@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/NSBNYIHABZXOMC-UHFFFAOYSA-N/CHMO0001150> a dcat:Dataset ;
    dcatap:applicableLegislation <https://doi.org/10.14272/NSBNYIHABZXOMC-UHFFFAOYSA-N/CHMO0001150#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--1H correlation spectroscopy (1H-1H COSY)" ;
    dct:identifier "https://doi.org/10.14272/NSBNYIHABZXOMC-UHFFFAOYSA-N/CHMO0001150" ;
    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/NSBNYIHABZXOMC-UHFFFAOYSA-N/CHMO0001150#sample> ;
    dct:title "1H--1H correlation spectroscopy (1H-1H COSY)" ;
    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-nsbnyihabzxomc-uhfffaoysa-n-chmo0001150" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/NSBNYIHABZXOMC-UHFFFAOYSA-N/CHMO0001150" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/NSBNYIHABZXOMC-UHFFFAOYSA-N/CHMO0001150> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/NSBNYIHABZXOMC-UHFFFAOYSA-N/CHMO0001150#measurement> .

chmo:0001150 a schema1:DefinedTerm ;
    schema1:name "1H–1H correlation spectroscopy" .

<https://doi.org/10.14272/NSBNYIHABZXOMC-UHFFFAOYSA-N/CHMO0001150#license_notspecified> a <http://data.europa.eu/eli/ontology#LegalResource> ;
    dct:title "License Not Specified" .

<https://doi.org/10.14272/NSBNYIHABZXOMC-UHFFFAOYSA-N/CHMO0001150#measurement> a chmo:0001150,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.14272/NSBNYIHABZXOMC-UHFFFAOYSA-N/CHMO0001150#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/176528079> a chebi:23367 ;
    sio:000008 [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C65H88N6S3/c1-5-9-13-17-21-25-31-48(32-26-22-18-14-10-6-2)47-70-56-41-58(51-35-29-33-49(39-51)53(43-66)44-67)72-62(56)64-60(70)61-65(74-64)63-57(42-59(73-63)52-36-30-34-50(40-52)54(45-68)46-69)71(61)55(37-27-23-19-15-11-7-3)38-28-24-20-16-12-8-4/h39-42,48,55H,5-38,47H2,1-4H3" ],
        [ 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 "1049.629420000002"^^xsd:float ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "NSBNYIHABZXOMC-UHFFFAOYSA-N" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CCCCCCCCC(Cn1c2cc(sc2c2c1c1c(s2)c2c(n1C(CCCCCCCC)CCCCCCCC)cc(s2)C1=CC(=C(C#N)C#N)CCC1)C1=CC(=C(C#N)C#N)CCC1)CCCCCCCC" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "2-[3-[14-[3-(dicyanomethylidene)cyclohexen-1-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]cyclohex-2-en-1-ylidene]propanedinitrile" ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C65H88N6S3" ] .

<https://www.chemotion-repository.net/inchikey/NSBNYIHABZXOMC-UHFFFAOYSA-N/CHMO0001150> a foaf:Document .

<https://doi.org/10.14272/NSBNYIHABZXOMC-UHFFFAOYSA-N/CHMO0001150#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/176528079> ;
    dct:title "evaluated sample" .