ChemDB / Supplements / Implementation: System Implementation Materials
Supplements		Download		Implementation		Analysis

Database Schema Diagram Description Source: Vendors and other sources of chemical information. ChemicalMix: Individual records available from sources. These may not be individual chemicals, but rather a mixture of chemicals available as a unit. Source2ChemicalMix: Resolution table between sources and chemical mixes. This accounts for multiple sources providing the same chemical mixtures, without storing redundant data. Annotation: High-level chemical annotations that the sources provide, likely extracted from SD Tags of the SDF molecule files the source data came from. These are the secondary annotations which vary depending on the source. Chemical: Individual chemical components of chemical mixes that cannot be further resolved into components. These include the derived primary annotations which are pre-computed and stored in the database to facilitate future searches and computations. MixtureComponent: Similar to Source2ChemicalMix, resolution table between ChemicalMix and Chemical, to avoid storage of redundant Chemical information. Isomer3d: Stereochemistry specific chemical representations with predicted 3D structural information / atom coordinates. Multiple 3D conformation records may exist here for any single record in the Chemical table, one for every possible isomeric configuration the chemical can exist in. Sources Abbreviation Name URL ACBBLOCKS ACB BLOCKS http://www.acbblocks.com/ ACCCORP None None ACD ACD/LABS http://www.acdlabs.com/download/db/chemfold.html ACDISC_MEGxm AnalytiCon Discovery microbial compounds http://www.ac-discovery.com/ ACDISC_MEGxp AnalytiCon Discovery plant derived compounds http://www.ac-discovery.com/ ACDISC_NATx None http://www.ac-discovery.com/ ACIC ACIC Fine Chemicals http://www.acic.com/01_home/home.html ACROS ACROS Organics http://www.acros.be/ AEROJET Aerojet Fine Chemicals http://www.aerojetfinechemicals.com/contact.html AIMS Aims Fine Chemicals http://www.aimsfc.com/ AKOS AKos GmbH www.ryansci.com ALBANY Albany Molecular Research, Inc. http://www.organichem.com/ ALBEMARLE Albemarle Corp. http://www.albemarle.com/mainfrm.htm ALDRICH Sigma Aldrich http://www.sigmaaldrich.com ALFA Alfa Aesar http://www.alfa.com/ALF/alfa_aesar.htm AMBINTER Ambinter http://www.ambinter.com AMICBASE AMICBASE http://www.reviewscience.com/ ANALYTICON Analyticon Discovery GmbH, Potsdam http://www.ac-discovery.com AQCHEM AQCHEM LLC http://www.aqchem.com/ ARCH Arch Chemicals Inc http://www.archchemicals.com/Fed/ ARKEMA Arkema inc. http://www.arkemainc.com/index.cfm ARRAYBIOPHARMA Array BioPharma http://www.arraybiopharma.com ASHLAND Ashland Chemical Co. http://www.ashchem.com/adc/chemicals/ ASINEX ASINEX http://www.asinex.com/ ASTATECH None http://www.astatechinc.com/ AURORA Aurora Fine Chemicals, Ltd http://www.aurorafinechemicals.com AVECIA Avecia http://www.avecia.com/ AnalytiCon AnalytiCon Discovery GmbH http://www.ac-discovery.com/ BAYER Bayer http://www.bayerus.com BENZOINV BENZOINV http://www.cheminformatics.org/datasets/ BINDINGDB BindingDB http://www.bindingdb.org/bind/index.jsp BIOCYC Biocyc http://biocyc.org/ BIONET BIONET http://www.bionetonline.org BOEHRINGER Boehringer Ingelheim http://www.boehringer-ingelheim.com/corporate/home/home.asp BOHMSERIN BOHMSERIN http://www.cheminformatics.org/datasets/ BORDEN Borden Chemicals http://www.bordenchem.com/home.asp CACO-2 CACO-2 http://www.cheminformatics.org/datasets/ CAMBRIDGE Cambridge Structure Database http://www.ccdc.cam.ac.uk/products/csd/ CARUS Carus Chemical Company http://www.caruschem.com/index.htm CELANASE Celanase http://www.celanese.com/index/celanese_home.htm CGX ComGenix http://www.comgenix.com CGX_UCI ComGenix http://www.comgenix.com CHEMBANK ChemBank http://chembank.broad.harvard.edu/ CHEMBANK_BIOACT None http://chembank.broad.harvard.edu/ CHEMBRIDGE Chembridge Corporation http://www.chembridge.com/ CHEMDIV ChemDiv http://www.chemdiv.com CHEMEXPER Chemexper chemical directory http://www.chemexper.com/ CHEMICALBLOCK CHEMICAL BLOCK www.chemblock.com CHEMID ChemID Advanced http://chem.sis.nlm.nih.gov/chemidplus/ CHEMPDB EMBL EBI http://www.ebi.ac.uk CHEMSERV Chemical Services Limited http://www.chemserve.co.za/Projects/Chemserve/Chemserveh.nsf/Default?OpenFrameSet CHESS CHESS CHEMICALS http://www.chess-chem.com/ CHIMMED Chimmed http://www.chimmed.ru/ CHS None None COMBIBLOCKS COMBIBLOCKS http://www.combiblocks.com/ COMGENEX ComGenix http://www.comgenex.com/cgi-bin/index.php CYTEC Cytec http://www.cytec.com/index.shtm CYTOCHROME CYTOCHROME http://www.cheminformatics.org/datasets/ DAIICHI Daiichi Fine Chemicals http://www.daiichi-fcj.co.jp/en/home.html DALTON Dalton http://www.dalton.com/about/productlist.htm DEGUSSA Degussa http://www.degussa.com/en/home.html DOW Dow Chemical Company http://www.dow.com/homepage/index.html DRUGBANK DRUGBANK FDA APPROVED None DSC DigitalChem http://digitalchem.com DSSTOX_CPDBDG EPA/NHEERL http://www.epa.gov/nheerl/dsstox/ DSSTOX_CPDBHA EPA/NHEERL http://www.epa.gov/nheerl/dsstox/ DSSTOX_CPDBPR EPA/NHEERL http://www.epa.gov/nheerl/dsstox/ DSSTOX_CPDBRM EPA/NHEERL http://www.epa.gov/nheerl/dsstox/ DSSTOX_CPDBRM_D EPA/NHEERL http://www.epa.gov/nheerl/dsstox/ DSSTOX_DBPCAN EPA/NHEERL http://www.epa.gov/nheerl/dsstox/ DSSTOX_EPAFHM EPA/NHEERL http://www.epa.gov/nheerl/dsstox/ DSSTOX_EPAFHM_D EPA/NHEERL http://www.epa.gov/nheerl/dsstox/ DSSTOX_NCTRER EPA/NHEERL http://www.epa.gov/nheerl/dsstox/ DSSTOX_NCTRER_3 EPA/NHEERL http://www.epa.gov/nheerl/dsstox/ DSSTOX_NCTRER_D EPA/NHEERL http://www.epa.gov/nheerl/dsstox/ DTP Developmental Theropeudics Program http://dtp.nci.nih.gov/helpdesk.html EASTMAN Eastman http://www.eastman.com/ EMBL_EBL European Bioinformatics Institute http://www.ebi.ac.uk/chebi/ EMC MicroCollections http://www.microcollections.de ENAMINE ENAMINE http://www.enamine.net/ ENDOTHERM Endotherm_General-Catalog http://www.endotherm-lsm.com/ ENGELHARD Engelhard http://www.engelhard.com/Lang1 EQUISTAR Equistar Chemical Corp http://www.equistar.com/html/Contact/contact_petrochemicals.htm EVOTEC Evotec technologies http://www.evotec.com/opencms/export/evotec/en/index.html FARCHEMIA Farchemia http://www.farchemia.it/index.htm FDA_APPROV_DRUG FDA APPROVED DRUGS http://chembank.broad.harvard.edu/ FDA_LIVER FDA Adverse Effects http://www.multicase.com/products/prod093.htm FERRO Ferro http://www.ferro.com/ FINE Fine Chemicals Inc http://www.finechemicalsinc.com/ FIRSTCHEM First Chemical Corp http://www.firstchem.com/ FISCHER Fisher Scientific https://www1.fishersci.com/chemical/index.jsp FLINT Flint Ink Corp http://www.flintink.com/flintinkweb.nsf/index FLOUROUS Flourous Technologies http://fluorous.com/index2.html FMC FMC corp http://www.fmc.com/ FRONTIER Frontier Scientific http://www.frontiersci.com/ GRACE Grace http://www.grace.com/ GREATLAKES Great Lakes Chemical Corp http://www.e1.greatlakes.com/corp/common/jsp/index.jsp HB_FULLER HB Fuller Company http://www.hbfuller.com/ HIV HIV/OI Chemical Biological Database http://chemdb2.niaid.nih.gov/struct_search/default.html HMDB Human Metabolome Database http://www.hmdb.ca/ IFLAB LIFE CHEMICALS http://www.lifechemicals.com INFARMATIK InFarmatik, Inc. http://www.infarmatik.com/ INTERCHIM Interchim http://www.interchim.com INVISTA Invista http://www.invista.com/ IOC IOC http://www.ioc.ac.ru JTBAKER J.T. Baker http://www.jtbaker.com/ KATRITZKY KATRITZKY http://www.chem.ufl.edu/katritzky.html KEGG KEGG: Kyoto Encyclopedia of Genes and Genomes http://www.kegg.com KEYORGANICS Key Organics http://www.keyorganics.ltd.uk LABOTEST LaboTest http://www.labotest.com/ LANCASTER Lancaster Synthesis http://www.lancastersynthesis.com/index.htm LIFE Life Chemicals Inc http://www.lifechemicals.com/eng/ LUBRIZOL Lubrizol http://corporate.lubrizol.com/default.asp MALLINCKRODT Mallinckrodt http://www.mallchem.com/prodlit/prod_lit.asp MATRIX Matrix Scientific http://www.matrixscientific.com MATRIX_LABS Matrix Laboratories http://www.matrixlabsindia.com/index.html MAYBRIDGE Maybridge http://www.maybridge.com MCL None None MDPI Molecular Diversity Preservation International http://www.mdpi.org MDSI MicroSource Discovery Systems, Inc. http://www.msdiscovery.com/ MENAI MENAI http://www.ryansci.com/mendb02.shtml MICROSCOPY Electron Microscopy Sciences http://www.emsdiasum.com/ems/default.html MILLENNIUM Millennium Chemicals http://www.millenniumchem.com/Channels/ MITSUI Mitsui Chemicals, America http://www.mitsuichemicals.com/index.htm MIT_BROAD Broad Institute of MIT and Harvard http://www.broad.mit.edu MPBIO MPBiomedicals http://www.mpbio.com MPBiomedicals MPBiomedicals http://www.mpbio.com MURTY Murty Pharmaceuticals Incorporated http://www.mpirx.com/ NALCO Nalco Company http://www.nalco.com/ASP/index.asp NANOSYN NANOSYN http://www.nanosyn.com NCI NCI http://cactus.nci.nih.gov/ncidb2/download.html NCI_AIDO99 NCI http://cactus.nci.nih.gov/ncidb2/download.html NEO_MPS NeoMPS http://www.neomps.com NIST National Institute of Standards and Technology http://www.nist.gov/srd/nist1a.htm NOBEL Akzo Nobel Chemicals Inc. http://www.akzonobel.com/ NOVEON Noveon Performance Coatings http://www.noveoncoatings.com/ NUTRITION Nutritional Laboratories International http://www.nutritionallabs.com/ OAKWOOD Oakwood Products, Inc. http://www.oakwoodchemical.com/ OLIN Olin online http://www.olin.com/ OTAVA Otava http://www.otava.com.ua PARACHEM ParaChem http://www.parchem.com/ PATTERSON Patterson http://www.cheminformatics.org/datasets/ PEAKDALE Peakdale Molecular http://www.peakdale.co.uk/ PFALTZ Pfaltz & Bauer http://www.pfaltzandbauer.com PHARMEKS PHARMEKS, LTD. http://www.pharmeks.com/ PI P I Industries http://www.piindustries.com/ PPG PPG Industries http://corporateportal.ppg.com/ppg/ PUBCHEM None http://pubchem.ncbi.nlm.nih.gov/ PUBCHEM0 Compound_0 www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound REICHHOLD Reichhold http://www.reichhold.com/ ROHM Rohm and Haas Company http://www.rohmhaas.com/ RYAN Ryan Scientific, Inc http://www.ryansci.com R_ORGANICS Research Organics http://resorg.com/body.cfm SASOL Sasol www.sasol.com SEQUOIA Sequoia Sciences http://www.sequoiasciences.com/ SHOKUBAI Nippon Shokubai Co. Ltd. http://www.shokubai.co.jp/english/e_index.htm SINOFLUORO Shanghai Sinofluoro Scientific Co., Ltd http://www.sinofluoro.com/ SOLUTIA Solutia Inc. http://www.solutia.com SPECS SPECS http://www.specs.net SPECTRUM Spectrum Info http://www.kv.ukrtel.net STARCH National Starch & Chemical http://www.nationalstarch.com/ STEROIDS STEROIDS http://www.cheminformatics.org/datasets/ SUMIMOTO Sumimoto Chemical http://www.sumitomo-chem.co.jp/english/index.html SUN Sun Chemical http://www.sunchemical.com/ SYNCHEM SYNCHEM http://www.synchem.com SYNPHA SynphaBase AG http://synphabase.com TCI TCI America http://www.tciamerica.com/ TERPENE Nippon Terpene Chemicals, Inc http://www.nipponterpene.co.jp/english/ TIMTEC TimTec http://www.timtec.net TOCRIS TOCRIS http://www.tocris.com TORAY Toray http://www.toray.com/index.html TORCAN Torcan http://www.avecia.com/pharms/early_phase/torcan/ TOSLAB TOSLab http://www.toslab.com TOXICOLOGY_NTP Predictive Toxicology http://www.predictive-toxicology.org/data/ntp/ TRACTUS Tractus Company Limited http://www.tractuschem.com TRANSWORLD Transworld Chemical http://www.transworldresearch.com TRC TORONTO RESEARCH CANADA http://www.trc-canada.com TRIPOS TRIPOS http://www.tripos.com TROY Troy Corporation http://www.troycorp.com/ TYGER Tyger Scientific Inc. http://www.tygersci.com UCI UCI Chemical Library UNLEASHED Unleashed Informatics http://www.unleashedinformatics.com/index.php?pg=home UOP UOP http://www.uop.com/index.html UORSY UkrOrgSynthesis Ltd. www.ukrorgsynth.com UPSTATE Upstate http://www.upstate.com VISKAZE Viskaze http://www.viskase.com/ VITASMLAB Vitas-M Laboratory http://www.vitasmlab.com WORLD None None ZELINSKY ZELINSKY http://www.zelinsky.ru ZEON Zeon http://www.zeon.co.jp/index_e.html drugbank DrugBank http://www.drugbank.ca/ pubchem Compound_00000001_00025000 www.ncbi.nlm.nih.gov/sites/entrez?db=pccompound

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