@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 dcatap: <http://data.europa.eu/r5r/> .
@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/KUOCHNVVGBIYKU-UHFFFAOYSA-N/CHMO0000593> a dcat:Dataset ;
    dcatap:applicableLegislation <https://doi.org/10.14272/KUOCHNVVGBIYKU-UHFFFAOYSA-N/CHMO0000593#license_notspecified> ;
    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/KUOCHNVVGBIYKU-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/KUOCHNVVGBIYKU-UHFFFAOYSA-N/CHMO0000593#sample> ;
    dct:title "1H nuclear magnetic resonance spectroscopy (1H NMR)" ;
    adms:identifier [ 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-kuochnvvgbiyku-uhfffaoysa-n-chmo0000593" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/KUOCHNVVGBIYKU-UHFFFAOYSA-N/CHMO0000593" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/KUOCHNVVGBIYKU-UHFFFAOYSA-N/CHMO0000593> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/KUOCHNVVGBIYKU-UHFFFAOYSA-N/CHMO0000593#measurement> .

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

<https://doi.org/10.14272/KUOCHNVVGBIYKU-UHFFFAOYSA-N/CHMO0000593#license_notspecified> a <http://data.europa.eu/eli/ontology#LegalResource> ;
    dct:title "License Not Specified" .

<https://doi.org/10.14272/KUOCHNVVGBIYKU-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/KUOCHNVVGBIYKU-UHFFFAOYSA-N/CHMO0000593#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/176528077> a chebi:23367 ;
    sio:000008 [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CCCCCCCCC(Cn1c2cc(sc2c2c1c1c(s2)c2c(n1C(CCCCCCCC)CCCCCCCC)cc(s2)c1cc(c(s1)C=C(C#N)C#N)CCCCCC)c1cc(c(s1)C=C(C#N)C#N)CCCCCC)CCCCCCCC" ],
        [ 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 "1249.9934600000017"^^xsd:float ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "2-[[5-[14-[5-(2,2-dicyanoethenyl)-4-hexylthiophen-2-yl]-17-heptadecan-9-yl-3-(2-octyldecyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]methylidene]propanedinitrile" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C75H104N6S5/c1-7-13-19-25-29-33-39-56(40-34-30-26-20-14-8-2)55-80-62-49-68(66-47-59(41-35-23-17-11-5)64(82-66)45-57(51-76)52-77)84-72(62)74-70(80)71-75(86-74)73-63(81(71)61(43-37-31-27-21-15-9-3)44-38-32-28-22-16-10-4)50-69(85-73)67-48-60(42-36-24-18-12-6)65(83-67)46-58(53-78)54-79/h45-50,56,61H,7-44,55H2,1-6H3" ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C75H104N6S5" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "KUOCHNVVGBIYKU-UHFFFAOYSA-N" ] .

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

<https://doi.org/10.14272/KUOCHNVVGBIYKU-UHFFFAOYSA-N/CHMO0000593#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/176528077> ;
    dct:title "evaluated sample" .