@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/VXSJUXHHISIOCI-UHFFFAOYSA-N/CHMO0000630> 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/VXSJUXHHISIOCI-UHFFFAOYSA-N/CHMO0000630" ;
    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/VXSJUXHHISIOCI-UHFFFAOYSA-N/CHMO0000630#sample> ;
    dct:title "infrared absorption spectroscopy (IR)" ;
    prov:wasGeneratedBy <https://doi.org/10.14272/VXSJUXHHISIOCI-UHFFFAOYSA-N/CHMO0000630#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/VXSJUXHHISIOCI-UHFFFAOYSA-N/CHMO0000630#measurement> a chmo:0000630,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/VXSJUXHHISIOCI-UHFFFAOYSA-N/CHMO0000630#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/172431642> a chebi:23367 ;
    sio:000008 [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C108H84N10/c1-61-62(2)98(66-54-88-104(110-60-66)114-102-74-52-48-70(118-95-43-27-19-35-85(95)108(11,12)86-36-20-28-44-96(86)118)58-78(74)76-56-68(46-50-72(76)100(102)112-88)116-91-39-23-15-31-81(91)106(7,8)82-32-16-24-40-92(82)116)64(4)63(3)97(61)65-53-87-103(109-59-65)113-101-73-51-47-69(117-93-41-25-17-33-83(93)107(9,10)84-34-18-26-42-94(84)117)57-77(73)75-55-67(45-49-71(75)99(101)111-87)115-89-37-21-13-29-79(89)105(5,6)80-30-14-22-38-90(80)115/h13-60H,1-12H3" ],
        [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "19-[4-[5,10-bis(9,9-dimethylacridin-10-yl)-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaen-19-yl]-2,3,5,6-tetramethylphenyl]-5,10-bis(9,9-dimethylacridin-10-yl)-15,17,22-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene" ],
        [ a cheminf:000042 ;
            dct:title "assigned IUPAC chemical formula" ;
            prov:value "C108H84N10" ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "VXSJUXHHISIOCI-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 "1521.8895600000008"^^xsd:float ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "Cc1c(C)c(c2cnc3c(c2)nc2c(n3)c3ccc(cc3c3c2ccc(c3)N2c3ccccc3C(c3c2cccc3)(C)C)N2c3ccccc3C(c3c2cccc3)(C)C)c(c(c1c1cnc2c(c1)nc1c(n2)c2ccc(cc2c2c1ccc(c2)N1c2ccccc2C(c2c1cccc2)(C)C)N1c2ccccc2C(c2c1cccc2)(C)C)C)C" ] .

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

<https://doi.org/10.14272/VXSJUXHHISIOCI-UHFFFAOYSA-N/CHMO0000630#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/172431642> ;
    dct:title "evaluated sample" .