@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix chemdcatap: <https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/> .
@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 xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.14272/CUVCCIOSRGCLAX-UHFFFAOYSA-N/IR> a dcat:Dataset,
        chemdcatap:SubstanceSampleCharacterizationDataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:identifier <https://docs.nmrxiv.org/submission-guides/data-model/spectra.html> ] ;
    dct:description """dataset for infrared absorption spectroscopy (IR)

""" ;
    dct:identifier "https://doi.org/10.14272/CUVCCIOSRGCLAX-UHFFFAOYSA-N/IR" ;
    dct:language <http://id.loc.gov/vocabulary/iso639-1/en> ;
    dct:publisher <https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> ;
    dct:subject <https://doi.org/10.14272/CUVCCIOSRGCLAX-UHFFFAOYSA-N/IR#sample> ;
    dct:title "infrared absorption spectroscopy (IR)" ;
    prov:wasGeneratedBy <https://doi.org/10.14272/CUVCCIOSRGCLAX-UHFFFAOYSA-N/IR#measurement> .

<http://id.loc.gov/vocabulary/iso639-1/en> a dct:LinguisticSystem .

chmo:0000630 a schema1:DefinedTerm ;
    schema1:name "infrared absorption spectroscopy" .

<https://doi.org/10.14272/CUVCCIOSRGCLAX-UHFFFAOYSA-N/IR#measurement> a chmo:0000630,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/CUVCCIOSRGCLAX-UHFFFAOYSA-N/IR#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/138453629> a chebi:23367 ;
    sio:000008 [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C58H34ClN7O" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "CUVCCIOSRGCLAX-UHFFFAOYSA-N" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "ClCc1nnc(o1)c1c(n2c3ccccc3c3c2cccc3)c(n2c3ccccc3c3c2cccc3)c(c(c1n1c2ccccc2c2c1cccc2)C#N)n1c2ccccc2c2c1cccc2" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "2,3,4,6-tetra(carbazol-9-yl)-5-[5-(chloromethyl)-1,3,4-oxadiazol-2-yl]benzonitrile" ],
        [ 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 "880.3898600000005"^^xsd:float ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C58H34ClN7O/c59-33-52-61-62-58(67-52)53-54(63-44-25-9-1-17-35(44)36-18-2-10-26-45(36)63)43(34-60)55(64-46-27-11-3-19-37(46)38-20-4-12-28-47(38)64)57(66-50-31-15-7-23-41(50)42-24-8-16-32-51(42)66)56(53)65-48-29-13-5-21-39(48)40-22-6-14-30-49(40)65/h1-32H,33H2" ] .

<https://search.nfdi4chem.de/organization/5d8cf908-018e-4085-886f-62c28ac9772a> a foaf:Organization ;
    foaf:name "Chemotion - Repository " .

<https://doi.org/10.14272/CUVCCIOSRGCLAX-UHFFFAOYSA-N/IR#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/138453629> ;
    dct:title "evaluated sample" .