@prefix ex: <https://kg.earthmetabolome.org/metrin/api/.well-known/examples/> .
@prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#> .
@prefix schema: <https://schema.org/> .
@prefix sh: <http://www.w3.org/ns/shacl#> .
@prefix spex:<https://purl.expasy.org/sparql-examples/ontology#> .

ex:002 a sh:SPARQLExecutable,
        sh:SPARQLSelectExecutable ;
    rdfs:comment "Among the structural annotations from Tabernaemontana coffeoides (Apocynaceae) seeds extract, which ones contain an aspidospermidine substructure?"@en ;
    sh:prefixes _:sparql_examples_prefixes ;
    sh:select """PREFIX rdfs: <http://www.w3.org/2000/01/rdf-schema#>
PREFIX wdt: <http://www.wikidata.org/prop/direct/>
PREFIX wd: <http://www.wikidata.org/entity/>
PREFIX sachem: <http://bioinfo.uochb.cas.cz/rdf/v1.0/sachem#>
PREFIX emi: <https://w3id.org/emi#>
PREFIX sosa: <http://www.w3.org/ns/sosa/>

SELECT DISTINCT ?ik2d ?smiles
WHERE {
    ?extract a emi:ExtractSample ;
        sosa:isSampleOf* ?organe .
    ?organe emi:inTaxon ?taxon .
    ?taxon rdfs:label "tabernaemontana coffeoides" .
    ?extract sosa:isFeatureOfInterestOf ?lcms .
    ?lcms sosa:hasResult ?feature_list .
    ?feature_list emi:hasLCMSFeature ?feature .
    ?feature emi:hasAnnotation ?annotation .
    ?annotation emi:hasChemicalStructure ?ik2d .
    ?ik2d a emi:InChIKey2D ;
        emi:hasSMILES ?smiles ;
        emi:isInChIKey2DOf ?ik .
    ?ik emi:isInChIKeyOf ?wd_id .
    SERVICE <https://idsm.elixir-czech.cz/sparql/endpoint/wikidata> {
        SELECT * WHERE {
            ?wd_id sachem:substructureSearch [
                sachem:query "CCC12CCCN3C1C4(CC3)C(CC2)NC5=CC=CC=C45" # Aspidospermidine scaffold
            ] .
        }
    }
}""" ;
    schema:target <https://kg.earthmetabolome.org/metrin/api/> ;
    spex:federatesWith <https://idsm.elixir-czech.cz/sparql/endpoint/wikidata> .