energy = -115.126172 (-72242.763 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.035191 kcal/mol ( 22.083 kcal/mol)
- model vibrational DOS enthalpy correction = 0.035191 kcal/mol ( 22.083 kcal/mol)
- vibrational DOS Entropy = 0.000000 ( 0.201 cal/mol-k)
- model vibrational DOS Entropy = 0.000000 ( 0.201 cal/mol-k)
- original gas Energy = -115.009762 (-72169.715 kcal/mol)
- original gas Enthalpy = -114.970802 (-72145.267 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -114.970796 (-72145.263 kcal/mol, delta= 0.004)
- model DOS gas Enthalpy = -114.970796 (-72145.263 kcal/mol, delta= 0.004)
- original gas Entropy = 0.000087 ( 54.867 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000087 ( 54.883 cal/mol-k,delta= 0.016)
- model DOS gas Entropy = 0.000087 ( 54.883 cal/mol-k,delta= 0.016)
- original gas Free Energy = -114.996871 (-72161.625 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -114.996873 (-72161.626 kcal/mol, delta= -0.001)
- model DOS gas Free Energy = -114.996873 (-72161.626 kcal/mol, delta= -0.001)
- original sol Free Energy = -115.126172 (-72242.763 kcal/mol)
- unadjusted DOS sol Free Energy = -115.126173 (-72242.764 kcal/mol)
- model DOS sol Free Energy = -115.126173 (-72242.764 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -0.000 0.134
2 -0.000 1.350
3 -0.000 0.115
4 0.000 1.354
5 0.000 1.430
6 0.000 0.158
7 1165.090 0.025
8 1165.150 0.024
9 1192.470 18.740
10 1421.540 2.753
11 1421.760 2.771
12 1467.690 6.240
13 2482.770 43.342
14 2483.560 43.340
15 2618.820 28.224
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = GRVDJDISBSALJP-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
20302 225.936 230.330 230.027 -170.928 59.099 AB + CD --> AD + BC "CO[C]1=C([N](=O)[O])C([CH](=[CH2]C1O)N(=O)=O)O ^{-2} + hydroxide ^{-1} --> OC1CC(N(=O)=O)C(C(=C1O)N(=O)=O)O + C[O] ^{-3}"
20301 225.936 230.330 230.027 -170.928 59.099 AB + CD --> AD + BC "CO[C]1=C([N](=O)[O])C([CH](=[CH2]C1O)N(=O)=O)O ^{-2} + hydroxide ^{-1} --> OC1CC(N(=O)=O)C(C(=C1O)N(=O)=O)O + C[O] ^{-3}"
20300 225.936 230.330 230.027 -170.928 59.099 AB + CD --> AD + BC "CO[C]1=C([N](=O)[O])C([CH](=[CH2]C1O)N(=O)=O)O ^{-2} + hydroxide ^{-1} --> OC1CC(N(=O)=O)C(C(=C1O)N(=O)=O)O + C[O] ^{-3}"
20299 225.936 230.330 230.027 -170.928 59.099 AB + CD --> AD + BC "CO[C]1=C([N](=O)[O])C([CH](=[CH2]C1O)N(=O)=O)O ^{-2} + hydroxide ^{-1} --> OC1CC(N(=O)=O)C(C(=C1O)N(=O)=O)O + C[O] ^{-3}"
20235 -14.948 -16.065 -17.604 14.136 -3.469 AB + C --> AC + B "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> C[O] ^{-1} xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x}"
20087 -15.572 -17.384 -19.243 17.017 -2.226 AB + CD --> AD + BC "COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] mult{2} + hydroxide ^{-1} --> O=C(NCC1=CC(=[C](=O)C=C1)O)CCCCC=CC(C)C mult{2} + C[O] ^{-1}"
20086 -15.572 -17.384 -19.243 17.017 -2.226 AB + CD --> AD + BC "COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] mult{2} + hydroxide ^{-1} --> O=C(NCC1=CC(=[C](=O)C=C1)O)CCCCC=CC(C)C mult{2} + C[O] ^{-1}"
20085 -15.572 -17.384 -19.243 17.017 -2.226 AB + CD --> AD + BC "COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] mult{2} + hydroxide ^{-1} --> O=C(NCC1=CC(=[C](=O)C=C1)O)CCCCC=CC(C)C mult{2} + C[O] ^{-1}"
20084 -15.572 -17.384 -19.243 17.017 -2.226 AB + CD --> AD + BC "COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1[O] mult{2} + hydroxide ^{-1} --> O=C(NCC1=CC(=[C](=O)C=C1)O)CCCCC=CC(C)C mult{2} + C[O] ^{-1}"
20078 -17.242 -18.598 -21.229 25.143 3.914 AB + CD --> AD + BC "COc1cc(CNC(=O)CCCCC=CC(C)C)c[c]c1O ^{-1} + hydroxide ^{-1} --> O=C(NCc1c[c]c(c(c1)O)O)CCCCC=CC(C)C ^{-1} + C[O] ^{-1}"
20077 -17.242 -18.598 -21.229 25.143 3.914 AB + CD --> AD + BC "COc1cc(CNC(=O)CCCCC=CC(C)C)c[c]c1O ^{-1} + hydroxide ^{-1} --> O=C(NCc1c[c]c(c(c1)O)O)CCCCC=CC(C)C ^{-1} + C[O] ^{-1}"
20076 -17.242 -18.598 -21.229 25.143 3.914 AB + CD --> AD + BC "COc1cc(CNC(=O)CCCCC=CC(C)C)c[c]c1O ^{-1} + hydroxide ^{-1} --> O=C(NCc1c[c]c(c(c1)O)O)CCCCC=CC(C)C ^{-1} + C[O] ^{-1}"
20075 -17.242 -18.598 -21.229 25.143 3.914 AB + CD --> AD + BC "COc1cc(CNC(=O)CCCCC=CC(C)C)c[c]c1O ^{-1} + hydroxide ^{-1} --> O=C(NCc1c[c]c(c(c1)O)O)CCCCC=CC(C)C ^{-1} + C[O] ^{-1}"
20069 -10.607 -11.621 -13.255 10.738 -2.517 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
20068 -10.607 -11.621 -13.255 10.738 -2.517 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
20067 -10.607 -11.621 -13.255 10.738 -2.517 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
20066 -10.607 -11.621 -13.255 10.738 -2.517 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
20038 -5.089 -6.382 -8.445 7.489 -0.956 AB + CD --> AD + BC "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
20037 -5.089 -6.382 -8.445 7.489 -0.956 AB + CD --> AD + BC "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
20036 -5.089 -6.382 -8.445 7.489 -0.956 AB + CD --> AD + BC "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
20035 -5.089 -6.382 -8.445 7.489 -0.956 AB + CD --> AD + BC "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
19422 113.859 109.687 97.420 -41.814 55.605 AB --> A + B "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} --> O=N(=O)C1=[C]C2OC2C(=C1)N(=O)=O mult{2} + C[O] ^{-1}"
19421 113.859 109.687 97.420 -41.814 55.605 AB --> A + B "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} --> O=N(=O)C1=[C]C2OC2C(=C1)N(=O)=O mult{2} + C[O] ^{-1}"
19243 129.402 130.181 129.485 -38.685 90.799 AB + CD --> AD + BC "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=C(O)C2C(C(=C1)N(=O)=O)O2 + C[O] ^{-2} mult{2}"
19242 129.402 130.181 129.485 -38.685 90.799 AB + CD --> AD + BC "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=C(O)C2C(C(=C1)N(=O)=O)O2 + C[O] ^{-2} mult{2}"
19241 129.402 130.181 129.485 -38.685 90.799 AB + CD --> AD + BC "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=C(O)C2C(C(=C1)N(=O)=O)O2 + C[O] ^{-2} mult{2}"
19240 129.402 130.181 129.485 -38.685 90.799 AB + CD --> AD + BC "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=C(O)C2C(C(=C1)N(=O)=O)O2 + C[O] ^{-2} mult{2}"
19239 186.629 177.908 162.625 -124.939 37.686 AB + CD --> AD + BC "COC1(O)[CH2]=[CH2]C(=C=C1N(=O)=O)N(=O)=O --> O=N(=O)[C]1CC[C](C(=[C]1)N(=[OH])=O)[O] ^{-1} + C[O] ^{1}"
19238 186.629 177.908 162.625 -124.939 37.686 AB + CD --> AD + BC "COC1(O)[CH2]=[CH2]C(=C=C1N(=O)=O)N(=O)=O --> O=N(=O)[C]1CC[C](C(=[C]1)N(=[OH])=O)[O] ^{-1} + C[O] ^{1}"
19237 186.629 177.908 162.625 -124.939 37.686 AB + CD --> AD + BC "COC1(O)[CH2]=[CH2]C(=C=C1N(=O)=O)N(=O)=O --> O=N(=O)[C]1CC[C](C(=[C]1)N(=[OH])=O)[O] ^{-1} + C[O] ^{1}"
19236 186.629 177.908 162.625 -124.939 37.686 AB + CD --> AD + BC "COC1(O)[CH2]=[CH2]C(=C=C1N(=O)=O)N(=O)=O --> O=N(=O)[C]1CC[C](C(=[C]1)N(=[OH])=O)[O] ^{-1} + C[O] ^{1}"
19220 225.727 216.133 201.643 -113.569 88.075 AB --> A + B "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O --> O=N(=O)C1=[CH]=C(C2C([C]1)O2)N(=O)=O ^{-1} + C[O] ^{1}"
19219 225.727 216.133 201.643 -113.569 88.075 AB --> A + B "COC1=C(C=C([C@@H]2[C@H]1O2)N(=O)=O)N(=O)=O --> O=N(=O)C1=[CH]=C(C2C([C]1)O2)N(=O)=O ^{-1} + C[O] ^{1}"
18630 140.966 133.966 120.112 -115.031 5.081 AB --> A + B "COC1(O)C=[C][C]([C]=C1N(=O)=O)N(=O)=O mult{2} --> O=N(=O)[C]1[C]=C[C](C(=[C]1)N(=O)=O)O ^{-1} mult{2} + C[O] ^{1}"
18629 140.966 133.966 120.112 -115.031 5.081 AB --> A + B "COC1(O)C=[C][C]([C]=C1N(=O)=O)N(=O)=O mult{2} --> O=N(=O)[C]1[C]=C[C](C(=[C]1)N(=O)=O)O ^{-1} mult{2} + C[O] ^{1}"
18285 -16.976 -18.628 -19.513 22.336 2.823 AB + CD --> AD + BC "COc1ccc(cc1N(=O)=O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
18284 -16.976 -18.628 -19.513 22.336 2.823 AB + CD --> AD + BC "COc1ccc(cc1N(=O)=O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
18283 -16.976 -18.628 -19.513 22.336 2.823 AB + CD --> AD + BC "COc1ccc(cc1N(=O)=O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
18282 -16.976 -18.628 -19.513 22.336 2.823 AB + CD --> AD + BC "COc1ccc(cc1N(=O)=O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
17259 -15.067 -16.789 -18.570 16.958 -1.612 AB + CD --> AD + BC "COc1ccc(cc1O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)O)O + C[O] ^{-1}"
17258 -15.067 -16.789 -18.570 16.958 -1.612 AB + CD --> AD + BC "COc1ccc(cc1O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)O)O + C[O] ^{-1}"
17257 -15.067 -16.789 -18.570 16.958 -1.612 AB + CD --> AD + BC "COc1ccc(cc1O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)O)O + C[O] ^{-1}"
17256 -15.067 -16.789 -18.570 16.958 -1.612 AB + CD --> AD + BC "COc1ccc(cc1O)S + [OH-] ^{-1} --> Sc1ccc(c(c1)O)O + C[O] ^{-1}"
17235 141.398 142.071 140.152 -35.006 105.146 AB + CD --> AD + BC "COC1=C[C@H]2O[C@]2(C=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=CC2(OC2C=C1O)N(=O)=O + C[O] ^{-2} mult{2}"
17234 141.398 142.071 140.152 -35.006 105.146 AB + CD --> AD + BC "COC1=C[C@H]2O[C@]2(C=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=CC2(OC2C=C1O)N(=O)=O + C[O] ^{-2} mult{2}"
17233 141.398 142.071 140.152 -35.006 105.146 AB + CD --> AD + BC "COC1=C[C@H]2O[C@]2(C=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=CC2(OC2C=C1O)N(=O)=O + C[O] ^{-2} mult{2}"
17232 141.398 142.071 140.152 -35.006 105.146 AB + CD --> AD + BC "COC1=C[C@H]2O[C@]2(C=C1N(=O)=O)N(=O)=O ^{-1} mult{2} + [OH-] ^{-1} --> O=N(=O)C1=CC2(OC2C=C1O)N(=O)=O + C[O] ^{-2} mult{2}"
14696 -17.182 -19.009 -20.977 17.555 -3.422 AB + CD --> AD + BC "COC1=[CH](O)C=C(C=C1N(=O)=O)S ^{-1} + hydroxide ^{-1} --> SC1=C[CH](=C(C(=C1)N(=O)=O)O)O ^{-1} + C[O] ^{-1}"
14695 -17.182 -19.009 -20.977 17.555 -3.422 AB + CD --> AD + BC "COC1=[CH](O)C=C(C=C1N(=O)=O)S ^{-1} + hydroxide ^{-1} --> SC1=C[CH](=C(C(=C1)N(=O)=O)O)O ^{-1} + C[O] ^{-1}"
14694 -17.182 -19.009 -20.977 17.555 -3.422 AB + CD --> AD + BC "COC1=[CH](O)C=C(C=C1N(=O)=O)S ^{-1} + hydroxide ^{-1} --> SC1=C[CH](=C(C(=C1)N(=O)=O)O)O ^{-1} + C[O] ^{-1}"
14693 -17.182 -19.009 -20.977 17.555 -3.422 AB + CD --> AD + BC "COC1=[CH](O)C=C(C=C1N(=O)=O)S ^{-1} + hydroxide ^{-1} --> SC1=C[CH](=C(C(=C1)N(=O)=O)O)O ^{-1} + C[O] ^{-1}"
14501 -1.933 -3.822 -6.133 8.842 2.709 AB + CD --> AD + BC "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> OC1=CC=C(C(=[CH]1O)N(=O)=O)O ^{-1} + C[O] ^{-1}"
14500 -1.933 -3.822 -6.133 8.842 2.709 AB + CD --> AD + BC "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> OC1=CC=C(C(=[CH]1O)N(=O)=O)O ^{-1} + C[O] ^{-1}"
14499 -1.933 -3.822 -6.133 8.842 2.709 AB + CD --> AD + BC "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> OC1=CC=C(C(=[CH]1O)N(=O)=O)O ^{-1} + C[O] ^{-1}"
14498 -1.933 -3.822 -6.133 8.842 2.709 AB + CD --> AD + BC "COC1=CC=C([CH](=C1N(=O)=O)O)O ^{-1} + [OH-] ^{-1} --> OC1=CC=C(C(=[CH]1O)N(=O)=O)O ^{-1} + C[O] ^{-1}"
14443 16.336 13.338 1.074 -40.692 -39.618 AB --> A + B "COC1=[CH](O)C=C(C=C1N(=O)=O)S ^{-1} --> O[CH]1=[C]C(=CC(=C1)S)N(=O)=O + C[O] ^{-1}"
14442 16.336 13.338 1.074 -40.692 -39.618 AB --> A + B "COC1=[CH](O)C=C(C=C1N(=O)=O)S ^{-1} --> O[CH]1=[C]C(=CC(=C1)S)N(=O)=O + C[O] ^{-1}"
12659 -6.886 -8.692 -10.886 14.359 3.474 AB + CD --> AD + BC "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
12658 -6.886 -8.692 -10.886 14.359 3.474 AB + CD --> AD + BC "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
12657 -6.886 -8.692 -10.886 14.359 3.474 AB + CD --> AD + BC "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
12656 -6.886 -8.692 -10.886 14.359 3.474 AB + CD --> AD + BC "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
12372 -17.974 -19.565 -20.600 20.886 0.286 AB + C --> AC + B "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> C[O] ^{-1} xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0}"
11631 -12.508 -13.835 -16.230 17.215 0.985 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
11630 -12.508 -13.835 -16.230 17.215 0.985 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
11629 -12.508 -13.835 -16.230 17.215 0.985 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
11628 -12.508 -13.835 -16.230 17.215 0.985 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
9669 -11.677 -13.533 -15.236 12.697 -2.538 AB + CD --> AD + BC "CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=[C]C=[C](=C(C1O)N(=O)=O)O + C[O] ^{-1}"
9668 -11.677 -13.533 -15.236 12.697 -2.538 AB + CD --> AD + BC "CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=[C]C=[C](=C(C1O)N(=O)=O)O + C[O] ^{-1}"
9667 -11.677 -13.533 -15.236 12.697 -2.538 AB + CD --> AD + BC "CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=[C]C=[C](=C(C1O)N(=O)=O)O + C[O] ^{-1}"
9666 -11.677 -13.533 -15.236 12.697 -2.538 AB + CD --> AD + BC "CO[C]1=[CH]=C=[C](C(C=1[N](=O)[O])O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)C1=[C]C=[C](=C(C1O)N(=O)=O)O + C[O] ^{-1}"
7327 -12.311 -13.575 -15.135 17.583 2.448 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)O ^{-1} + hydroxide ^{-1} --> Oc1c[c]c(c(c1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
7326 -12.311 -13.575 -15.135 17.583 2.448 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)O ^{-1} + hydroxide ^{-1} --> Oc1c[c]c(c(c1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
7325 -12.311 -13.575 -15.135 17.583 2.448 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)O ^{-1} + hydroxide ^{-1} --> Oc1c[c]c(c(c1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
7324 -12.311 -13.575 -15.135 17.583 2.448 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)O ^{-1} + hydroxide ^{-1} --> Oc1c[c]c(c(c1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
7022 41.856 37.466 28.722 -1.943 26.780 AB --> A + B "methyl hydroperoxide --> C[O] + [OH]"
6987 -5.775 -7.778 -9.845 13.957 4.112 AB + CD --> AD + BC "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
6986 -5.775 -7.778 -9.845 13.957 4.112 AB + CD --> AD + BC "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
6985 -5.775 -7.778 -9.845 13.957 4.112 AB + CD --> AD + BC "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
6984 -5.775 -7.778 -9.845 13.957 4.112 AB + CD --> AD + BC "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
6956 30.680 27.708 15.792 -29.409 -13.617 AB --> A + B "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> OC1=C[CH][C](C(=C1)N(=O)=O)O + C[O] ^{-1}"
6955 30.680 27.708 15.792 -29.409 -13.617 AB --> A + B "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> OC1=C[CH][C](C(=C1)N(=O)=O)O + C[O] ^{-1}"
6929 21.883 18.561 13.641 10.473 24.114 AB + CD --> AD + BC "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)O + C[O] ^{-1}"
6928 21.883 18.561 13.641 10.473 24.114 AB + CD --> AD + BC "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)O + C[O] ^{-1}"
6927 21.883 18.561 13.641 10.473 24.114 AB + CD --> AD + BC "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)O + C[O] ^{-1}"
6926 21.883 18.561 13.641 10.473 24.114 AB + CD --> AD + BC "COC1=[CH]=[CH2][CH](=[CH]=C1O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=C(C(=[CH]=[CH2]1)O)O + C[O] ^{-1}"
6904 -10.820 -12.544 -14.372 17.307 2.935 AB + CD --> AD + BC "COc1ccc(cc1O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)O)O + C[O] ^{-1}"
6903 -10.820 -12.544 -14.372 17.307 2.935 AB + CD --> AD + BC "COc1ccc(cc1O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)O)O + C[O] ^{-1}"
6902 -10.820 -12.544 -14.372 17.307 2.935 AB + CD --> AD + BC "COc1ccc(cc1O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)O)O + C[O] ^{-1}"
6901 -10.820 -12.544 -14.372 17.307 2.935 AB + CD --> AD + BC "COc1ccc(cc1O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)O)O + C[O] ^{-1}"
6788 -17.974 -19.565 -20.600 20.946 0.346 AB + C --> AC + B "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> C[O] ^{-1} xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0}"
6787 -19.417 -21.581 -22.351 21.912 -0.439 AB + C --> AC + B "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> C[O] ^{-1} xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe}"
6730 -10.607 -11.621 -13.255 16.588 3.333 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
6729 -10.607 -11.621 -13.255 16.588 3.333 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
6728 -10.607 -11.621 -13.255 16.588 3.333 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
6727 -10.607 -11.621 -13.255 16.588 3.333 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
6726 -12.508 -13.835 -16.230 17.275 1.045 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
6725 -12.508 -13.835 -16.230 17.275 1.045 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
6724 -12.508 -13.835 -16.230 17.275 1.045 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
6723 -12.508 -13.835 -16.230 17.275 1.045 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe0} + C[O] ^{-1} xc{pbe0}"
6722 -12.237 -13.968 -15.426 18.391 2.964 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe} + C[O] ^{-1} xc{pbe}"
6721 -12.237 -13.968 -15.426 18.391 2.964 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe} + C[O] ^{-1} xc{pbe}"
6720 -12.237 -13.968 -15.426 18.391 2.964 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe} + C[O] ^{-1} xc{pbe}"
6719 -12.237 -13.968 -15.426 18.391 2.964 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{pbe} + C[O] ^{-1} xc{pbe}"
6717 -44.450 -47.985 -60.493 49.855 -10.639 AB + CD --> AD + BC "COC1=[C]C=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1=[CH]=C=[C](=C(C=1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
6716 -44.450 -47.985 -60.493 49.855 -10.639 AB + CD --> AD + BC "COC1=[C]C=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1=[CH]=C=[C](=C(C=1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
6715 -44.450 -47.985 -60.493 49.855 -10.639 AB + CD --> AD + BC "COC1=[C]C=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1=[CH]=C=[C](=C(C=1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
6714 -44.450 -47.985 -60.493 49.855 -10.639 AB + CD --> AD + BC "COC1=[C]C=C([CH](=C1N(=O)=O)O)N(=O)=O ^{-2} --> O=N(=O)[C]1=[CH]=C=[C](=C(C=1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
6683 -5.090 -6.382 -8.445 13.339 4.893 AB + CD --> AD + BC "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
6682 -5.090 -6.382 -8.445 13.339 4.893 AB + CD --> AD + BC "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
6681 -5.090 -6.382 -8.445 13.339 4.893 AB + CD --> AD + BC "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
6680 -5.090 -6.382 -8.445 13.339 4.893 AB + CD --> AD + BC "DNAN-2-OH xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> O=N(=O)c1ccc(c(c1)O)O xc{m06-2x} + C[O] ^{-1} xc{m06-2x}"
6679 -6.886 -8.692 -10.886 14.419 3.534 AB + CD --> AD + BC "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
6678 -6.886 -8.692 -10.886 14.419 3.534 AB + CD --> AD + BC "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
6677 -6.886 -8.692 -10.886 14.419 3.534 AB + CD --> AD + BC "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
6676 -6.886 -8.692 -10.886 14.419 3.534 AB + CD --> AD + BC "DNAN-2-OH xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe0} + C[O] ^{-1} xc{pbe0}"
6675 -7.708 -9.931 -11.740 15.597 3.858 AB + CD --> AD + BC "DNAN-2-OH xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe} + C[O] ^{-1} xc{pbe}"
6674 -7.708 -9.931 -11.740 15.597 3.858 AB + CD --> AD + BC "DNAN-2-OH xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe} + C[O] ^{-1} xc{pbe}"
6673 -7.708 -9.931 -11.740 15.597 3.858 AB + CD --> AD + BC "DNAN-2-OH xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe} + C[O] ^{-1} xc{pbe}"
6672 -7.708 -9.931 -11.740 15.597 3.858 AB + CD --> AD + BC "DNAN-2-OH xc{pbe} + hydroxide ^{-1} xc{pbe} --> O=N(=O)c1ccc(c(c1)O)O xc{pbe} + C[O] ^{-1} xc{pbe}"
6645 -17.103 -18.848 -19.720 16.906 -2.814 AB + CD --> AD + BC "DNAN-6-OH- ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(O)C(=C([CH]1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
6644 -17.103 -18.848 -19.720 16.906 -2.814 AB + CD --> AD + BC "DNAN-6-OH- ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(O)C(=C([CH]1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
6643 -17.103 -18.848 -19.720 16.906 -2.814 AB + CD --> AD + BC "DNAN-6-OH- ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(O)C(=C([CH]1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
6642 -17.103 -18.848 -19.720 16.906 -2.814 AB + CD --> AD + BC "DNAN-6-OH- ^{-1} + hydroxide ^{-1} --> O=N(=O)C1=CC(O)C(=C([CH]1)N(=O)=O)O ^{-1} + C[O] ^{-1}"
6594 -7.827 -9.566 -10.998 12.987 1.989 AB + CD --> AD + BC "guaiacol + Hydroxide ^{-1} --> Oc1ccccc1O + C[O] ^{-1}"
6593 -7.827 -9.566 -10.998 12.987 1.989 AB + CD --> AD + BC "guaiacol + Hydroxide ^{-1} --> Oc1ccccc1O + C[O] ^{-1}"
6592 -7.827 -9.566 -10.998 12.987 1.989 AB + CD --> AD + BC "guaiacol + Hydroxide ^{-1} --> Oc1ccccc1O + C[O] ^{-1}"
6591 -7.827 -9.566 -10.998 12.987 1.989 AB + CD --> AD + BC "guaiacol + Hydroxide ^{-1} --> Oc1ccccc1O + C[O] ^{-1}"
6505 -11.212 -12.508 -14.048 16.816 2.769 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
6504 -11.212 -12.508 -14.048 16.816 2.769 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
6503 -11.212 -12.508 -14.048 16.816 2.769 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
6502 -11.212 -12.508 -14.048 16.816 2.769 AB + CD --> AD + BC "COc1[c]cc(cc1N(=O)=O)N(=O)=O ^{-1} xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1c[c]c(c(c1)N(=O)=O)O ^{-1} xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
6274 -16.507 -18.230 -19.446 19.728 0.282 AB + CD --> AD + BC "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
6273 -16.507 -18.230 -19.446 19.728 0.282 AB + CD --> AD + BC "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
6272 -16.507 -18.230 -19.446 19.728 0.282 AB + CD --> AD + BC "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
6271 -16.507 -18.230 -19.446 19.728 0.282 AB + CD --> AD + BC "COc1ccc(cc1N(=O)=O)O + hydroxide ^{-1} --> Oc1ccc(c(c1)N(=O)=O)O + C[O] ^{-1}"
5850 -5.775 -7.774 -9.841 13.946 4.106 AB + CD --> AD + BC "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
5849 -5.775 -7.774 -9.841 13.946 4.106 AB + CD --> AD + BC "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
5848 -5.775 -7.774 -9.841 13.946 4.106 AB + CD --> AD + BC "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
5847 -5.775 -7.774 -9.841 13.946 4.106 AB + CD --> AD + BC "DNAN-2-OH xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> O=N(=O)c1ccc(c(c1)O)O xc{b3lyp} + C[O] ^{-1} xc{b3lyp}"
5824 -14.948 -16.066 -17.605 19.986 2.381 AB + C --> AC + B "DNAN xc{m06-2x} + hydroxide ^{-1} xc{m06-2x} --> C[O] ^{-1} xc{m06-2x} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{m06-2x}"
5823 -16.423 -18.134 -18.974 20.201 1.227 AB + C --> AC + B "DNAN xc{b3lyp} + hydroxide ^{-1} xc{b3lyp} --> C[O] ^{-1} xc{b3lyp} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{b3lyp}"
5822 -17.974 -19.530 -20.653 22.915 2.263 AB + C --> AC + B "DNAN xc{pbe0} + hydroxide ^{-1} xc{pbe0} --> C[O] ^{-1} xc{pbe0} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe0}"
5821 -19.417 -21.579 -22.381 24.162 1.782 AB + C --> AC + B "DNAN xc{pbe} + hydroxide ^{-1} xc{pbe} --> C[O] ^{-1} xc{pbe} + O=N(=O)c1ccc(c(c1)N(=O)=O)O xc{pbe}"
5101 41.325 38.225 25.540 -35.891 -10.351 AB --> A + B "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> OC1=C[CH][C](C(=C1)N(=O)=O)O + C[O] ^{-1}"
5100 41.325 38.225 25.540 -35.891 -10.351 AB --> A + B "CO[C]1(=CC=C(C=C1N(=O)=O)O)O ^{-1} --> OC1=C[CH][C](C(=C1)N(=O)=O)O + C[O] ^{-1}"
5070 -5.386 -7.386 -10.115 14.277 4.162 AB + CD --> AD + BC "COC1=[CH]=[CH2][CH](=[CH]=C1N(=O)=O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=[N](=O)=O)C(=[CH]=[CH2]1)O + C[O] ^{-1}"
5069 -5.386 -7.386 -10.115 14.277 4.162 AB + CD --> AD + BC "COC1=[CH]=[CH2][CH](=[CH]=C1N(=O)=O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=[N](=O)=O)C(=[CH]=[CH2]1)O + C[O] ^{-1}"
5068 -5.386 -7.386 -10.115 14.277 4.162 AB + CD --> AD + BC "COC1=[CH]=[CH2][CH](=[CH]=C1N(=O)=O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=[N](=O)=O)C(=[CH]=[CH2]1)O + C[O] ^{-1}"
5067 -5.386 -7.386 -10.115 14.277 4.162 AB + CD --> AD + BC "COC1=[CH]=[CH2][CH](=[CH]=C1N(=O)=O)N(=O)=O + hydroxide ^{-1} --> O=N(=O)[CH]1=[CH]=[C](=[N](=O)=O)C(=[CH]=[CH2]1)O + C[O] ^{-1}"
2570 47.720 42.808 32.745 0.000 32.745 AB --> A + B "methyl hydroperoxide theory{pspw4} --> C[O] theory{pspw4} + [OH] theory{pspw4}"
2569 41.856 37.466 28.722 -2.003 26.720 AB --> A + B "methyl hydroperoxide --> C[O] + [OH]"
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KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.