@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 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 obi: <http://purl.obolibrary.org/obo/OBI_> .
@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/IEOGWYQIGYTIBP-GULPDURKSA-N/additional> 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 additional

""" ;
    dct:identifier "https://doi.org/10.14272/IEOGWYQIGYTIBP-GULPDURKSA-N/additional" ;
    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/IEOGWYQIGYTIBP-GULPDURKSA-N/additional#sample> ;
    dct:title "additional" ;
    prov:wasGeneratedBy <https://doi.org/10.14272/IEOGWYQIGYTIBP-GULPDURKSA-N/additional#measurement> .

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

obi:0000070 a schema1:DefinedTerm ;
    schema1:name "additional" .

<https://doi.org/10.14272/IEOGWYQIGYTIBP-GULPDURKSA-N/additional#measurement> a obi:0000070,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/IEOGWYQIGYTIBP-GULPDURKSA-N/additional#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/73427461> a chebi:23367 ;
    sio:000008 [ 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 "542.4662200000001"^^xsd:float ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C30H28BrN3O2" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "ethyl (2S,4S,6S)-1-(4-bromophenyl)-4,6-bis(1H-indol-3-yl)piperidine-2-carboxylate" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "IEOGWYQIGYTIBP-GULPDURKSA-N" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CCOC(=O)[C@@H]1C[C@H](C[C@H](N1c1ccc(cc1)Br)c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C30H28BrN3O2/c1-2-36-30(35)29-16-19(24-17-32-26-9-5-3-7-22(24)26)15-28(34(29)21-13-11-20(31)12-14-21)25-18-33-27-10-6-4-8-23(25)27/h3-14,17-19,28-29,32-33H,2,15-16H2,1H3/t19-,28-,29-/m0/s1" ] .

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

<https://doi.org/10.14272/IEOGWYQIGYTIBP-GULPDURKSA-N/additional#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/73427461> ;
    dct:title "evaluated sample" .