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chemical databases subsection</span> </button> <ul id="toc-Types_of_chemical_databases-sublist" class="vector-toc-list"> <li id="toc-Bioactivity_database" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Bioactivity_database"> <div class="vector-toc-text"> <span class="vector-toc-numb">1.1</span> <span>Bioactivity database</span> </div> </a> <ul id="toc-Bioactivity_database-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Chemical_structures" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Chemical_structures"> <div class="vector-toc-text"> <span class="vector-toc-numb">1.2</span> <span>Chemical structures</span> </div> </a> <ul id="toc-Chemical_structures-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Literature_database" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Literature_database"> <div class="vector-toc-text"> <span class="vector-toc-numb">1.3</span> <span>Literature database</span> </div> </a> <ul id="toc-Literature_database-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Crystallographic_database" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Crystallographic_database"> <div class="vector-toc-text"> <span class="vector-toc-numb">1.4</span> <span>Crystallographic database</span> </div> </a> <ul id="toc-Crystallographic_database-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-NMR_spectra_database" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#NMR_spectra_database"> <div class="vector-toc-text"> <span class="vector-toc-numb">1.5</span> <span>NMR spectra database</span> </div> </a> <ul id="toc-NMR_spectra_database-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Reactions_database" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Reactions_database"> <div class="vector-toc-text"> <span class="vector-toc-numb">1.6</span> <span>Reactions database</span> </div> </a> <ul id="toc-Reactions_database-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Thermophysical_database" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Thermophysical_database"> <div class="vector-toc-text"> <span class="vector-toc-numb">1.7</span> <span>Thermophysical database</span> </div> </a> <ul id="toc-Thermophysical_database-sublist" class="vector-toc-list"> </ul> </li> </ul> </li> <li id="toc-Chemical_structure_representation" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#Chemical_structure_representation"> <div class="vector-toc-text"> <span class="vector-toc-numb">2</span> <span>Chemical structure representation</span> </div> </a> <ul id="toc-Chemical_structure_representation-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Search" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#Search"> <div class="vector-toc-text"> <span class="vector-toc-numb">3</span> <span>Search</span> </div> </a> <button aria-controls="toc-Search-sublist" class="cdx-button cdx-button--weight-quiet cdx-button--icon-only vector-toc-toggle"> <span class="vector-icon mw-ui-icon-wikimedia-expand"></span> <span>Toggle Search subsection</span> </button> <ul id="toc-Search-sublist" class="vector-toc-list"> <li id="toc-Substructure" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Substructure"> <div class="vector-toc-text"> <span class="vector-toc-numb">3.1</span> <span>Substructure</span> </div> </a> <ul id="toc-Substructure-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Conformation" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Conformation"> <div class="vector-toc-text"> <span class="vector-toc-numb">3.2</span> <span>Conformation</span> </div> 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<div class="vector-toc-text"> <span class="vector-toc-numb">8</span> <span>List of chemical registration systems</span> </div> </a> <ul id="toc-List_of_chemical_registration_systems-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Web-based" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#Web-based"> <div class="vector-toc-text"> <span class="vector-toc-numb">9</span> <span>Web-based</span> </div> </a> <ul id="toc-Web-based-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Tools" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#Tools"> <div class="vector-toc-text"> <span class="vector-toc-numb">10</span> <span>Tools</span> </div> </a> <ul id="toc-Tools-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-See_also" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#See_also"> <div class="vector-toc-text"> <span class="vector-toc-numb">11</span> <span>See also</span> </div> </a> <ul id="toc-See_also-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-References" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#References"> <div class="vector-toc-text"> <span class="vector-toc-numb">12</span> <span>References</span> </div> </a> <ul id="toc-References-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-External_links" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#External_links"> <div class="vector-toc-text"> <span class="vector-toc-numb">13</span> <span>External links</span> </div> </a> <ul id="toc-External_links-sublist" class="vector-toc-list"> </ul> </li> </ul> </div> </div> </nav> </div> </div> <div class="mw-content-container"> <main id="content" class="mw-body"> <header class="mw-body-header 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This information is about <a href="/wiki/Chemical_structure" title="Chemical structure">chemical</a> and <a href="/wiki/Crystal_structures" class="mw-redirect" title="Crystal structures">crystal structures</a>, spectra, <a href="/wiki/Chemical_reaction" title="Chemical reaction">reactions</a> and syntheses, and <a href="/wiki/Thermophysics" title="Thermophysics">thermophysical</a> data. </p> <meta property="mw:PageProp/toc" /> <div class="mw-heading mw-heading2"><h2 id="Types_of_chemical_databases">Types of chemical databases</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=1" title="Edit section: Types of chemical databases"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <div class="mw-heading mw-heading3"><h3 id="Bioactivity_database">Bioactivity database</h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=2" title="Edit section: Bioactivity database"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Bioactivity databases correlate structures or other chemical information to bioactivity results taken from <a href="/wiki/Bioassays" class="mw-redirect" title="Bioassays">bioassays</a> in literature, patents, and screening programs. </p> <table class="wikitable sortable"> <tbody><tr> <th>Name </th> <th>Developer(s) </th> <th>Initial release </th></tr> <tr> <td><a href="/w/index.php?title=ScrubChem&action=edit&redlink=1" class="new" title="ScrubChem (page does not exist)">ScrubChem</a> </td> <td><a href="/w/index.php?title=Jason_Bret_Harris&action=edit&redlink=1" class="new" title="Jason Bret Harris (page does not exist)">Jason Bret Harris</a> </td> <td>2016<sup id="cite_ref-1" class="reference"><a href="#cite_note-1"><span class="cite-bracket">[</span>1<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-2" class="reference"><a href="#cite_note-2"><span class="cite-bracket">[</span>2<span class="cite-bracket">]</span></a></sup> </td></tr> <tr> <td><a href="/wiki/ChEMBL" title="ChEMBL">ChEMBL</a> </td> <td><a href="/wiki/EMBL-EBI" class="mw-redirect" title="EMBL-EBI">EMBL-EBI</a> </td> <td>2009<sup id="cite_ref-3" class="reference"><a href="#cite_note-3"><span class="cite-bracket">[</span>3<span class="cite-bracket">]</span></a></sup> </td></tr> <tr> <td>Reaxys <a rel="nofollow" class="external text" href="https://www.elsevier.com/en-in/products/reaxys">bioactivity</a> <a href="/wiki/Reaxys" title="Reaxys">DB</a> </td> <td>Elsevier </td> <td>2017 </td></tr> <tr> <td><a href="/wiki/PubChem" title="PubChem">PubChem-BioAssay</a> </td> <td><a href="/wiki/NIH" class="mw-redirect" title="NIH">NIH</a>  </td> <td>2004<sup id="cite_ref-4" class="reference"><a href="#cite_note-4"><span class="cite-bracket">[</span>4<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-5" class="reference"><a href="#cite_note-5"><span class="cite-bracket">[</span>5<span class="cite-bracket">]</span></a></sup> </td></tr> </tbody></table> <div class="mw-heading mw-heading3"><h3 id="Chemical_structures">Chemical structures</h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=3" title="Edit section: Chemical structures"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p><a href="/wiki/Chemical_structure" title="Chemical structure">Chemical structures</a> are traditionally represented using lines indicating <a href="/wiki/Chemical_bonds" class="mw-redirect" title="Chemical bonds">chemical bonds</a> between <a href="/wiki/Atoms" class="mw-redirect" title="Atoms">atoms</a> and drawn on paper (2D <a href="/wiki/Structural_formula" title="Structural formula">structural formulae</a>). While these are ideal visual representations for the <a href="/wiki/Chemist" title="Chemist">chemist</a>, they are unsuitable for computational use and especially for <a href="/wiki/Search_algorithm" title="Search algorithm">search</a> and <a href="/wiki/Computer_storage" class="mw-redirect" title="Computer storage">storage</a>. Small molecules (also called <a href="/wiki/Ligands" class="mw-redirect" title="Ligands">ligands</a> in drug design applications), are usually represented using lists of atoms and their connections. Large molecules such as proteins are however more compactly represented using the sequences of their amino acid building blocks. Radioactive isotopes are also represented, which is an important attribute for some applications. Large chemical databases for structures are expected to handle the storage and searching of information on millions of molecules taking <a href="/wiki/Terabytes" class="mw-redirect" title="Terabytes">terabytes</a> of physical memory.<sup id="cite_ref-Hoffmann2019_6-0" class="reference"><a href="#cite_note-Hoffmann2019-6"><span class="cite-bracket">[</span>6<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-7" class="reference"><a href="#cite_note-7"><span class="cite-bracket">[</span>7<span class="cite-bracket">]</span></a></sup> </p> <div class="mw-heading mw-heading3"><h3 id="Literature_database">Literature database</h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=4" title="Edit section: Literature database"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Chemical literature databases correlate structures or other chemical information to relevant references such as academic papers or patents. This type of database includes <a href="/wiki/Chemical_Abstracts_Service#Products" title="Chemical Abstracts Service">STN</a>, <a href="/wiki/Chemical_Abstracts_Service#Products" title="Chemical Abstracts Service">Scifinder</a>, and <a href="/wiki/Reaxys" title="Reaxys">Reaxys</a>. Links to literature are also included in many databases that focus on chemical characterization. </p> <div class="mw-heading mw-heading3"><h3 id="Crystallographic_database">Crystallographic database</h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=5" title="Edit section: Crystallographic database"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p><a href="/wiki/Crystallographic_databases" class="mw-redirect" title="Crystallographic databases">Crystallographic databases</a> store X-ray crystal structure data. Common examples include <a href="/wiki/Protein_Data_Bank" title="Protein Data Bank">Protein Data Bank</a> and <a href="/wiki/Cambridge_Structural_Database" title="Cambridge Structural Database">Cambridge Structural Database</a>. </p> <div class="mw-heading mw-heading3"><h3 id="NMR_spectra_database">NMR spectra database</h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=6" title="Edit section: NMR spectra database"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p><a href="/wiki/NMR_spectra_database" class="mw-redirect" title="NMR spectra database">NMR spectra databases</a> correlate chemical structure with NMR data. These databases often include other characterization data such as <a href="/wiki/FTIR" class="mw-redirect" title="FTIR">FTIR</a> and <a href="/wiki/Mass_spectrometry" title="Mass spectrometry">mass spectrometry</a>. </p> <div class="mw-heading mw-heading3"><h3 id="Reactions_database">Reactions database</h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=7" title="Edit section: Reactions database"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Most chemical databases store information on <a href="/wiki/Chemical_stability" title="Chemical stability">stable</a> <a href="/wiki/Molecule" title="Molecule">molecules</a> but in databases for reactions also intermediates and temporarily created unstable molecules are stored. Reaction databases contain information about products, educts, and <a href="/wiki/Reaction_mechanism" title="Reaction mechanism">reaction mechanisms</a>. </p><p>A popular example that lists <a href="/wiki/Chemical_reaction" title="Chemical reaction">chemical reaction</a> data, among others, would be the <a href="/wiki/Beilstein_database" title="Beilstein database">Beilstein database</a>, <a rel="nofollow" class="external text" href="https://www.elsevier.com/en-in/products/reaxys">Reaxys</a> </p> <div class="mw-heading mw-heading3"><h3 id="Thermophysical_database">Thermophysical database</h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=8" title="Edit section: Thermophysical database"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Thermophysical data are information about </p> <ul><li><a href="/wiki/Phase_equilibria" class="mw-redirect" title="Phase equilibria">phase equilibria</a> including <a href="/wiki/Vapor%E2%80%93liquid_equilibrium" title="Vapor–liquid equilibrium">vapor–liquid equilibrium</a>, <a href="/wiki/Solubility" title="Solubility">solubility</a> of gases in liquids, liquids in solids (SLE), heats of mixing, <a href="/wiki/Enthalpy_of_vaporization" title="Enthalpy of vaporization">vaporization</a>, and <a href="/wiki/Enthalpy_of_fusion" title="Enthalpy of fusion">fusion</a>.</li> <li>caloric data like <a href="/wiki/Heat_capacity" title="Heat capacity">heat capacity</a>, <a href="/wiki/Heat_of_formation" class="mw-redirect" title="Heat of formation">heat of formation</a> and <a href="/wiki/Heat_of_combustion" title="Heat of combustion">combustion</a>,</li> <li>transport properties like <a href="/wiki/Viscosity" title="Viscosity">viscosity</a> and <a href="/wiki/Thermal_conductivity" class="mw-redirect" title="Thermal conductivity">thermal conductivity</a></li></ul> <div class="mw-heading mw-heading2"><h2 id="Chemical_structure_representation">Chemical structure representation</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=9" title="Edit section: Chemical structure representation"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>There are two principal techniques for representing chemical structures in digital databases </p> <ul><li>As connection tables / <a href="/wiki/Adjacency_matrix" title="Adjacency matrix">adjacency matrices</a> / lists with additional information on <a href="/wiki/Chemical_bond" title="Chemical bond">bond</a> (edges) and atom attributes (nodes), such as: <dl><dd><a href="/wiki/MDL_Molfile" class="mw-redirect" title="MDL Molfile">MDL Molfile</a>, <a href="/wiki/Protein_Data_Bank" title="Protein Data Bank">PDB</a>, <a href="/wiki/Chemical_Markup_Language" title="Chemical Markup Language">CML</a></dd></dl></li> <li>As a linear string notation based on <a href="/wiki/Depth-first_search" title="Depth-first search">depth first</a> or <a href="/wiki/Breadth_first_search" class="mw-redirect" title="Breadth first search">breadth first traversal</a>, such as: <dl><dd><a href="/wiki/Simplified_molecular_input_line_entry_specification" class="mw-redirect" title="Simplified molecular input line entry specification">SMILES</a>/SMARTS, <a href="/wiki/SYBYL_Line_Notation" class="mw-redirect" title="SYBYL Line Notation">SLN</a>, <a href="/wiki/Wiswesser_Line_Notation" class="mw-redirect" title="Wiswesser Line Notation">WLN</a>, <a href="/wiki/International_Chemical_Identifier" title="International Chemical Identifier">InChI</a></dd></dl></li></ul> <p>These approaches have been refined to allow representation of <a href="/wiki/Stereochemistry" title="Stereochemistry">stereochemical</a> differences and charges as well as special kinds of bonding such as those seen in <a href="/wiki/Organometallic" class="mw-redirect" title="Organometallic">organo-metallic</a> compounds. The principal advantage of a computer representation is the possibility for increased storage and fast, flexible search. </p> <div class="mw-heading mw-heading2"><h2 id="Search">Search</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=10" title="Edit section: Search"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <div class="mw-heading mw-heading3"><h3 id="Substructure">Substructure</h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=11" title="Edit section: Substructure"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <style data-mw-deduplicate="TemplateStyles:r1236090951">.mw-parser-output .hatnote{font-style:italic}.mw-parser-output div.hatnote{padding-left:1.6em;margin-bottom:0.5em}.mw-parser-output .hatnote i{font-style:normal}.mw-parser-output .hatnote+link+.hatnote{margin-top:-0.5em}@media print{body.ns-0 .mw-parser-output .hatnote{display:none!important}}</style><div role="note" class="hatnote navigation-not-searchable">Main article: <a href="/wiki/Substructure_search" title="Substructure search">Substructure search</a></div> <figure class="mw-default-size" typeof="mw:File/Thumb"><a href="/wiki/File:Lenalidomide_substructures.svg" class="mw-file-description"><img src="//upload.wikimedia.org/wikipedia/commons/thumb/1/11/Lenalidomide_substructures.svg/220px-Lenalidomide_substructures.svg.png" decoding="async" width="220" height="124" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/commons/thumb/1/11/Lenalidomide_substructures.svg/330px-Lenalidomide_substructures.svg.png 1.5x, //upload.wikimedia.org/wikipedia/commons/thumb/1/11/Lenalidomide_substructures.svg/440px-Lenalidomide_substructures.svg.png 2x" data-file-width="512" data-file-height="289" /></a><figcaption>The drug <a href="/wiki/Lenalidomide" title="Lenalidomide">lenalidomide</a> contains substructures <a href="/wiki/Isoindoline" title="Isoindoline">isoindoline</a> (red) and <a href="/wiki/Glutarimide" title="Glutarimide">glutarimide</a> (blue)</figcaption></figure> <p>Chemists can search databases using parts of structures, parts of their <a href="/wiki/IUPAC" class="mw-redirect" title="IUPAC">IUPAC</a> names as well as based on constraints on properties. Chemical databases are different from other general purpose databases in their support for substructure search, a method to retrieve chemicals matching a pattern of atoms and bonds which a user specifies. This kind of search is achieved by looking for <a href="/wiki/Subgraph_isomorphism" class="mw-redirect" title="Subgraph isomorphism">subgraph isomorphism</a> (sometimes also called a <a href="/wiki/Monomorphism" title="Monomorphism">monomorphism</a>) and is a widely studied application of <a href="/wiki/Graph_theory" title="Graph theory">graph theory</a>.<sup id="cite_ref-Currano_8-0" class="reference"><a href="#cite_note-Currano-8"><span class="cite-bracket">[</span>8<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-Ullmann_9-0" class="reference"><a href="#cite_note-Ullmann-9"><span class="cite-bracket">[</span>9<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-Warr2011_10-0" class="reference"><a href="#cite_note-Warr2011-10"><span class="cite-bracket">[</span>10<span class="cite-bracket">]</span></a></sup> </p><p>Query structures may contain bonding patterns such as "single/aromatic" or "any" to provide flexibility. Similarly, the vertices which in an actual compound would be a specific atom may be replaced with an atom list in the query. <a href="/wiki/Cis%E2%80%93trans_isomerism" title="Cis–trans isomerism"><i>Cis</i>–<i>trans</i> isomerism</a> at <a href="/wiki/Double_bond" title="Double bond">double bonds</a> is catered for by giving a choice of retrieving only the <a href="/wiki/E%E2%80%93Z_notation" title="E–Z notation">E form</a>, the <a href="/wiki/E%E2%80%93Z_notation" title="E–Z notation">Z form</a>, or both.<sup id="cite_ref-Currano_8-1" class="reference"><a href="#cite_note-Currano-8"><span class="cite-bracket">[</span>8<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-Pubchem_11-0" class="reference"><a href="#cite_note-Pubchem-11"><span class="cite-bracket">[</span>11<span class="cite-bracket">]</span></a></sup> </p> <div class="mw-heading mw-heading3"><h3 id="Conformation">Conformation</h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=12" title="Edit section: Conformation"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Search by matching 3D conformation of molecules or by specifying spatial constraints is another feature that is particularly of use in <a href="/wiki/Drug_design" title="Drug design">drug design</a>. Searches of this kind can be computationally very expensive. Many approximate methods have been proposed, for instance <a href="/w/index.php?title=BCUTS&action=edit&redlink=1" class="new" title="BCUTS (page does not exist)">BCUTS</a>,<sup id="cite_ref-12" class="reference"><a href="#cite_note-12"><span class="cite-bracket">[</span>12<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-q243_13-0" class="reference"><a href="#cite_note-q243-13"><span class="cite-bracket">[</span>13<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-14" class="reference"><a href="#cite_note-14"><span class="cite-bracket">[</span>14<span class="cite-bracket">]</span></a></sup> special function representations, <a href="/wiki/Moments_of_inertia" class="mw-redirect" title="Moments of inertia">moments of inertia</a>, <a href="/wiki/Ray_tracing_(graphics)" title="Ray tracing (graphics)">ray-tracing</a> histograms, maximum distance histograms, shape <a href="/wiki/Fast_multipole_method" title="Fast multipole method">multipoles</a> to name a few.<sup id="cite_ref-15" class="reference"><a href="#cite_note-15"><span class="cite-bracket">[</span>15<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-16" class="reference"><a href="#cite_note-16"><span class="cite-bracket">[</span>16<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-17" class="reference"><a href="#cite_note-17"><span class="cite-bracket">[</span>17<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-18" class="reference"><a href="#cite_note-18"><span class="cite-bracket">[</span>18<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-19" class="reference"><a href="#cite_note-19"><span class="cite-bracket">[</span>19<span class="cite-bracket">]</span></a></sup> </p> <div class="mw-heading mw-heading3"><h3 id="Examples">Examples</h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=13" title="Edit section: Examples"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Large databases, such as <a href="/wiki/PubChem" title="PubChem">PubChem</a><sup id="cite_ref-Pubchem_11-1" class="reference"><a href="#cite_note-Pubchem-11"><span class="cite-bracket">[</span>11<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-20" class="reference"><a href="#cite_note-20"><span class="cite-bracket">[</span>20<span class="cite-bracket">]</span></a></sup> and <a href="/wiki/ChemSpider" title="ChemSpider">ChemSpider</a>,<sup id="cite_ref-21" class="reference"><a href="#cite_note-21"><span class="cite-bracket">[</span>21<span class="cite-bracket">]</span></a></sup> have <a href="/wiki/Graphical_user_interface" title="Graphical user interface">graphical interfaces</a> for search. The <a href="/wiki/Chemical_Abstracts_Service" title="Chemical Abstracts Service">Chemical Abstracts Service</a> provides tools to search the chemical literature and <a href="/wiki/Reaxys" title="Reaxys">Reaxys</a> supplied by <a href="/wiki/Elsevier" title="Elsevier">Elsevier</a> covers both chemicals and reaction information, including that originally held in the <a href="/wiki/Beilstein_database" title="Beilstein database">Beilstein database</a>.<sup id="cite_ref-22" class="reference"><a href="#cite_note-22"><span class="cite-bracket">[</span>22<span class="cite-bracket">]</span></a></sup> <a href="/wiki/Patentscope" title="Patentscope">PATENTSCOPE</a> makes chemical patents accessible by substructure<sup id="cite_ref-23" class="reference"><a href="#cite_note-23"><span class="cite-bracket">[</span>23<span class="cite-bracket">]</span></a></sup> and Wikipedia's articles describing individual chemicals can also be searched that way.<sup id="cite_ref-24" class="reference"><a href="#cite_note-24"><span class="cite-bracket">[</span>24<span class="cite-bracket">]</span></a></sup> </p><p>Suppliers of chemicals as synthesis intermediates or for <a href="/wiki/High-throughput_screening" title="High-throughput screening">high-throughput screening</a> routinely provide search interfaces. Currently, the largest database that can be freely searched by the public is the <a href="/wiki/ZINC_database" title="ZINC database">ZINC database</a>, which is claimed to contain over 37 billion commercially available molecules.<sup id="cite_ref-ZINC_25-0" class="reference"><a href="#cite_note-ZINC-25"><span class="cite-bracket">[</span>25<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-26" class="reference"><a href="#cite_note-26"><span class="cite-bracket">[</span>26<span class="cite-bracket">]</span></a></sup> </p> <div class="mw-heading mw-heading2"><h2 id="Descriptors">Descriptors</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=14" title="Edit section: Descriptors"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>All properties of molecules beyond their structure can be split up into either physico-chemical or <a href="/wiki/Pharmacological" class="mw-redirect" title="Pharmacological">pharmacological</a> attributes also called descriptors. On top of that, there exist various artificial and more or less standardized naming systems for molecules that supply more or less ambiguous names and <a href="/wiki/Synonym" title="Synonym">synonyms</a>. The <a href="/wiki/IUPAC_name" class="mw-redirect" title="IUPAC name">IUPAC name</a> is usually a good choice for representing a molecule's structure in a both <a href="/wiki/Human-readable" class="mw-redirect" title="Human-readable">human-readable</a> and unique <a href="/wiki/String_(computer_science)" title="String (computer science)">string</a> although it becomes unwieldy for larger molecules. <a href="/wiki/Trivial_name" title="Trivial name">Trivial names</a> on the other hand abound with <a href="/wiki/Homonym" title="Homonym">homonyms</a> and synonyms and are therefore a bad choice as a <a href="/wiki/Primary_key" title="Primary key">defining database key</a>. While physico-chemical descriptors like <a href="/wiki/Molecular_weight" class="mw-redirect" title="Molecular weight">molecular weight</a>, (<a href="/wiki/Partial_charge" title="Partial charge">partial</a>) charge, <a href="/wiki/Solubility" title="Solubility">solubility</a>, etc. can mostly be computed directly based on the molecule's structure, pharmacological descriptors can be derived only indirectly using involved multivariate statistics or experimental (<a href="/wiki/Sampling_(statistics)" title="Sampling (statistics)">screening</a>, <a href="/wiki/Bioassay" title="Bioassay">bioassay</a>) results. All of those descriptors can for reasons of computational effort be stored along with the molecule's representation and usually are. </p> <div class="mw-heading mw-heading2"><h2 id="Similarity">Similarity</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=15" title="Edit section: Similarity"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1236090951"><div role="note" class="hatnote navigation-not-searchable">Main article: <a href="/wiki/Chemical_similarity" title="Chemical similarity">Chemical similarity</a></div> <p>There is no single definition of molecular similarity, however the concept may be defined according to the application and is often described as an <a href="/wiki/Inverse_element" title="Inverse element">inverse</a> of a <a href="/wiki/Distance" title="Distance">measure of distance</a> in descriptor space. Two molecules might be considered more similar for instance if their difference in <a href="/wiki/Molecular_weight" class="mw-redirect" title="Molecular weight">molecular weights</a> is lower than when compared with others. A variety of other measures could be combined to produce a multi-variate distance measure. Distance measures are often classified into <a href="/wiki/Euclidean_distance" title="Euclidean distance">Euclidean measures</a> and non-Euclidean measures depending on whether the <a href="/wiki/Triangle_inequality" title="Triangle inequality">triangle inequality</a> holds. Maximum Common Subgraph (<a href="/wiki/Maximum_common_subgraph_isomorphism_problem" class="mw-redirect" title="Maximum common subgraph isomorphism problem">MCS</a>) based substructure search <sup id="cite_ref-SMSD09_27-0" class="reference"><a href="#cite_note-SMSD09-27"><span class="cite-bracket">[</span>27<span class="cite-bracket">]</span></a></sup>(similarity or distance measure) is also very common. MCS is also used for screening drug like compounds by hitting molecules, which share common subgraph (substructure).<sup id="cite_ref-28" class="reference"><a href="#cite_note-28"><span class="cite-bracket">[</span>28<span class="cite-bracket">]</span></a></sup> </p><p>Chemicals in the databases may be <a href="/wiki/Cluster_(computing)" class="mw-redirect" title="Cluster (computing)">clustered</a> into groups of 'similar' molecules based on similarities. Both hierarchical and non-hierarchical clustering approaches can be applied to chemical entities with multiple attributes. These attributes or molecular properties may either be determined empirically or computationally derived <a href="/wiki/Molecular_descriptor" title="Molecular descriptor">descriptors</a>. One of the most popular clustering approaches is the <a href="/w/index.php?title=Jarvis-Patrick_algorithm&action=edit&redlink=1" class="new" title="Jarvis-Patrick algorithm (page does not exist)">Jarvis-Patrick algorithm</a>.<sup id="cite_ref-29" class="reference"><a href="#cite_note-29"><span class="cite-bracket">[</span>29<span class="cite-bracket">]</span></a></sup> </p><p>In <a href="/wiki/Pharmacological" class="mw-redirect" title="Pharmacological">pharmacologically</a> oriented chemical repositories, similarity is usually defined in terms of the biological effects of compounds (<a href="/wiki/ADME" title="ADME">ADME</a>/tox) that can in turn be semiautomatically inferred from similar combinations of physico-chemical descriptors using <a href="/wiki/QSAR" class="mw-redirect" title="QSAR">QSAR</a> methods. </p> <div class="mw-heading mw-heading2"><h2 id="Registration_systems">Registration systems</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=16" title="Edit section: Registration systems"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Databases systems for maintaining unique records on <a href="/wiki/Chemical_compound" title="Chemical compound">chemical compounds</a> are termed as Registration systems. These are often used for chemical indexing, <a href="/wiki/Patent" title="Patent">patent</a> systems and industrial databases. </p><p>Registration systems usually enforce uniqueness of the chemical represented in the database through the use of unique representations. By applying rules of precedence for the generation of stringified notations, one can obtain unique/'<a href="/wiki/Canonical_form" title="Canonical form">canonical</a>' string representations such as 'canonical <a href="/wiki/SMILES" class="mw-redirect" title="SMILES">SMILES</a>'. Some registration systems such as the CAS system make use of algorithms to generate unique <a href="/wiki/Hash_code" class="mw-redirect" title="Hash code">hash codes</a> to achieve the same objective. </p><p>A key difference between a registration system and a simple chemical database is the ability to accurately represent that which is known, unknown, and partially known. For example, a chemical database might store a molecule with <a href="/wiki/Stereochemistry" title="Stereochemistry">stereochemistry</a> unspecified, whereas a chemical registry system requires the registrar to specify whether the stereo configuration is unknown, a specific (known) mixture, or <a href="/wiki/Racemic" class="mw-redirect" title="Racemic">racemic</a>. Each of these would be considered a different record in a chemical registry system. </p><p>Registration systems also preprocess molecules to avoid considering trivial differences such as differences in <a href="/wiki/Halogen" title="Halogen">halogen</a> ions in chemicals. </p><p>An example is the <a href="/wiki/Chemical_Abstracts_Service" title="Chemical Abstracts Service">Chemical Abstracts Service</a> (CAS) registration system. See also <a href="/wiki/CAS_registry_number" class="mw-redirect" title="CAS registry number">CAS registry number</a>. </p> <div class="mw-heading mw-heading2"><h2 id="List_of_chemical_cartridges">List of chemical cartridges</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=17" title="Edit section: List of chemical cartridges"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li>Accord</li> <li>Direct <sup id="cite_ref-30" class="reference"><a href="#cite_note-30"><span class="cite-bracket">[</span>30<span class="cite-bracket">]</span></a></sup></li> <li>J Chem <sup id="cite_ref-31" class="reference"><a href="#cite_note-31"><span class="cite-bracket">[</span>31<span class="cite-bracket">]</span></a></sup></li> <li>CambridgeSoft <sup id="cite_ref-32" class="reference"><a href="#cite_note-32"><span class="cite-bracket">[</span>32<span class="cite-bracket">]</span></a></sup></li> <li>Bingo <sup id="cite_ref-33" class="reference"><a href="#cite_note-33"><span class="cite-bracket">[</span>33<span class="cite-bracket">]</span></a></sup></li> <li>Pinpoint <sup id="cite_ref-34" class="reference"><a href="#cite_note-34"><span class="cite-bracket">[</span>34<span class="cite-bracket">]</span></a></sup></li></ul> <div class="mw-heading mw-heading2"><h2 id="List_of_chemical_registration_systems">List of chemical registration systems</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=18" title="Edit section: List of chemical registration systems"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li>ChemReg <sup id="cite_ref-35" class="reference"><a href="#cite_note-35"><span class="cite-bracket">[</span>35<span class="cite-bracket">]</span></a></sup></li> <li>Register<sup id="cite_ref-36" class="reference"><a href="#cite_note-36"><span class="cite-bracket">[</span>36<span class="cite-bracket">]</span></a></sup></li> <li>RegMol <sup id="cite_ref-37" class="reference"><a href="#cite_note-37"><span class="cite-bracket">[</span>37<span class="cite-bracket">]</span></a></sup></li> <li>Compound-Registration <sup id="cite_ref-38" class="reference"><a href="#cite_note-38"><span class="cite-bracket">[</span>38<span class="cite-bracket">]</span></a></sup></li> <li>Ensemble <sup id="cite_ref-39" class="reference"><a href="#cite_note-39"><span class="cite-bracket">[</span>39<span class="cite-bracket">]</span></a></sup></li></ul> <div class="mw-heading mw-heading2"><h2 id="Web-based">Web-based</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=19" title="Edit section: Web-based"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <table class="wikitable sortable"> <tbody><tr> <th>Name </th> <th>Developer(s) </th> <th>Initial release </th></tr> <tr> <td><a href="/w/index.php?title=CDD_Vault&action=edit&redlink=1" class="new" title="CDD Vault (page does not exist)">CDD Vault</a> </td> <td><a href="/wiki/Collaborative_Drug_Discovery" title="Collaborative Drug Discovery">Collaborative Drug Discovery</a>  </td> <td>2018<sup id="cite_ref-40" class="reference"><a href="#cite_note-40"><span class="cite-bracket">[</span>40<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-41" class="reference"><a href="#cite_note-41"><span class="cite-bracket">[</span>41<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-42" class="reference"><a href="#cite_note-42"><span class="cite-bracket">[</span>42<span class="cite-bracket">]</span></a></sup> </td></tr> <tr> <td>Adroit Repository<sup id="cite_ref-43" class="reference"><a href="#cite_note-43"><span class="cite-bracket">[</span>43<span class="cite-bracket">]</span></a></sup> </td> <td>Adroit DI<sup id="cite_ref-44" class="reference"><a href="#cite_note-44"><span class="cite-bracket">[</span>44<span class="cite-bracket">]</span></a></sup> </td> <td>2023<sup id="cite_ref-45" class="reference"><a href="#cite_note-45"><span class="cite-bracket">[</span>45<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-46" class="reference"><a href="#cite_note-46"><span class="cite-bracket">[</span>46<span class="cite-bracket">]</span></a></sup> </td></tr> <tr> <td><a rel="nofollow" class="external text" href="https://www.elsevier.com/en-in/products/reaxys">Reaxys</a> </td> <td>Elsevier </td> <td>1989 </td></tr></tbody></table> <div class="mw-heading mw-heading2"><h2 id="Tools">Tools</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=20" title="Edit section: Tools"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>The computational representations are usually made transparent to chemists by graphical display of the data. Data entry is also simplified through the use of chemical structure editors. These editors internally convert the graphical data into computational representations. </p><p>There are also numerous algorithms for the interconversion of various formats of representation. An open-source utility for conversion is <a href="/wiki/OpenBabel" class="mw-redirect" title="OpenBabel">OpenBabel</a>. These search and conversion algorithms are implemented either within the database system itself or as is now the trend is implemented as external components that fit into standard relational database systems. Both Oracle and <a href="/wiki/PostgreSQL" title="PostgreSQL">PostgreSQL</a> based systems make use of <b>cartridge technology</b> that allows user defined datatypes. These allow the user to make <a href="/wiki/SQL" title="SQL">SQL</a> queries with chemical search conditions (For example, a query to search for records having a phenyl ring in their structure represented as a SMILES string in a SMILESCOL column could be </p> <div class="mw-highlight mw-highlight-lang-sql mw-content-ltr" dir="ltr"><pre><span></span><span class="w"> </span><span class="k">SELECT</span><span class="w"> </span><span class="o">*</span><span class="w"> </span><span class="k">FROM</span><span class="w"> </span><span class="n">CHEMTABLE</span><span class="w"> </span><span class="k">WHERE</span><span class="w"> </span><span class="n">SMILESCOL</span><span class="p">.</span><span class="k">CONTAINS</span><span class="p">(</span><span class="s1">'c1ccccc1'</span><span class="p">)</span> </pre></div> <p>Algorithms for the conversion of <a href="/wiki/IUPAC" class="mw-redirect" title="IUPAC">IUPAC</a> names to structure representations and vice versa are also used for <a href="/wiki/Text_mining" title="Text mining">extracting structural information from text</a>. However, there are difficulties due to the existence of multiple dialects of IUPAC. Work is on to establish a unique IUPAC standard (See <a href="/wiki/International_Chemical_Identifier" title="International Chemical Identifier">InChI</a>). </p> <div class="mw-heading mw-heading2"><h2 id="See_also">See also</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=21" title="Edit section: See also"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li><a href="/wiki/Biological_database" title="Biological database">Biological database</a> – Database of biological information</li> <li><a rel="nofollow" class="external text" href="https://www.elsevier.com/en-in/products/reaxys">Reaxys</a>- chemical and drug development database from Elsevier</li> <li><a rel="nofollow" class="external text" href="https://www.elsevier.com/en-in/products/embiology">Embiology</a> - biological relationship and target database</li> <li><a rel="nofollow" class="external text" href="https://www.elsevier.com/en-in/products/pharmapendium">Pharmapendium</a> - drug information</li> <li><a href="/wiki/BindingDB" title="BindingDB">BindingDB</a> – database for protein and small molecule interactions<span style="display:none" class="category-wikidata-fallback-annotation">Pages displaying wikidata descriptions as a fallback</span></li> <li><a href="/wiki/ChEBI" title="ChEBI">ChEBI</a> – Chemical database and ontology of molecular entities</li> <li><a href="/wiki/ChEMBL" title="ChEMBL">ChEMBL</a> – Chemical database of bioactive molecules also having drug-like properties</li> <li><a href="/wiki/Chemical_similarity" title="Chemical similarity">Chemical similarity</a> – Chemical term</li> <li><a href="/wiki/Chemisches_Zentralblatt" title="Chemisches Zentralblatt">Chemisches Zentralblatt Structural Database</a> – scientific journal<span style="display:none" class="category-wikidata-fallback-annotation">Pages displaying wikidata descriptions as a fallback</span></li> <li><a href="/wiki/Collaborative_Drug_Discovery" title="Collaborative Drug Discovery">Collaborative Drug Discovery</a> – company in Burlingame, United States<span style="display:none" class="category-wikidata-fallback-annotation">Pages displaying wikidata descriptions as a fallback</span></li> <li><a href="/wiki/Colocalization_Benchmark_Source" title="Colocalization Benchmark Source">Colocalization Benchmark Source</a></li> <li><a href="/wiki/Comparative_Toxicogenomics_Database" title="Comparative Toxicogenomics Database">Comparative Toxicogenomics Database</a> – online research tool describing chemical-gene-disease interactions<span style="display:none" class="category-wikidata-fallback-annotation">Pages displaying wikidata descriptions as a fallback</span></li> <li><a href="/wiki/Computational_Chemistry_List" title="Computational Chemistry List">Computational Chemistry List</a></li> <li><a href="/wiki/DrugBank" title="DrugBank">DrugBank</a> – Online database containing information on drugs and drug targets</li> <li><a href="/wiki/List_of_chemical_databases" title="List of chemical databases">List of chemical databases</a></li> <li><a href="/wiki/List_of_software_for_molecular_mechanics_modeling" class="mw-redirect" title="List of software for molecular mechanics modeling">List of software for molecular mechanics modeling</a></li> <li><a href="/wiki/LOLI_Database" title="LOLI Database">LOLI Database</a> – international chemical regulatory database<span style="display:none" class="category-wikidata-fallback-annotation">Pages displaying wikidata descriptions as a fallback</span></li> <li><a href="/wiki/NMR_spectra_database" class="mw-redirect" title="NMR spectra database">NMR spectra database</a> – collection of NMR spectra for a large number of compounds<span style="display:none" class="category-wikidata-fallback-annotation">Pages displaying wikidata descriptions as a fallback</span></li> <li><a href="/wiki/Similarity_search" title="Similarity search">Similarity search</a> – Searching for similar items in a data set</li> <li><a href="/wiki/SPRESI_database" title="SPRESI database">SPRESI database</a></li></ul> <div class="mw-heading mw-heading2"><h2 id="References">References</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=Chemical_database&action=edit&section=22" title="Edit section: References"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <style data-mw-deduplicate="TemplateStyles:r1239543626">.mw-parser-output .reflist{margin-bottom:0.5em;list-style-type:decimal}@media screen{.mw-parser-output .reflist{font-size:90%}}.mw-parser-output .reflist .references{font-size:100%;margin-bottom:0;list-style-type:inherit}.mw-parser-output .reflist-columns-2{column-width:30em}.mw-parser-output .reflist-columns-3{column-width:25em}.mw-parser-output .reflist-columns{margin-top:0.3em}.mw-parser-output .reflist-columns ol{margin-top:0}.mw-parser-output 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a{background:url("//upload.wikimedia.org/wikipedia/commons/6/65/Lock-green.svg")right 0.1em center/9px no-repeat}.mw-parser-output .id-lock-limited.id-lock-limited a,.mw-parser-output .id-lock-registration.id-lock-registration a{background:url("//upload.wikimedia.org/wikipedia/commons/d/d6/Lock-gray-alt-2.svg")right 0.1em center/9px no-repeat}.mw-parser-output .id-lock-subscription.id-lock-subscription a{background:url("//upload.wikimedia.org/wikipedia/commons/a/aa/Lock-red-alt-2.svg")right 0.1em center/9px no-repeat}.mw-parser-output .cs1-ws-icon a{background:url("//upload.wikimedia.org/wikipedia/commons/4/4c/Wikisource-logo.svg")right 0.1em center/12px no-repeat}body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-free a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-limited a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-registration a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-subscription a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .cs1-ws-icon a{background-size:contain;padding:0 1em 0 0}.mw-parser-output .cs1-code{color:inherit;background:inherit;border:none;padding:inherit}.mw-parser-output .cs1-hidden-error{display:none;color:var(--color-error,#d33)}.mw-parser-output .cs1-visible-error{color:var(--color-error,#d33)}.mw-parser-output .cs1-maint{display:none;color:#085;margin-left:0.3em}.mw-parser-output .cs1-kern-left{padding-left:0.2em}.mw-parser-output .cs1-kern-right{padding-right:0.2em}.mw-parser-output .citation .mw-selflink{font-weight:inherit}@media screen{.mw-parser-output .cs1-format{font-size:95%}html.skin-theme-clientpref-night .mw-parser-output .cs1-maint{color:#18911f}}@media screen and (prefers-color-scheme:dark){html.skin-theme-clientpref-os .mw-parser-output .cs1-maint{color:#18911f}}</style><cite class="citation web cs1"><a rel="nofollow" class="external text" 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