<?xml version="1.0"?>
<?xml-stylesheet type="text/xsl" href="https://ontobee.org/ontology/view/EFO?iri=http://purl.obolibrary.org/obo/CHEBI_64202"?>
<rdf:RDF xmlns="http://www.w3.org/2002/07/owl#"
     xml:base="http://www.w3.org/2002/07/owl"
     xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
     xmlns:owl="http://www.w3.org/2002/07/owl#"
     xmlns:oboInOwl="http://www.geneontology.org/formats/oboInOwl#"
     xmlns:xsd="http://www.w3.org/2001/XMLSchema#"
     xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#"
     xmlns:ns4="https://w3id.org/chemrof/"
     xmlns:foaf="http://xmlns.com/foaf/0.1/"
     xmlns:dc="http://purl.org/dc/elements/1.1/"
     xmlns:ns3="http://purl.obolibrary.org/obo/">
    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Annotation properties
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    <AnnotationProperty rdf:about="https://w3id.org/chemrof/inchi_key_string"/>
    <AnnotationProperty rdf:about="https://w3id.org/chemrof/smiles_string"/>
    <AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/IAO_0000115"/>
    <AnnotationProperty rdf:about="https://w3id.org/chemrof/charge"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#hasDbXref"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#hasRelatedSynonym"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#id"/>
    <AnnotationProperty rdf:about="https://w3id.org/chemrof/generalized_empirical_formula"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#hasOBONamespace"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#hasExactSynonym"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#inSubset"/>
    <AnnotationProperty rdf:about="https://w3id.org/chemrof/mass"/>
    <AnnotationProperty rdf:about="https://w3id.org/chemrof/inchi_string"/>
    <AnnotationProperty rdf:about="https://w3id.org/chemrof/monoisotopic_mass"/>
    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Datatypes
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Classes
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    


    <!-- http://purl.obolibrary.org/obo/CHEBI_24431 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_24431">
        <rdfs:label>chemical entity</rdfs:label>
    </Class>
    


    <!-- http://purl.obolibrary.org/obo/CHEBI_64202 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_64202">
        <rdfs:label>methiothepin maleate</rdfs:label>
        <rdfs:subClassOf rdf:resource="http://purl.obolibrary.org/obo/CHEBI_24431"/>
        <ns4:charge rdf:datatype="http://www.w3.org/2001/XMLSchema#integer">0</ns4:charge>
        <ns4:monoisotopic_mass rdf:datatype="http://www.w3.org/2001/XMLSchema#decimal">472.14905</ns4:monoisotopic_mass>
        <ns4:mass rdf:datatype="http://www.w3.org/2001/XMLSchema#decimal">472.632</ns4:mass>
        <oboInOwl:hasDbXref>pubmed:2142373</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>cas:19728-88-2</oboInOwl:hasDbXref>
        <ns4:generalized_empirical_formula>C20H24N2S2.C4H4O4</ns4:generalized_empirical_formula>
        <ns4:inchi_key_string>IWDBEHWZGDSFHR-BTJKTKAUSA-N</ns4:inchi_key_string>
        <oboInOwl:hasDbXref>pubmed:554040</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine (2Z)-but-2-enedioate</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>CiteXplore:18480175</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>CiteXplore:2138403</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine (2Z)-but-2-enedioate</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>CiteXplore:554040</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazinediium (2Z)-but-2-enedioate</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasRelatedSynonym>1-(10,11-Dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-4-methylpiperazine maleate</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasRelatedSynonym>1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazinediium (2Z)-but-2-enedioate</oboInOwl:hasRelatedSynonym>
        <ns3:IAO_0000115>A maleate salt obtained by reaction of methiothepin with one equivalent of maleic acid. Potent 5-HT&lt;small&gt;&lt;sub&gt;2&lt;/sub&gt;&lt;/small&gt; antagonist, also active as 5-HT&lt;small&gt;&lt;sub&gt;1&lt;/sub&gt;&lt;/small&gt; antagonist. Differentiates 5-HT&lt;small&gt;&lt;sub&gt;1D&lt;/sub&gt;&lt;/small&gt; sub-types. Also displays affinity for rodent 5-HT&lt;small&gt;&lt;sub&gt;5B&lt;/sub&gt;&lt;/small&gt;, 5-HT&lt;small&gt;&lt;sub&gt;5A&lt;/sub&gt;&lt;/small&gt;, 5-HT&lt;small&gt;&lt;sub&gt;7&lt;/sub&gt;&lt;/small&gt; and 5-HT&lt;small&gt;&lt;sub&gt;6&lt;/sub&gt;&lt;/small&gt; receptors (pK1 values are 6.6, 7.0, 8.4 and 8.7 respectively).</ns3:IAO_0000115>
        <oboInOwl:hasDbXref>CiteXplore:6448038</oboInOwl:hasDbXref>
        <oboInOwl:hasOBONamespace>chebi_ontology</oboInOwl:hasOBONamespace>
        <oboInOwl:hasDbXref>Reaxys:4119981</oboInOwl:hasDbXref>
        <ns4:inchi_string>InChI=1S/C20H24N2S2.C4H4O4/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20;5-3(6)1-2-4(7)8/h3-8,14,18H,9-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-</ns4:inchi_string>
        <oboInOwl:hasRelatedSynonym>8-Methylthio-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasRelatedSynonym>1-methyl-4-[8-(methylthio)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine maleate</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasRelatedSynonym>1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine maleate</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>reaxys:4119981</oboInOwl:hasDbXref>
        <oboInOwl:hasExactSynonym>1-methyl-4-[8-(methylsulfanyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine (2Z)-but-2-enedioate</oboInOwl:hasExactSynonym>
        <oboInOwl:hasDbXref>pubmed:6448038</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>pubmed:18480175</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>Metitepine maleate</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>pubmed:2138403</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>ChEMBL:882802</oboInOwl:hasDbXref>
        <oboInOwl:id>CHEBI:64202</oboInOwl:id>
        <oboInOwl:hasDbXref>CiteXplore:2142373</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>ChemIDplus:19728-88-2</oboInOwl:hasDbXref>
        <ns4:smiles_string>CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2.O=C(O)/C=CC(=O)O</ns4:smiles_string>
        <oboInOwl:inSubset rdf:resource="http://purl.obolibrary.org/obo/chebi/3_STAR"/>
    </Class>
</rdf:RDF>



<!-- Generated by the OWL API (version 3.2.4.1806) http://owlapi.sourceforge.net -->



