Smiles To Iupac Name

48224 g/mol: IUPAC Name: 2-(benzoyloxy)-3,6-dipropylphenyl benzoate: SMILES String: CCCc2ccc(CCC)c(OC(=O)c1ccccc1)c2OC(=O)c3ccccc3. gChem gives your Google Spreadsheets four new formulas that accept as an argument a chemical name or Chemical Abstracts Service (CAS) Registry number: getInChI Return a standard InChI. Gold CAS: 16961-25-4 Molecular Formula: HAuCl 4 · 3 H 2 O MDL Number: MFCD00149904 Synonym: Gold(III) chloride trihydrate, Tetrachloroauric acid trihydrate, Hydrogren tetrachloroaurate(III), Tetrachloroauric(III) acid, Chloroauric acid trihydrate. String dari SMILES dapat diimpor oleh kebanyakan penyunting molekul untuk dikonversi kembali menjadi lukisan model dua. Converts IUPAC names to RDKit molecules. Also see Atmospheric Chemistry and Physics. •Convert between SDF, SMILES, InChI, PubChem CID and more. $$$$ Solving common problems in SDF databases Missing lines from header. Sign in or register to increase this limit up to 2 000 records. I was just wondering, is there any way to convert IUPAC or common molecular names to SMILES? I want to do this without having to manually convert every single one utilizing online systems. And even the compound name itself! Isoamyl alcohol. If searching on an InChI string, please enter the full identifier string, including the "InChI=" portion. Search chemical structures. Help Center | Learn more about our products and services. Text search: paste structures. Azithromycin is an azalide, derived from erythromycin, and a member of a subclass of macrolide antibiotics with bacteriocidal and bacteriostatic activities. An overview of our CNN is shown in Fig. Lidocaine is an Amide Local Anesthetic and Antiarrhythmic. that ChemDraw creates systematic names for any structure? The Struct-to-Name nomenclature tools by CambridgeSoft provide an easy, powerful way to convert between chemical. Available to purchase online at LGC Standards. You can click on any of the images of the. ACD/Name generates chemical names according to IUPAC and CAS Index rules, converts names back to structures, and can easily handle challenging areas of nomenclature, such as biological molecules, organometallics, and polymers. Name to Structure Conversion - IUPAC, common names, CAS RN ®. 171315854 g/mol IUPAC Traditional name methotrexate IUPAC name (2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid. Name: 2-Methylhexane; IUPAC name: 2-Methylhexane; Formula: C 7 H 16; Molecular weight: 100. From: Adrian Jasiński - 2013-06-11 09:06:50. 立教大学化学実験3 資料 smilesを中心とした分子モデリング smilesから原子たちの三次元座標を求めたり、原子の座標からsmilesを求めたり、smilesからiupac名、iupac名からsmilesへの変換、実験値がないときの妥当な分子構造の求め方について(smiles -> 3次元座標 -> am1 o…. Data Formats. IUPAC Name: 2-Bromobenzaldehyde CAS Number: 6630-33-7. The system is maintained by the National Center for Biotechnology Information (NCBI), a component of the National Library of Medicine, which is part of the United States National Institutes of Health (NIH). Acetonitrile (CH 3 CN), CAS 75-05-8, also known as methyl cyanide or cyanomethane, is the simplest organic nitrile. MetMask is meant to be downloaded and used locally because that way you can change the database to fit your own needs. This is to give consistency to the names. It references a local user customizable dictionary, a database or a. Environmental Fate - Ecotoxicology - Human Health - A to Z Index - Home. To name a coordination compound, no matter whether the complex ion is the For some metals, the Latin names are used in the complex anions e. Low Prices for ALL. Systematic names 1,2-dihydroxybenzene. For those not in the know, Adam Ant was an English pop star in the early 1980's famous for silly songs and strange make-up. for drawn structures in 10 languages and translates names to structures. But ChemDraw can also convert chemical structures into SMILES and InChI strings, to be pasted into Excel or any document. For more information about the substance, you may click one of the links below to take you to the relevant section:. Smiles to IUPAC names. To generate a SMILES string for a name contained in cell A4, click in any empty table cell and use this formula: =getSMILES(A4). Help Center | Learn more about our products and services. 1021/ci00057a005. Ex: CH 3 OCH 2 CH 3 is named methoxyethane. The first part of the name is the name of the metal element. How to proceed ? Enter an input value, for example a SMILES like "CCCC" Select the "Input format", for example "smi" Select an output format, for example "mol". AA BLOCKS 1-(2-hydroxyethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione(). Acetonitrile (CH 3 CN), CAS 75-05-8, also known as methyl cyanide or cyanomethane, is the simplest organic nitrile. They can also be used for filtering molecules and for simple manipulation of chemical data. so from their web services options you should be able to convert. Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID. [1] It can do this bi-directionally, generating the structure from any one of these names. ChemAxon Name <> Structure - IUPAC (& traditional) name to structure and structure to IUPAC name software. IUPAC names 1,2,3,4 can be generated for drawn structures in the sketcher. Converts IUPAC names to RDKit molecules. Names: MMB-FUBINACA FUB-MMB, AMB-FUBINACA, FUB-AMB, Methyl 2-(1-(4-fluorobenzyl)-1H-indazole-3-carboxamido)-3-methylbutanoate: IUPAC name:: methyl (1-(4-fluorobenzyl. On the back end it employs OpenChemLib to decode SMILES codes, the OPSIN library developed by Daniel Lowe, drug and natural product dictionaries. Chemical structure of 3-ethyl-2,2-dimethylpentane. ” The chain is numbered beginning with the carbon of the carboxyl group. The ChemDoodle Web Components library is a pure JavaScript chemical graphics and cheminformatics library derived from the ChemDoodle application and produced by iChemLabs. mol; Converting "test. The R&D Chemicals is a free service that allows to find a chemical by its molecular formula, IUPAC name, smiles, common name, CAS number, catalog number, substructure or physical characteristics as well as chemical suppliers. for its outstanding contribution towards the goals of the Chemical Weapons Convention. Enter a chemical name into the box and then click submit. 7, Marvin contains a IUPAC name generator. It is an alkane with five carbon atoms. ClassyFire is a web-based application for automated structural classification of chemical entities. Ex: CH 3 OCH 2 CH 3 is named methoxyethane. IUPAC Name: 2-Bromobenzaldehyde CAS Number: 6630-33-7. " Here are some examples: Al 2 O 3. This also works for SMILES if you just copy the code. Gold CAS: 16961-25-4 Molecular Formula: HAuCl 4 · 3 H 2 O MDL Number: MFCD00149904 Synonym: Gold(III) chloride trihydrate, Tetrachloroauric acid trihydrate, Hydrogren tetrachloroaurate(III), Tetrachloroauric(III) acid, Chloroauric acid trihydrate. Read more News; Our impact. RE: Where can I find IUPAC organic compound structure generator? I have names but I want to see structures. xls, then open your spreadsheet containing trivial names, IUPAC names, or CAS Numbers. So for example, if i have a chemical structure for aspirin, i can convert it to a SMILES string [O=C(Oc1ccccc1C(=O)O)C], and can generate a name like: "2-acetoxybenzoic acid"?. SMILES O=C (OCC)C. Formula C20H22N8O5 Average Molecular Weight 454. Start Saving Money Today! 2020. - We will never agree on the NPS name, the SMILES string or the IUPAC name, but we can always agree on the InChIKey - Duplicate NPS entries are welcome on HighResNPS. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules. Details of the project and the history of its progress are available from the project webpage. 020 487 70 70 - benelux. Usually, "pentane" represents all three isomers (n-pentane, isopentane and neopentane). It has a low aqueous solubility, is quite volatile and not expected to leach to groundwater. Guten Abend, für meine Facharbeit (die das Thema Histologie beinhaltet) suche ich den IUPAC-Namen von Kresylviolett. Each row should contain one record. Lidocaine is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. Retrieve calculated properties, fingerprints and descriptors. Information on patterns is provided in the section below. Related web sites. Glycerol was first obtained as a by-product of soap manufacture, through the saponification (hydrolysis in base) of fats. Cyclopentane's chemical formula is C 5 H. Read more News; Our impact. On the back end it employs OpenChemLib to decode SMILES codes, the OPSIN library developed by Daniel Lowe, drug and natural product dictionaries, the CACTUS online service provided by. The molecular receptive ranges of human TAS2R bitter taste receptors. From: Adrian Jasiński - 2013-06-11 09:06:50. Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID. Trouble shooting for. Corrected IUPAC name of 'biphenyle' to 'biphenyl'; the notes already said this had been done, but the name had not been updated. View our works. Convert between SDF, SMILES, InChI, PubChem CID and more. Search all gas-phase reactions, by species name, formula, Inchi and smiles. , and backed by a consortium of biotech clusters and leading trade associations in the life sciences industry and represents a practical way to accelerate partnerships to develop and deliver solutions against COVID-19. New column name The name of the new column, which will contain the calculation results. for drawn structures in 10 languages and translates names to structures. Names IUPAC name Daygloplast yellow GG Identifiers CAS Number 842-07-9 3D model (JSmol) Interactive image ChEBI CHEBI:30958 ChemSpider 10296256 ECHA InfoCard 100. iupacは、この会議を引き継いで設立され、最も重要な、歴史的な化学者の国際連携の1つとなった 。この時から、iupacは、公式な有機化合物命名法を発展、維持する責任を持つ公式機関となった 。iupacは、そのようなものとして1919年に設立された 。この初期. For example, the medicinal compound hydroxyurea (old British Approved Name) is now hydroxycarbamide. 0993797 g/mol. gChem gives your Google Spreadsheets four new formulas that accept as an argument a chemical name or Chemical Abstracts Service (CAS) Registry number: getInChI Return a standard InChI. Each row should contain one record. Yes, in this direction (structure to name) the Resolver is only a database lookup, in the other direction (name to structure), it first uses OPSIN (Daniel Lowe's library) which can resolve correct IUPAC names generically, if OPSIN "fails" it does a database lookup, too. But the files that get written are always empty. Stack Exchange network consists of 176 Q&A communities including Stack Overflow, the largest, most trusted online community for developers to learn, share their knowledge, and build their careers. また、1980年代(厳密な区切りとはしていない)以降に発表された有機化合物命名法に関する IUPAC勧告、暫定勧告等の改訂版も考慮に入れている。. , and backed by a consortium of biotech clusters and leading trade associations in the life sciences industry and represents a practical way to accelerate partnerships to develop and deliver solutions against COVID-19. Description 3-FMA. This Site Might Help You. Provide an IUPAC name for the structure shown. Environmental Fate - Ecotoxicology - Human Health - A to Z Index - Home. 2019 now- best prices online. Similarly, question marks, which can occur in InChI, need to be URL-escaped as %3F. Use open babel to convert most of the chemical formats. RDKit cant convert names to SMILES. IUPAC names are based on the structural properties of a compound, not its formula. The second part is the name of the nonmetal element, with the suffix "-ide. PubChem is a database of chemical molecules and their activities against biological assays. Properties. About 25 kg (60 pounds) of glycerol… metabolism: Fate of glycerol. Search all gas-phase reactions, by species name, formula, Inchi and smiles. Name to structure conversion from command line. There is only one alkyl group attached to the nitrogen atom, so the amine is primary. To generate a SMILES string for a name contained in cell A4, click in any empty table cell and use this formula: =getSMILES(A4). Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID. Information on patterns is provided in the section below. Depiction courtesy of the Indigo Toolkit. View our works. Unlike most existing chemical nomenclatures such as CIP and IUPAC, these rules are also designed to allow rigorous partial specification of chirality. Biochemists have developed several systems of nomenclature, which are actually useful (Overview here [qmul. 29, 2015): Corrected SMILES strings (and other files) for nitro-containing compounds mobley_3802803 and mobley_9741965. Usually, "pentane" represents all three isomers (n-pentane, isopentane and neopentane). You may also SUBMIT your own data!. The second part is the name of the nonmetal element, with the suffix "-ide. IUPAC names are based on the structural properties of a compound, not its formula. It can generate IUPAC name from structure, but > batch mode seems to be inavailable. Please note that this search will only find species which have structures in the database. If you want to save the IUPAC name into a file name. In Data Import Step 2, you can now provide prefixes to prepend to, for example, every molecule name in the file. The SMILES prefix *Nc1ccccc1 is called 'anilino' by the OpenEye and IUPAC name styles, but 'phenylamino' by the Systematic name style. 4393 g/mol Monoisotopic Weight 454. IUPAC-Name chemische Formel; Bleizucker: Blei(II)-acetat: Pb(CH 3 COO) 2: Brechweinstein Kaliumantimonyltartrat: K[C 4 H 2 O 6 Sb(OH) 2] · 1/2 H 2 O Essigsaure Tonerde: Aluminiumdiacetat: Al(CH 3 COO) 2 OH Grünspan Kupfer(II)-acetat: basisches Kupferacetat Meerwein-Salz (unpräzise) Trimethyloxoniumtetrafluoroborat: Rochellesalz: Kalium-Natrium-Tartrat: KNaC 4 H 4 O 6: Seignettesalz. Warning: The database currently used for name searches contains only a subset of commonly used names. This page lets you easily convert compound names, IUPAC names, SMILES codes and CAS numbers into chemical structures. HELP! Converting from Smiles to IUPAC. Stars This entity has been manually annotated by the ChEBI Team. Jump to: navigation, search. The ChemDoodle Web Components library is a pure JavaScript chemical graphics and cheminformatics library derived from the ChemDoodle application and produced by iChemLabs. We believe that it is very useful for organic chemists when using Mnova software. Standard accounts can make 1000 calls per month. A submitted file has precedence, so delete any entry below if you want to submit a new SMILES string. Fisher Scientific - Scheepsbouwersweg 1b - Postbus 4 - 1120 AA Landsmeer - Tel. It is a second-generation 4-hydroxycoumarin derivative and vitamin K antagonist, often called a "super- warfarin " for its added potency and tendency to accumulate in the liver of the poisoned organism. After downloading ChemCell, extract the archive, double-click on the file chemcell. This is very helpful when the file contains a numerical vendor id, and you want to add a prefix that clarifies the source of that numerical id, thereby making it unique (e. What is admetSAR. AA BLOCKS 1-(2-hydroxyethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione(). Chemical names can be distinguished into different classes: to deal with complex structures, different methods of nomenclature are used, e. You can also use OPSIN with CDK to generate > molecule images from IUPAC name. Start Using the APIs. Updated 2019-07-13: JSON format now has keys for status and warnings. PubChem is a database of chemical molecules and their activities against biological assays. SMILES, merupakan singkatan bahasa Inggris dari simplified molecular-input line-entry system ("sistem entri-baris input-molekuler yang disederhanakan), yaitu suatu spesifikasi dalam bentuk notasi baris untuk menggambarkan struktur spesies kimia menggunakan string ASCII pendek. ” The chain is numbered beginning with the carbon of the carboxyl group. EPA Registry Name: Benzenemethanol,. [email protected] References: Weininger, D. On the other hand, the substitute which occurs in all compounds can be seen in these tables. The SMILES prefix *Nc1ccccc1 is called 'anilino' by the OpenEye and IUPAC name styles, but 'phenylamino' by the Systematic name style. Resource Comment [1] Meyerhof W, Batram C, Kuhn C, Brockhoff A, Chudoba E, et al. If you have found OPSIN useful in your work citing our paper would be very much appreciated. Each row should contain one record. Information on patterns is provided in the section below. The name is generated in large font above the sketcher as you doodle. Über PubChem habe ich schon einen „Vorschlag“ erhalten, da ich aber jede andere chemische Struktur mit einem „deutschen“ IUPAC-Namen versehen habe, würde ich folgenden IUPAC-Namen gerne auch in deutsch haben, bin mir aber nicht sicher, was ein englischer Begriff ist. In general, the base part of t. •Retrieve calculated properties, fingerprints and descriptors. xlsでは以下のような出力がされており、正しく変換できています。 ちなみに数千個レベルの化合物のリストを変換する場合は、処理の関係で数十分程度かかりました。. Also see Atmospheric Chemistry and Physics. ChemDoodle Web Components allow the wielder to present publication quality 2D and 3D graphics and animations for chemical structures, reactions and spectra. You can click on any of the images of the. Environmental Fate - Ecotoxicology - Human Health - A to Z Index - Home. ChemicalData["name"] gives a structure diagram for the chemical with the specified name. IUPAC Name: 2-Bromobenzaldehyde CAS Number: 6630-33-7. It offers a unique solution for pharma and biotech companies by providing molecular modeling tools and the highest quality purchasable compound database. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules. The R&D Chemicals is a free service that allows to find a chemical by its molecular formula, IUPAC name, smiles, common name, CAS number, catalog number, substructure or physical characteristics as well as chemical suppliers. so from their web services options you should be able to convert. IUPAC name Diaminomethanal. Azithromycin reversibly binds to the 50S ribosomal subunit of the 70S ribosome of sensitive microorganisms, thereby inhibiting the translocation step of protein synthesis, wherein a newly synthesized peptidyl tRNA molecule moves from the. •Get IUPAC systematic names, trade names and all known synonyms for a given Com-pound. xls, then open your spreadsheet containing trivial names, IUPAC names, or CAS Numbers. smi | xargs. You can click on any of the images of the. x unit X-radiation X-ray escape peak X-ray fluorescence X-ray fluorescence analysis X-ray intensity X-ray level X-ray photoelectron spectroscopy X-ray satellite X-ray spectroscopy xanthates xanthene dyes xanthic acids xanthophylls xenobiotic xenobiotics xenon lamp xerogel XPS xylylenes ξ- (xi-) YAG Yang photocyclization yard year yield Y in. Smithium Iodo Lanthanium Einsteinide "SmILEs" There's a mile between the two. •Convert between SDF, SMILES, InChI, PubChem CID and more. Name Search Help (Back to search) Rules for names and patterns. Produced mainly as a byproduct of manufacturing acrylonitrile, acetonitrile is a colorless liquid with an ether-like odor. By using this system, it is possible to give a systematic name to an organic compound just by looking at its structure and it is also possible to write the structure of organic compound by following the. for drawn structures in 10 languages and translates names to structures. CAS number [57-13-6] SMILES NC(=O)N. Basic principles. Use Ctrl F shortcut key to find the field name. I have a list of of names of molecules, some of them rather free-form (e. These names are listed within the discussion of naming alkanes. Usually, "pentane" represents all three isomers (n-pentane, isopentane and neopentane). The SMILES isomer specification rules allow chirality to be completely specified for any structure, if it is known. Description 3-FMA. As used at chemicalize. Read more News; Our impact. In general, the base part of t. Depiction courtesy of the Indigo Toolkit. ChemicalData["name"] gives a structure diagram for the chemical with the specified name. Chloroform, or trichloromethane, is an organic compoond wi formula C H Cl 3. Research projects. One-click to generate the IUPAC name for any molecular structure included in your Mnova document. 3D structure images are random low. ChemAxon Name <> Structure – IUPAC (& traditional) name to structure and structure to IUPAC name software. 1) I have tried to open the. ASTM Method D3710 Quantitative Calibration Standard online at LGC Standards. Asked in Organic Chemistry , All India Engineering Entrance Examination AIEEE What is the IUPAC name of cresol ?. References: Weininger, D. This chemoinformatics solution in Microsoft Office products enables scientists to manage and analyze chemical structures and their data in Microsoft Excel, PowerPoint, Word, and Outlook. I would like to convert these names into SMILES strings. Run structure-based searches against Chemicalize's continuously growing database of patents and journals. String dari SMILES dapat diimpor oleh kebanyakan penyunting molekul untuk dikonversi kembali menjadi lukisan model dua. From Avery to Zephyr, Nameberry is the complete guide to thousands of amazing baby names. IUPAC names 1,2,3,4 can be generated for drawn structures in the sketcher. How to proceed ? Enter an input value, for example a SMILES like "CCCC" Select the "Input format", for example "smi" Select an output format, for example "mol". Glycerol is also referred to as glycerine or glycerin. OPSIN , an open parser for IPUAC name. Most nontrivial chemical formulae will have numerous possible structural isomers -- for instance, C 5 H 12 is the formula for n -pentane, methylbutane, and 2,2-dimethylpropane. Internet discounts!. Gold CAS: 16961-25-4 Molecular Formula: HAuCl 4 · 3 H 2 O MDL Number: MFCD00149904 Synonym: Gold(III) chloride trihydrate, Tetrachloroauric acid trihydrate, Hydrogren tetrachloroaurate(III), Tetrachloroauric(III) acid, Chloroauric acid trihydrate. The common name is often more commonly used. If you have a functional protein, you have other nomenclatures at hand, for example the IEC classification [qmul. This is rather useful if there are obscure common names that cannot be found in our naming dictionary, or if corporate compound IDs have to be converted into chemical structures. (CAS, a division of the American Chemical Society, is the authoritative source for a CAS RN®. The highest quality reference standards for industrial analysis and testing. Information on patterns is provided in the section below. Description 3-FMA. Trade names Aspirin. A comparison table for IUPAC naming against two of our competitors is provided below. Urea is also known as carbamide, especially in the recommended International Nonproprietary Names (rINN) in use in Europe. ChEBI Name triethylamine: ChEBI ID CHEBI:35026: Definition A tertiary amine that is ammonia in which each hydrogen atom is substituted by an ethyl group. g "Thiolated L-alanine"). resolve('Aspirin','smiles') you can loop on list of names and using pandas or XlsxWriter a python libraries to transform those data to excel. smi" SMILES file which also contains the name of the structures:. Note: Triple bonds in SMILES strings represented by '#' have to be URL-escaped as '%23' (e. By using this system, it is possible to give a systematic name to an organic compound just by looking at its structure and it is also possible to write the structure of organic compound by following the. 1849 g/mol; Monoisotopic weight: 130. Name: CAS # 30379-87-4 : EINECS/ELINCS # Chemical/IUPAC Name: Iron, Tris(2 … fe2o3 chemical name iupac - beltconveyers. This is very helpful when the file contains a numerical vendor id, and you want to add a prefix that clarifies the source of that numerical id, thereby making it unique (e. ChemDoodle 2D contains thousands of chemistry features, helping you produce the highest quality graphics and saving you hours of work. This is to give consistency to the names. From: Adrian Jasiński - 2013-06-11 09:06:50. One of Ruby's strengths is the speed with which it enables disparate pieces of code to be glued together - even if they're written in different programming languages. This website provides kinetic and photochemical data evaluated by the IUPAC Task Group on Atmospheric Chemical Kinetic Data Evaluation. •Convert between SDF, SMILES, InChI, PubChem CID and more. 1) I have tried to open the. Trade names Aspirin. obabel and babel - Convert, Filter and Manipulate Chemical Data¶. The molecular receptive ranges of human TAS2R bitter taste receptors. 12345 to ASN-12345). IUPAC Name: (1S,6R)-3,7,7-Trimethylbicyclo[4. Structure SMILES IUPAC name Name MW Plate description CAS Catalog number Concentration Solvent Plate part number CCCCCC\C=C/CCCCCCCC(O)=O (9Z)-hexadec-9-enoic acid. Viewed 1k times 3. And CAS numbers. x unit X-radiation X-ray escape peak X-ray fluorescence X-ray fluorescence analysis X-ray intensity X-ray level X-ray photoelectron spectroscopy X-ray satellite X-ray spectroscopy xanthates xanthene dyes xanthic acids xanthophylls xenobiotic xenobiotics xenon lamp xerogel XPS xylylenes ξ- (xi-) YAG Yang photocyclization yard year yield Y in. Welcome to Dentista Medical specialty concerned with the care of acutely ill hospitalized patients. To name a coordination compound, no matter whether the complex ion is the For some metals, the Latin names are used in the complex anions e. Warning: The database currently used for name searches contains only a subset of commonly used names. org; ACD/Name - Generates IUPAC, INDEX (CAS), InChi, Smiles, etc. IUPAC name generator Since version 4. また、1980年代(厳密な区切りとはしていない)以降に発表された有機化合物命名法に関する IUPAC勧告、暫定勧告等の改訂版も考慮に入れている。. Asked in Organic Chemistry , All India Engineering Entrance Examination AIEEE What is the IUPAC name of cresol ?. Eller, Molecules, 11:915-928, 2006. The IUPAC names and structure of 5,5-dimethylthiohydantoin derivatives and are listed in Table 1 and Table 2. name - chemical name for the structure; iupac_name - IUPAC Name; cas - CAS Registry Number. Methane is a greenhouse gas 23 times more effective than carbon dioxide. It is also known as glycerol or by the IUPAC name propan-1,2,3-triol (SMILES OCC(O)CO). ChemDraw converts structures into systematic names and also converts IUPAC, InChI, and SMILES strings into structures, either one molecule at a time, or in batch mode. for some drugs) might not be recognized. Thanks for contributing an answer to Chemistry Stack Exchange! Please be sure to answer the question. The numbering of the parent alkane. It can convert > IUPAC name to structure but not vice versa. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules. This molecule always brings a smile to the lips of undergrads when they first hear its name, especially in the UK. tadalafil iupac name - Get Brand and Generic Cialis and other pills for sale. This website provides kinetic and photochemical data evaluated by the IUPAC Task Group on Atmospheric Chemical Kinetic Data Evaluation. It is a colourless, sweet-smellin, dense liquid that is produced on a lairge scale as a precursor tae PTFE. It is an aa a precursor tae various refrigerants ,. ThermoML version 4. IUPAC Name: (1R,2S)-2-Amino-1-phenyl-1-propanol CAS Number: 492-41-1. In Data Import Step 2, you can now provide prefixes to prepend to, for example, every molecule name in the file. getSynonyms Return up to ten alternate names. Glycerol is also referred to as glycerine or glycerin. Name: CAS # 30379-87-4 : EINECS/ELINCS # Chemical/IUPAC Name: Iron, Tris(2 … fe2o3 chemical name iupac - beltconveyers. Please note that this search will only find species which have structures in the database. Similarly, question marks, which can occur in InChI, need to be URL-escaped as %3F. Purpose This module enables to compute the IUPAC names of any compound. The snapshot below shows a molecule taken from the IUPAC specification, with its name computed by Marvin. By using this system, it is possible to give a systematic name to an organic compound just by looking at its structure and it is also possible to write the structure of organic compound by following the. Structure SMILES IUPAC name Name MW Plate description CAS Catalog number Concentration Solvent Plate part number CCCCCC\C=C/CCCCCCCC(O)=O (9Z)-hexadec-9-enoic acid. Searches are not case sensitive. Mnova IUPAC Name product was released since Mnova v. MarvinView is an advanced chemical viewer for single and multiple 2D/3D chemical structures, queries, reactions and their associated data. smiles and. For example, the medicinal compound hydroxyurea (old British Approved Name) is now hydroxycarbamide. [email protected] A; Active ingredient; Adverse effect. net What is the IUPAC name for the compound Fe2O3 according to. name -o test. org ACD/Name - Generates IUPAC, INDEX (CAS), InChi, Smiles, etc. Also mass and formula are not applicable (not meaningful) to reactions, only to the individual molecules. Applications include the study of biomolecule:ligand complexes, free energy calculations, structure-based drug design and refinement of x-ray crystal complexes. Registry numbers 7732-18-5. name file containing this compound in marvinview and saving it as. ClassyFire is a web-based application for automated structural classification of chemical entities. Updated 2019-07-13: JSON format now has keys for status and warnings. , supplier's ID, IUPAC name or Inchi key; SMILES, Inchi. ASTM Method D3710 Quantitative Calibration Standard online at LGC Standards. See it's properties and synonyms. Registry numbers 7732-18-5. The output structure identifier type can be one of the following: stdinchi - Standard InChI; stdinchikey - Standard InChIKey; smiles - SMILES of the structure; ficts - NCI/CADD FICTS Identifier; ficus - NCI/CADD FICuS Identifier; uuuuu - NCI/CADD uuuuu. In a ceremony held in The Hague on Monday 25 November 2019, Prof Christopher Brett, IUPAC Vice President, received the 2019 OPCW-The Hague Award on behalf of the Union and its volunteers. It is also known as glycerol or by the IUPAC name propan-1,2,3-triol (SMILES OCC(O)CO). InChl InChI=1/CH4/h1H4. Both PubChem and ChemSpider have all three (and more) in their record structures (name, synonyms, IUPACs SMILES and InChIs). Learn how to name ethers, a carbon chain bonded to an oxygen that is bonded to another carbon chain. This is a pity, because if it formed ring or cage structures, previously we might have ended up with unununium onions. Compounds begin with three lines - name, program information, and a comment. CAS, MFCD No. Adamantane actually gets its name from the Greek adamas meaning 'indestructible', since it's the chemical building block of diamond. It is a second-generation 4-hydroxycoumarin derivative and vitamin K antagonist, often called a "super- warfarin " for its added potency and tendency to accumulate in the liver of the poisoned organism. with molconvert or babel. that ChemDraw creates systematic names for any structure? The Struct-to-Name nomenclature tools by CambridgeSoft provide an easy, powerful way to convert between chemical. Glycerol is also referred to as glycerine or glycerin. Mnova IUPAC Name is a product designed to generate IUPAC names for your structure. Blank space is ignored in search strings. InChl InChI=1/CH4/h1H4. To generate a SMILES string for a name contained in cell A4, click in any empty table cell and use this formula: =getSMILES(A4). The Royal Society of Chemistry web services are now out of the preview period. getSMILES Return a SMILES string. View our works. com is the online drug discovery platform. SMILES TXT file SDF PDB MOL (only single structure generated) Use Kekule or Aromatic SMILES representation (choose "Aromatic" for closer approximation to Daylight USMILES) SD, PDB or MOL files should contain 2D 3D coordinates: Please choose this field if you want to translate your own files. MarvinView is an advanced chemical viewer for single and multiple 2D/3D chemical structures, queries, reactions and their associated data. 立教大学化学実験3 資料 smilesを中心とした分子モデリング smilesから原子たちの三次元座標を求めたり、原子の座標からsmilesを求めたり、smilesからiupac名、iupac名からsmilesへの変換、実験値がないときの妥当な分子構造の求め方について(smiles -> 3次元座標 -> am1 o…. Chemical structure of 3-ethyl-2,2-dimethylpentane. 1 decade ago. 立教大学化学実験3 資料 smilesを中心とした分子モデリング smilesから原子たちの三次元座標を求めたり、原子の座標からsmilesを求めたり、smilesからiupac名、iupac名からsmilesへの変換、実験値がないときの妥当な分子構造の求め方について(smiles -> 3次元座標 -> am1 o…. Lidocaine is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. The physiologic effect of lidocaine is by means of Local Anesthesia. Similarly, question marks, which can occur in InChI, need to be URL-escaped as %3F. 71 , 1327-1330 (1999). Ethanol is used in the laboratory as a common solvent for various chemical reactions. First, each of those organizations has changed their recommendations over. •Get IUPAC systematic names, trade names and all known synonyms for a given Com-pound. Information on patterns is provided in the section below. Definition, An iron-sulfur cluster is a unit comprising two or more iron IUPAC Name. for some drugs) might not be recognized. [1] It can do this bi-directionally, generating the structure from any one of these names. A group of three carbon atoms (a propyl group) is attached to the NH 2 group through an end carbon atom, so the name is propylamine. CAS number [57-13-6] SMILES NC(=O)N. There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12. 24 Molecular Formula: C10H16 Additional Metadata. Please give it a try and let us know if you encounter any issues. Generate 2D and 3D coordinates. What is the longest name for a compound using the IUPAC methodology and what is it commonly known as? What is the longest name for a compound using the IUPAC methodology and what is it commonly known as? Login to reply the answers Post; Anonymous. Generate Chemical Names from Structure with ACD/Name. How to convert SMILES to IUPAC name: bash-3. IUPAC, A Guide to IUPAC Nomenclature of Organic Compounds, Recommendations 1993. More details » Get Price. The second part is the name of the nonmetal element, with the suffix "-ide. Lidocaine is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. from FDA Pharm Classes. Manacozeb is a commonly used fungicide approved for use in the EU and in manny other countries. Search by names and identifiers. Your Health is Our Top Priority with Comprehensive, Affordable medical. During this time, you may not be able to log into ChemSpider. Available to purchase online at LGC Standards. Please note that this search will only find species which have structures in the database. Its systematic name is propane-1,2,3-triol. About the nodes. Acetonitrile (CH 3 CN), CAS 75-05-8, also known as methyl cyanide or cyanomethane, is the simplest organic nitrile. また、1980年代(厳密な区切りとはしていない)以降に発表された有機化合物命名法に関する IUPAC勧告、暫定勧告等の改訂版も考慮に入れている。. If searching on an InChI string, please enter the full identifier string, including the "InChI=" portion. We believe that it is very useful for organic chemists when using Mnova software. name Another approach to the stereochemical information of a chemical structure is via the SMILES string obtained e. Also available as batch tool and for Pipeline Pilot. MetMask is meant to be downloaded and used locally because that way you can change the database to fit your own needs. In the IUPAC, the other two isomers is 2-methyl butane and 2,2-dimethyl propane. 7, Marvin contains a IUPAC name generator. 立教大学化学実験3 資料 smilesを中心とした分子モデリング smilesから原子たちの三次元座標を求めたり、原子の座標からsmilesを求めたり、smilesからiupac名、iupac名からsmilesへの変換、実験値がないときの妥当な分子構造の求め方について(smiles -> 3次元座標 -> am1 o…. Provide details and share your research! But avoid … Asking for help, clarification, or responding to other answers. ASTM Method D2887 Calibration Solution online at LGC Standards. If you have IUPAC names or similar, it will convert the list into structures with the option "from any text". You may also SUBMIT your own data!. The InChI with its associated InChIKey was developed as a non-proprietary international standard to represent chemical structures and has just celebrated its tenth anniversary. mol -o name. After downloading ChemCell, extract the archive, double-click on the file chemcell. IUPAC name structure import. The "Traditional Name" or the "Preferred IUPAC Name" name can be found after drawing a structure, then click 'Insert' and 'IUPAC Name' NCI/CADD Chemical Identifier Resolver Converts structures into identifiers or identifiers (InChI and Smiles) into structures or other identifiers (e. During this time, you may not be able to log into ChemSpider. Glycerol is also referred to as glycerine or glycerin. Environmental Fate - Ecotoxicology - Human Health - A to Z Index - Home. Provide an IUPAC name for the structure shown. 0993797 g/mol. But of course it is nice to try it out first so below you can query the database that is distributed with the latest version of MetMask. The SMILES C#C is called 'acetylene' by the OpenEye and IUPAC name styles, but 'ethyne' by the Systematic name style. In this section, we describe a new convolutional neural network (CNN) based on the SMILES notation of compounds. Please note that this search will only find species which have structures in the database. Start Saving Money Today! 2020. On the back end it employs OpenChemLib to decode SMILES codes, the OPSIN library developed by Daniel Lowe, drug and natural product dictionaries. "Front Matter". Help Center | Learn more about our products and services. OPSIN , an open parser for IPUAC name. Warning: The database currently used for name searches contains only a subset of commonly used names. Again with IUPAC name July 8, 2007 superbeton Leave a comment Go to comments In one of quite crowded mailing list of computational chemistry related subject, one of the topics talked about the software to give a name to the specific molecule following IUPAC rules. In chemical nomenclature, the IUPAC nomenclature of organic chemistry is a method of organic chemical compounds as recommended by the International Union of Pure and Applied Chemistry (IUPAC). This page lets you easily convert compound names, IUPAC names, SMILES codes and CAS numbers into chemical structures. What is the longest name for a compound using the IUPAC methodology and what is it commonly known as?. 7, Marvin contains a IUPAC name generator. Active 7 months ago. Properties. Mnova IUPAC Name product was released since Mnova v. Aflatoxin B1 is considered the most toxic and is produced by both Aspergillus flavus and Aspergillus parasiticus. References: Weininger, D. All installers on this side include the Liberica OpenJRE 8_232 from BellSoft. Input Ports. , Chemspace Cat No. What is IUPAC naming? In order to give compounds a name, certain rules must be followed. The nomenclature used most frequently worldwide is the one created and developed by the International Union of Pure and Applied Chemistry (IUPAC). It can generate IUPAC name from structure, but > batch mode seems to be inavailable. com is the online drug discovery platform. Get The Lowest Prices With Free Home Delivery. Then, you can export a combined file (. Trade names Aspirin. Ethanol is used in the laboratory as a common solvent for various chemical reactions. The SMILES isomer specification rules allow chirality to be completely specified for any structure, if it is known. Identifiers. Urea is also known as carbamide, especially in the recommended International Nonproprietary Names (rINN) in use in Europe. Various types of chemical names can be converted to structures with converting technology, including: IUPAC names, systematic names, common names, drug commercial names, and CAS Registry Numbers ® via a public web service. This works for most compounds, and works best with IUPAC names - common names (e. OPSIN , an open parser for IPUAC name. smiles and. This is to give consistency to the names. Compounds begin with three. Search Hits Limit: Single/Multi-component. Systematic (IUPAC) name 2-[(1R,6R)-6-isopropenyl-3-methylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol Clinical data AHFS/Drugs. CACTVS SMILES Translator. IUPAC name (RS)-1-(3-fluorophenyl)-N-methylpropan-2-amine CAS Number 1182818-14-9 PubChem CID 58216164 ChemSpider 27050449 Chemical and physical data Formula C10H14FN. Start a search in the PubChem search by entering a chemical name, molecular formula, CAS RN, SMILES, or InChI identifier. g "Thiolated L-alanine"). name - chemical name for the structure; iupac_name - IUPAC Name; cas - CAS Registry Number. SMILES, a chemical language and information system. Please give it a try and let us know if you encounter any issues. for its outstanding contribution towards the goals of the Chemical Weapons Convention. Chemical names can be distinguished into different classes: to deal with complex structures, different methods of nomenclature are used, e. 2$ cat my_SMILES. A chemical nomenclature is a set of rules to generate systematic names for chemical compounds. Your Health is Our Top Priority with Comprehensive, Affordable medical. The IUPAC International Chemical Identifier (InChI TM) is a non-proprietary identifier for chemical substances that can be used in printed and electronic data sources thus enabling easier linking of diverse data compilations. As well as use in text-mining, it can be used to provide autocomplete functionality and spell-correction. Motivation: Chemical compounds like small signal molecules or other biological active chemical substances are an important entity class in life science publications and patents. Buy AlSi12 - dics (50 mm diameter x 30 mm height) reference standards from European Reference Materials (ERM). Thanks for contributing an answer to Chemistry Stack Exchange! Please be sure to answer the question. Help Center | Learn more about our products and services. Related web sites. Search chemical structures. The "Name" feature will name geometric isomers of alkenes using the E,Z system. Name electroplating of an iron spoon by silver. This Site Might Help You. Unlike most existing chemical nomenclatures such as CIP and IUPAC, these rules are also designed to allow rigorous partial specification of chirality. mol -o name. If searching on an InChI string, please enter the full identifier string, including the "InChI=" portion. Name electroplating of an iron spoon by silver. Methane is a greenhouse gas 23 times more effective than carbon dioxide. The output structure identifier type can be one of the following: stdinchi - Standard InChI; stdinchikey - Standard InChIKey; smiles - SMILES of the structure; ficts - NCI/CADD FICTS Identifier; ficus - NCI/CADD FICuS Identifier; uuuuu - NCI/CADD uuuuu. Bifunctional aryloxyphosphoramidate prodrugs of 2′- C -Me-uridine. /convert_SMILES_to_IUPAC. com International Drug Names Legal status Not Ranked (US) Schedule II (Can) (THC - Schedule/Level I; THC and CBD two main chemicals in cannabis) Pharmacokinetic data Bioavailability 13-19% (oral),[1] 11-45% (mean 31%. Iupac name for fe Products. IUPAC names and CAS RNs). with molconvert or babel. And even the compound name itself! Isoamyl alcohol. The IUPAC names and structure of 5,5-dimethylthiohydantoin derivatives and are listed in Table 1 and Table 2. Select the ^Best Match _ compound 3. This node uses the network service CIR (Chemical Identifier Resolver) by the CADD Group at the NCI/NIH as a resolver for different chemical structure identifiers and allows one to convert a given structure identifier into another representation or structure identifier. Resource Comment [1] Meyerhof W, Batram C, Kuhn C, Brockhoff A, Chudoba E, et al. [email protected] Note: Triple bonds in SMILES strings represented by '#' have to be URL-escaped as '%23' (e. Iupac name for fe Products. EPA Registry Name: Bicyclo[4. ACD/Name generates chemical names according to IUPAC and CAS Index rules, converts names back to structures, and can easily handle challenging areas of nomenclature, such as biological molecules, organometallics, and polymers. ThermoML version 4. The simplified molecular-input line-entry system ( SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings. Provide a molecule (SMILES, IUPAC/Commercial Name, CAS Number or InChI Key): Example: CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O , 126-12-5 , Aspirin Step 2: Please select bioisosteric replacement method. As a commandline tool, you can use MolConverter for name to structure conversion. Related web sites. Name electroplating of an iron spoon by silver. IUPAC name (RS)-1-(3-fluorophenyl)-N-methylpropan-2-amine CAS Number 1182818-14-9 PubChem CID 58216164 ChemSpider 27050449 Chemical and physical data Formula C10H14FN. 1) I have tried to open the. The first part of the name is the name of the metal element. If you have found OPSIN useful in your work citing our paper would be very much appreciated. Jump to: navigation, search. The shorter of the two chains becomes the first part of the name (use a prefix). HSDB content is distributed in the sections and fields in PubChem. Titles - eliminated -- can be produced with SMILES-xt. But the files that get written are always empty. There is only one alkyl group attached to the nitrogen atom, so the amine is primary. The ChemDoodle Web Components library is a pure JavaScript chemical graphics and cheminformatics library derived from the ChemDoodle application and produced by iChemLabs. IUPAC names are based on the structural properties of a compound, not its formula. In Data Import Step 2, you can now provide prefixes to prepend to, for example, every molecule name in the file. 517 KEGG C19525 InChI[show] SMILES[show] Properties Chemical formula C16H12N2O Molar mass 248. that ChemDraw creates systematic names for any structure? The Struct-to-Name nomenclature tools by CambridgeSoft provide an easy, powerful way to convert between chemical. Examples: Converting "test. Get IUPAC systematic names, trade names and all known synonyms for a given Compound. To name a coordination compound, no matter whether the complex ion is the For some metals, the Latin names are used in the complex anions e. Most nontrivial chemical formulae will have numerous possible structural isomers -- for instance, C 5 H 12 is the formula for n -pentane, methylbutane, and 2,2-dimethylpropane. The best graphics in chemistry. Azithromycin is an azalide, derived from erythromycin, and a member of a subclass of macrolide antibiotics with bacteriocidal and bacteriostatic activities. Your Health is Our Top Priority with Comprehensive, Affordable medical. On the other hand, the substitute which occurs in all compounds can be seen in these tables. Each row should contain one record. ChemDoodle 2D contains thousands of chemistry features, helping you produce the highest quality graphics and saving you hours of work. The numbering of the parent alkane. The SMILES isomer specification rules allow chirality to be completely specified for any structure, if it is known. R)-Molecular Weight: 151. From Avery to Zephyr, Nameberry is the complete guide to thousands of amazing baby names. And even the compound name itself! Isoamyl alcohol. getInChIKey Return a standard InChIKey. [email protected] Internally, the conversion is done to SMILES first using the OPSIN library, and afterwards an RDKit molecule is created from the SMILES value. Matches any text strings used to describe a molecule. for drawn structures in 10 languages and translates names to structures. You may enter the full name or a pattern. Description 3-FMA. SMILES, a chemical language and information system. Examples: Converting "test. ChemDraw converts structures into systematic names and also converts IUPAC, InChI, and SMILES strings into structures, either one molecule at a time, or in batch mode. This application uses a rule-based approach that relies on a comprehensible, comprehensive, and computable chemical taxonomy. ChemAxon Name <> Structure – IUPAC (& traditional) name to structure and structure to IUPAC name software. This molecule always brings a smile to the lips of undergrads when they first hear its name, especially in the UK. The molecular receptive ranges of human TAS2R bitter taste receptors. 517 KEGG C19525 InChI[show] SMILES[show] Properties Chemical formula C16H12N2O Molar mass 248. name file containing this compound in marvinview and saving it as. 2) I have tried using name import in marvin sketch but apparently it doesn't like the name format as such. Enter a chemical name into the box and then click submit. Ethanol is used in the laboratory as a common solvent for various chemical reactions. (Specify (E)/(Z) stereochemistry,. Serotonin iupac id 5 hydroxytryptamine. Time for Shopping! Tadalafil iupac name. Environmental Fate - Ecotoxicology - Human Health - A to Z Index - Home. xls, then open your spreadsheet containing trivial names, IUPAC names, or CAS Numbers. IUPAC Name: 2-Bromobenzaldehyde CAS Number: 6630-33-7. with molconvert or babel. It is also less stable and slowly oxidates by oxygen to carbon dioxide and water. IUPAC home page. The chemical classification of lidocaine is Amides. ACD/Name generates chemical names according to IUPAC and CAS Index rules, converts chemical names to structures, and can easily handle challenging areas of nomenclature, such as biological molecules. Provide a molecule (SMILES, IUPAC/Commercial Name, CAS Number or InChI Key): Example: CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(C=C2)C(C)=O , 126-12-5 , Aspirin Step 2: Please select bioisosteric replacement method. Easily Convert IUPAC Nomenclature to SMILES, InChI, or Molfile with Rubidium 2007-10-19T00:00:00. View our works. Internet discounts! Sed Feugiat. Enter structures or identifiers in the box below. The code base is available in GitHub, here. import cirpy; smiles_string = cirpy. xls, then open your spreadsheet containing trivial names, IUPAC names, or CAS Numbers. If more than one IUPAC name is available from REACH registered dossiers, all IUPAC names are displayed in 'Other names' section of the Brief Profile. 7, Marvin contains a IUPAC name generator. for the magnetic toy, see neodymium magnet toys buckminsterfullerene iupac name [hide] (c60-ih)[5,6]fullerene other names [hide] buckyball; fullerene-c60; [60]fullerene identifiers cas number 99685-96-8 pubchem 123591 chemspider 110185 chebi chebi:33128 beilstein reference 5901022 jmol-3d images image 1 smiles [show] inchi [show] properties. Urea is also known as carbamide, especially in the recommended International Nonproprietary Names (rINN) in use in Europe. IUPAC amino acid code: Three letter code: Amino acid: A: Ala: Alanine: C: Cys: Cysteine: D: Asp: Aspartic Acid: E: Glu: Glutamic Acid: F: Phe: Phenylalanine: G: Gly. Run structure-based searches against Chemicalize's continuously growing database of patents and journals. Text search: paste structures. If you want to save the IUPAC name into a file name. Making statements based on opinion; back them up with references or personal experience. the SMILES string of ethyne has to be specified as 'C%23C' instead of 'C#C' if encoded as part of a URL). Cambridge: The Royal Society of Chemistry. The license is quite permissive; you don't need to worry about what type of work (commercial, personal, or academic) you are doing. ACD/Name generates chemical names according to IUPAC and CAS Index rules, converts chemical names to structures, and can easily handle challenging areas of nomenclature, such as biological molecules. From a structure, MarvinSketch can generate: * IUPAC name * CAS number * Common name (if it exists) * Chinese common name * Commercial name * SMILES string. 29, 2015): Corrected SMILES strings (and other files) for nitro-containing compounds mobley_3802803 and mobley_9741965.

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