Substance

https://gsrs.ncats.nih.gov/api/v1/substances/{ ?approvalID }

Molecular Structure

https://gsrs.ncats.nih.gov/api/v1/substances/{ ?structureID }/structure

Update later to https://data.pistoiaalliance.org/structure/{ ?structureID }

Registered Identifier

https://data.pistoiaalliance.org/id/{ ?CodeSystemWithoutSpace }/{ ?CodeWithoutSpace }

Contextual Name

https://gsrs.ncats.nih.gov/api/v1/substances/{ ?approvalID }/{?NameUuid}

Moiety Role

https://data.pistoiaalliance.org/role/{?SourceSubstanceApprovalID}_MoietyRole_FDA_general_{?RelatedSubstanceApprovalID}

substanceClass: "chemical" 

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/ChemicalSubstance

substanceClass: "protein" 

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/ProteinSubstance

substanceClass: "nucleicAcid" 

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/NucleicAcidSubstance

substanceClass: "mixture" 

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Mixture

substanceClass: "polymer" 

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/PolymerSubstance

substanceClass: "structurallyDiverse" 

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/StructurallyDiverseSubstance

substanceClass: "specifiedSubstance" 

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/SpecifiedSubstance

not included in data

substanceClass: "specifiedSubstanceG1" 

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/SpecifiedSubstanceGroup1

substanceClass: "specifiedSubstanceG2" 

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/SpecifiedSubstanceGroup2

not included in data

substanceClass: "specifiedSubstanceG3" 

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/SpecifiedSubstanceGroup3

not included in data

substanceClass: "specifiedSubstanceG4" 

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/SpecifiedSubstanceGroup4

not included in data

substanceClass: "concept"

n.a. as still not in IDMP-O and no data in GSRS

not included in data

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Substance

Fallback if no substanceClass of the above matched

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/MolecularStructure

https://www.omg.org/spec/Commons/RegistrationAuthorities/RegisteredIdentifier

https://www.omg.org/spec/Commons/ContextualDesignators/ContextualName

stereochemistry: "ABSOLUTE"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-Absolute

stereochemistry: "ACHIRAL"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-Achiral

stereochemistry: "AXIAL"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-Axial

stereochemistry: "AXIAL R"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-AxialR

stereochemistry: "AXIAL S"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-AxialS

stereochemistry: "CHIRAL"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-Chiral

stereochemistry: "CIS"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-Cis

stereochemistry: "EPIMERIC"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-Epimeric

stereochemistry: "MESO"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-Meso

stereochemistry: "MIXED"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-Mixed

stereochemistry: "OCTAHEDRAL 12"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-Octahedral12

stereochemistry: "OCTAHEDRAL 22"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-Octahedral22

stereochemistry: "OCTAHEDRAL 21"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-Octahedral21

stereochemistry: "RACEMIC"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-Racemic

stereochemistry: "SQUARE PLANAR 1"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-SquarePlanar1

stereochemistry: "SQUARE PLANAR 2"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-SquarePlanar2

stereochemistry: "SQUARE PLANAR 3"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-SquarePlanar3

stereochemistry: "SQUARE PLANAR 4"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-SquarePlanar4

stereochemistry: "TETRAHEDRAL"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-Tetrahedral

stereochemistry: "TRANS"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-Trans

stereochemistry: "UNKNOWN"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/Stereochemistry-Unknown

nameType: "bn"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/SubstanceNameClassifier-BrandName

nameType: "cd"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/SubstanceNameClassifier-CompanyCode

nameType: "cn"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/SubstanceNameClassifier-CommonName

nameType: "of"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/SubstanceNameClassifier-OfficialName

nameType: "sys"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/SubstanceNameClassifier-SystematicName

relationshipType: "ACTIVE MOIETY"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/RegulatoryContext-FoodAndDrugAdministrationGeneral

relationshipType: "ACTIVE MOIETY (FOR EXCLUSIVITY)"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/RegulatoryContext-FoodAndDrugAdministrationPatentExclusive

codeSystem: "CHEMBL"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/ChemblDatabase

codeSystem: "CAS"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/ChemicalAbstractsService

codeSystem: "WHO-ATC"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/AnatomicalTherapeuticChemicalClassificationSystem

codeSystem: "WHO-ESSENTIAL MEDICINES LIST"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/WorldHealthOrganizationRegistrationAuthority

codeSystem: "WHO-SDG"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/WorldHealthOrganizationRegistrationAuthority

codeSystem: "WHO-VATC"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/WorldHealthOrganizationRegistrationAuthority

codeSystem: "AUSTRALIAN PLANT NAME INDEX"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/AustralianPlantNameIndex

codeSystem: "CHEBI"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/ChemicalEntitiesOfBiologicalInterest

codeSystem: "CODEX ALIMENTARIUS (GSFA)"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/CodexGeneralStandardForFoodAdditivesOnlineDatabase

codeSystem: "DRUG BANK"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/DrugBank

codeSystem: "ECHA (EC/EINECS)"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/EuropeanInventoryOfExistingCommercialChemicalSubstances

codeSystem: "JECFA EVALUATION"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/EvaluationsOfTheJointExpertCommitteeOnFoodAdditives

codeSystem: "JECFA MONOGRAPH"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/EvaluationsOfTheJointExpertCommitteeOnFoodAdditives

codeSystem: "GRIN"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/GermplasmResourcesInformationNetwork

codeSystem: "ITIS"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/IntegratedTaxonomicInformationSystem

codeSystem: "KEGG"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/KyotoEncyclopediaOfGenesAndGenomes

codeSystem: "LIVERTOX"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/LiverTox

codeSystem: "MESH"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/MedicalSubjectHeadings

codeSystem: "MERCK"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/MerckIndexOnline

codeSystem: "NCI_THESAURUS"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/NationalCancerInstituteThesaurus

codeSystem: "GENE"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/NationalCenterForBiotechnologyInformationGeneDatabase

codeSystem: "NCBI TAXONOMY"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/NationalCenterForBiotechnologyInformationTaxonomyDatabase 

codeSystem: "NDF-RT"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/NationalDrugFileReferenceTerminology

codeSystem: "EPA PESTICIDE CODE"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/PesticideProductInformationSystem

codeSystem: "USDA PLANTS"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/PlantListOfAcceptedNomenclatureTaxonomyAndSymbols

codeSystem: "PUBCHEM"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/PubChem

codeSystem: "USP-MC MONOGRAPH"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/USPharmacopeiaMedicinesCompendium

codeSystem: "USP-MC VALIDATION RPT"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/USPharmacopeiaMedicinesCompendium

codeSystem: "UNIPROT"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/UniProt

codeSystem: "UCSF-FDA TRANSPORTAL"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/UniversityOfCaliforniaSanFrancisoFederalDrugAdministrationTransport

codeSystem: "WHO INTERNATIONAL PHARMACOPOEIA"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/WorldHealthOrganizationInternationalPharmacopoeia

codeSystem: "CLINICAL_TRIALS.GOV"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/ClinicalTrialsGov

codeSystem: "COSMETIC INGREDIENT REVIEW (CIR)"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/CosmeticIngredientReviewDatabase

codeSystem: "EVMPD"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/EuropeanMedicinesAgencyRegistrationAuthority

codeSystem: "EMA ASSESSMENT REPORTS"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/EuropeanMedicinesAgency

codeSystem: "EMA VETERINARY ASSESSMENT REPORTS"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/EuropeanMedicinesAgency

codeSystem: "FDA ORPHAN DRUG"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/FoodAndDrugAdministrationRegistrationAuthority

codeSystem: "FDA UNII"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/FoodAndDrugAdministrationRegistrationAuthority

codeSystem: "UNII"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/FoodAndDrugAdministrationRegistrationAuthority

codeSystem: "INN"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-RegistrationAuthorities/InternationalNonproprietaryName

Check source: Is this MedNet INN?

chemical substance → approvalID

https://www.omg.org/spec/Commons/TextDatatype/hasTextValue

chemical substance → substanceClass

http://www.w3.org/1999/02/22-rdf-syntax-ns#type

chemical substance → structure → smiles

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/hasSMILESValue

chemical substance → structure → id

idmp-sub:hasDefiningStructure

Build structure URI with the ID

<https://data.pistoiaalliance.org/idmp/gsrs/structure/{ ?structureID }> a idmp-sub:MolecularStructure ;

chemical substance → structure → formula

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/hasDefiningMolecularFormula

chemical substance → structure → formula

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/hasDefiningMolecularFormulaByMoiety

when a structure formula contains ".". E.g., C9H7INO3.Na

chemical substance → structure → stereochemistry

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/hasDefiningStereochemistry

chemical substance → structure → mwt

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/hasDefiningMolecularWeight

chemical substance → moieties → hash

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/hasMoiety

Build URI with the hash

<https://gsrs.ncats.nih.gov/api/v1/substances/moieties({ ?moietyHash }>)

chemical substance → relationships → type: "ACTIVE MOIETY"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/hasActiveMoiety

chemical substance → relationships → type: "ACTIVE MOIETY (FOR EXCLUSIVITY)"

https://spec.pistoiaalliance.org/idmp/ontology/ISO/ISO11238-Substances/hasActiveMoiety

chemical substance → relationships → type: "INHIBITOR->TARGET"