@prefix adms: <http://www.w3.org/ns/adms#> .
@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix cheminf: <http://semanticscience.org/resource/CHEMINF_> .
@prefix chmo: <http://purl.obolibrary.org/obo/CHMO_> .
@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dct: <http://purl.org/dc/terms/> .
@prefix foaf: <http://xmlns.com/foaf/0.1/> .
@prefix ns1: <http://qudt.org/schema/qudt/> .
@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix sio: <http://semanticscience.org/resource/SIO_> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.14272/XNTHXMBESSQXJZ-UHFFFAOYSA-N/CHMO0000593> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/" ;
            dct:title "ChemDCAT-AP" ] ;
    dct:creator [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Peter Bäuerle" ] ;
    dct:description "dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)" ;
    dct:identifier "https://doi.org/10.14272/XNTHXMBESSQXJZ-UHFFFAOYSA-N/CHMO0000593" ;
    dct:issued "2025-08-30"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-12-03"^^xsd:date ;
    dct:publisher [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "http://purl.org/adms/publishertype/Academia-ScientificOrganisation" ;
                    skos:prefLabel "Academia/Scientific organisation" ] ;
            foaf:name "Chemotion - Repository " ] ;
    dct:subject <https://doi.org/10.14272/XNTHXMBESSQXJZ-UHFFFAOYSA-N/CHMO0000593#sample> ;
    dct:title "1H nuclear magnetic resonance spectroscopy (1H NMR)" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/XNTHXMBESSQXJZ-UHFFFAOYSA-N/CHMO0000593" ],
        [ a adms:Identifier ;
            dct:description "The id of this dataset within the NFDI4Chem Search Service (https://search.nfdi4chem.de/)" ;
            dct:title "Search Service ID" ;
            skos:notation "https://search.nfdi4chem.de/dataset/10-14272-xnthxmbessqxjz-uhfffaoysa-n-chmo0000593" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/XNTHXMBESSQXJZ-UHFFFAOYSA-N/CHMO0000593> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/XNTHXMBESSQXJZ-UHFFFAOYSA-N/CHMO0000593#measurement> .

chmo:0000593 a schema1:DefinedTerm ;
    schema1:name "1H nuclear magnetic resonance spectroscopy" .

<https://doi.org/10.14272/XNTHXMBESSQXJZ-UHFFFAOYSA-N/CHMO0000593#measurement> a chmo:0000593,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.14272/XNTHXMBESSQXJZ-UHFFFAOYSA-N/CHMO0000593#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/176528086> a chebi:23367 ;
    sio:000008 [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "XNTHXMBESSQXJZ-UHFFFAOYSA-N" ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C84H44S21" ],
        [ a <http://purl.allotrope.org/ontologies/result#AFR_0002409> ;
            dct:title "assigned exact mass" ;
            ns1:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ;
            ns1:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ;
            prov:value "1726.613160000002"^^xsd:float ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "c1csc(c1)c1sc(cc1c1ccc(s1)c1sc(cc1c1ccc(s1)c1ccc(s1)c1ccc(s1)c1cc(sc1c1ccc(s1)c1cc(sc1c1cccs1)c1cccs1)c1ccc(s1)c1cc(sc1c1cccs1)c1cccs1)c1ccc(s1)c1cc(sc1c1cccs1)c1cccs1)c1cccs1" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "3-[5-[5-[5-[2,5-bis[5-(2,5-dithiophen-2-ylthiophen-3-yl)thiophen-2-yl]thiophen-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis[5-(2,5-dithiophen-2-ylthiophen-3-yl)thiophen-2-yl]thiophene" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C84H44S21/c1-9-57(85-31-1)73-39-45(79(100-73)67-13-5-35-89-67)51-19-25-65(95-51)77-43-49(83(104-77)71-29-21-55(97-71)47-41-75(59-11-3-33-87-59)102-81(47)69-15-7-37-91-69)53-17-23-61(93-53)63-27-28-64(99-63)62-24-18-54(94-62)50-44-78(66-26-20-52(96-66)46-40-74(58-10-2-32-86-58)101-80(46)68-14-6-36-90-68)105-84(50)72-30-22-56(98-72)48-42-76(60-12-4-34-88-60)103-82(48)70-16-8-38-92-70/h1-44H" ] .

<https://www.chemotion-repository.net/inchikey/XNTHXMBESSQXJZ-UHFFFAOYSA-N/CHMO0000593> a foaf:Document .

<https://doi.org/10.14272/XNTHXMBESSQXJZ-UHFFFAOYSA-N/CHMO0000593#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/176528086> ;
    dct:title "evaluated sample" .