@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/CTFNDTHOKWBWIW-UOUCAVKCSA-N/CHMO0000595> 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 13C nuclear magnetic resonance spectroscopy (13C NMR)" ;
    dct:identifier "https://doi.org/10.14272/CTFNDTHOKWBWIW-UOUCAVKCSA-N/CHMO0000595" ;
    dct:issued "2025-11-20"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-11-23"^^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/CTFNDTHOKWBWIW-UOUCAVKCSA-N/CHMO0000595#sample> ;
    dct:title "13C nuclear magnetic resonance spectroscopy (13C NMR)" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/CTFNDTHOKWBWIW-UOUCAVKCSA-N/CHMO0000595" ],
        [ 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-ctfndthokwbwiw-uoucavkcsa-n-chmo0000595" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/CTFNDTHOKWBWIW-UOUCAVKCSA-N/CHMO0000595> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/CTFNDTHOKWBWIW-UOUCAVKCSA-N/CHMO0000595#measurement> .

chmo:0000595 a schema1:DefinedTerm ;
    schema1:name "13C nuclear magnetic resonance spectroscopy" .

<https://doi.org/10.14272/CTFNDTHOKWBWIW-UOUCAVKCSA-N/CHMO0000595#measurement> a chmo:0000595,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.14272/CTFNDTHOKWBWIW-UOUCAVKCSA-N/CHMO0000595#sample> .

<https://doi.org/10.14272/CTFNDTHOKWBWIW-UOUCAVKCSA-N/CHMO0000595#sample_compound> a chebi:23367 ;
    sio:000008 [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "CTFNDTHOKWBWIW-UOUCAVKCSA-N" ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C80H84N4S4" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C80H84N4S4/c1-9-17-29-57-61(33-21-13-5)77-65-49-45-53-41-42-54-46-50-66(82-74(54)73(53)81-65)79-63(35-23-15-7)59(31-19-11-3)71(87-79)39-27-28-40-72-60(32-20-12-4)64(36-24-16-8)80(88-72)68-52-48-56-44-43-55-47-51-67(83-75(55)76(56)84-68)78-62(34-22-14-6)58(30-18-10-2)70(86-78)38-26-25-37-69(57)85-77/h41-52H,9-24,29-36H2,1-8H3/b77-65-,78-67-,79-66-,80-68-" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CCCCc1c2-c3ccc4c(n3)c3nc(-c5sc(c(c5CCCC)CCCC)C#CC#Cc5sc(-c6nc7c8nc(-c9sc(C#CC#Cc(c1CCCC)s2)c(CCCC)c9CCCC)ccc8ccc7cc6)c(c5CCCC)CCCC)ccc3cc4" ],
        [ 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 "1229.8097600000012"^^xsd:float ] .

<https://www.chemotion-repository.net/inchikey/CTFNDTHOKWBWIW-UOUCAVKCSA-N/CHMO0000595> a foaf:Document .

<https://doi.org/10.14272/CTFNDTHOKWBWIW-UOUCAVKCSA-N/CHMO0000595#sample> a sio:001378 ;
    bfo:0000051 <https://doi.org/10.14272/CTFNDTHOKWBWIW-UOUCAVKCSA-N/CHMO0000595#sample_compound> ;
    dct:title "evaluated sample" .