@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/PTMADZRDNYDXTM-UHFFFAOYSA-N/CHMO0001146> a dcat:Dataset ;
    dcatap:applicableLegislation <https://doi.org/10.14272/PTMADZRDNYDXTM-UHFFFAOYSA-N/CHMO0001146#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--13C heteronuclear single quantum coherence (1H-13C HSQC)" ;
    dct:identifier "https://doi.org/10.14272/PTMADZRDNYDXTM-UHFFFAOYSA-N/CHMO0001146" ;
    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/PTMADZRDNYDXTM-UHFFFAOYSA-N/CHMO0001146#sample> ;
    dct:title "1H--13C heteronuclear single quantum coherence (1H-13C HSQC)" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/PTMADZRDNYDXTM-UHFFFAOYSA-N/CHMO0001146" ],
        [ 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-ptmadzrdnydxtm-uhfffaoysa-n-chmo0001146" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/PTMADZRDNYDXTM-UHFFFAOYSA-N/CHMO0001146> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/PTMADZRDNYDXTM-UHFFFAOYSA-N/CHMO0001146#measurement> .

chmo:0001146 a schema1:DefinedTerm ;
    schema1:name "1H–13C heteronuclear single quantum coherence" .

<https://doi.org/10.14272/PTMADZRDNYDXTM-UHFFFAOYSA-N/CHMO0001146#license_notspecified> a <http://data.europa.eu/eli/ontology#LegalResource> ;
    dct:title "License Not Specified" .

<https://doi.org/10.14272/PTMADZRDNYDXTM-UHFFFAOYSA-N/CHMO0001146#measurement> a chmo:0001146,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.14272/PTMADZRDNYDXTM-UHFFFAOYSA-N/CHMO0001146#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/118282161> a chebi:23367 ;
    sio:000008 [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-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]-3-hexylthiophen-2-yl]methylidene]propanedinitrile" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CCCCC(Cn1c2cc(sc2c2c1c1c(s2)c2c(n1CC(CCCC)CC)cc(s2)c1cc(c(s1)c1cc(c(s1)C=C(C#N)C#N)CCCCCC)CCCCCC)c1cc(c(s1)c1cc(c(s1)C=C(C#N)C#N)CCCCCC)CCCCCC)CC" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C76H94N6S7/c1-9-17-23-27-33-55-39-67(83-61(55)37-53(45-77)46-78)71-57(35-29-25-19-11-3)41-63(85-71)65-43-59-73(87-65)75-69(81(59)49-51(15-7)31-21-13-5)70-76(89-75)74-60(82(70)50-52(16-8)32-22-14-6)44-66(88-74)64-42-58(36-30-26-20-12-4)72(86-64)68-40-56(34-28-24-18-10-2)62(84-68)38-54(47-79)48-80/h37-44,51-52H,9-36,49-50H2,1-8H3" ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C76H94N6S7" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "PTMADZRDNYDXTM-UHFFFAOYSA-N" ],
        [ 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 "1316.0547600000016"^^xsd:float ] .

<https://www.chemotion-repository.net/inchikey/PTMADZRDNYDXTM-UHFFFAOYSA-N/CHMO0001146> a foaf:Document .

<https://doi.org/10.14272/PTMADZRDNYDXTM-UHFFFAOYSA-N/CHMO0001146#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/118282161> ;
    dct:title "evaluated sample" .