@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/LWKAZZLXGDNWMV-UHFFFAOYSA-N/CHMO0000593> 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 1H nuclear magnetic resonance spectroscopy (1H NMR)

""" ;
    dct:identifier "https://doi.org/10.14272/LWKAZZLXGDNWMV-UHFFFAOYSA-N/CHMO0000593" ;
    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/LWKAZZLXGDNWMV-UHFFFAOYSA-N/CHMO0000593#sample> ;
    dct:title "1H nuclear magnetic resonance spectroscopy (1H NMR)" ;
    prov:wasGeneratedBy <https://doi.org/10.14272/LWKAZZLXGDNWMV-UHFFFAOYSA-N/CHMO0000593#measurement> .

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

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

<https://doi.org/10.14272/LWKAZZLXGDNWMV-UHFFFAOYSA-N/CHMO0000593#measurement> a chmo:0000593,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/LWKAZZLXGDNWMV-UHFFFAOYSA-N/CHMO0000593#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/172677571> a chebi:23367 ;
    sio:000008 [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "Fc1cc2/C/3=N/c4c5c(ccc(c5c5n4[Zn]n4/c(=N\\C(=N3)c2cc1F)/c1c(ccc(c1/c/4=N/C1=N/C(=N\\5)/c2cc(F)c(cc12)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C64H20F28N8.Zn/c65-41-17-37-38(18-42(41)66)51-93-49(37)95-53-45-33(21-5-25(57(69,70)71)13-26(6-21)58(72,73)74)1-2-34(22-7-27(59(75,76)77)14-28(8-22)60(78,79)80)46(45)54(99-53)96-50-39-19-43(67)44(68)20-40(39)52(94-50)98-56-48-36(24-11-31(63(87,88)89)16-32(12-24)64(90,91)92)4-3-35(47(48)55(97-51)100-56)23-9-29(61(81,82)83)15-30(10-23)62(84,85)86;/h1-20H;/q-2;+2" ],
        [ 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 "1498.2324896000005"^^xsd:float ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C64H20F28N8Zn" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "LWKAZZLXGDNWMV-UHFFFAOYSA-N" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "zinc;5,8,23,26-tetrakis[3,5-bis(trifluoromethyl)phenyl]-15,16,33,34-tetrafluoro-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene" ] .

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

<https://doi.org/10.14272/LWKAZZLXGDNWMV-UHFFFAOYSA-N/CHMO0000593#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/172677571> ;
    dct:title "evaluated sample" .