…F (gz) Chemical Component Model data file: mmCIF (gz) In addition, SMILES/InChI/InChIKey data files can be downloaded here: SMILES (OpenEye with stereo) ( tab delimited text SMILES (OpenEye) ( tab delimited text SMILES (CACTVS with stereo) ( tab delimited text SMILES (CACTVS) ( t…

…kutoH Coloquei os 4 campos do InChI no "Identifiers", agora são InChI InChI_Ref InChIKey InChIKey_Ref . E sobre o parâmetro type que existe na versão inglês parece ser para disponibilizar a existência da combinação de químicos, para ter produzido o do artigo, nesse caso, Adderall…

… 231-791-2 PubChem 962 ChEBI 15377 SMILES InChI InChI : vue 3D InChI=1/H2O/h1H2 InChIKey : XLYOFNOQVPJJNP-UHFFFAOYSA-N Apparence liquide incolore [ a ] , inodore et insipide Propriétés chimiques Formule H 2 O [Isomères] Masse molaire [ 2 ] 18,015 3 ± 0,000 4 g / mol H 11,19 %, O …

… illustrator , image , imagingTechnique , inAlbum , inBroadcastLineup , inChI , inChIKey , inCodeSet , inDefinedTermSet , inLanguage , inPlaylist , inProductGroupWithID , inStoreReturnsOffered , inSupportOf , incentiveAmount , incentiveCompensation , incentiveStatus , incentiveTy…

…ypes of this convenience type. A type MolecularEntity , with properties inChI , inChIKey , iupacName , molecularFormula , molecularWeight , monoisotopicMolecularWeight , smiles . A type ChemicalSubstance with properties chemicalComposition , chemicalRole , potentialUse . A type G…

…ypes of this convenience type. A type MolecularEntity , with properties inChI , inChIKey , iupacName , molecularFormula , molecularWeight , monoisotopicMolecularWeight , smiles . A type ChemicalSubstance with properties chemicalComposition , chemicalRole , potentialUse . A type G…

… structure identifier. Services provide methods to manipulate InChI Strings and InChIKeys, including conversion to and from the MOLfile format, checking validity of the InChI identifiers, searching ChemSpider using InChI inputs etc. pubchem.ncbi.nlm.nih.gov/edit/ PubChem Server S…

…Drugbank, PubChem compound, ChemSpider, KNApSAcK, and Wikidata IDs plus CAS and InChIKey. The tables are provided for each of the 25 species ("Anopheles gambiae", "Arabidopsis thaliana", "Bacillus subtilis", "Bos taurus", "Caenorhabditis elegans", "Canis familiaris", "Danio rerio…

…1 „MDMA” (în engleză). PubChem Wikidata Q278487 . Accesat în 19 noiembrie 2016 „InChIKey: SHXWCVYOXRDMCX-UHFFFAOYSA-N” „MDMA” (în engleză). ChemSpider Wikidata Q2311683 . Accesat în 19 noiembrie 2016 „MDMA” (în engleză). ChEBI Wikidata Q902623 . Accesat în 3 octombrie 2016 „MDMA”…

… molecules references: CCD BIRD Other derived data: CCD holdings SMILES, InChI, InChIKey Variants PDBx/mmCIF JSON SDF, smi, inch CCD: [last-character-hash]/[CCD ID]/ BIRD: e.g. [last-character-hash] Note that paths are case-sensitive -- use capital letters for hash and IDs. Other…

…btypes of this convenience type. A type MolecularEntity , with properties inChI inChIKey iupacName molecularFormula molecularWeight monoisotopicMolecularWeight smiles A type ChemicalSubstance with properties chemicalComposition chemicalRole potentialUse A type Gene with additiona…

…btypes of this convenience type. A type MolecularEntity , with properties inChI inChIKey iupacName molecularFormula molecularWeight monoisotopicMolecularWeight smiles A type ChemicalSubstance with properties chemicalComposition chemicalRole potentialUse A type Gene with additiona…