cheminf/cheminf.owl

<?xml version="1.0"?>


<!DOCTYPE rdf:RDF [
    <!ENTITY purl "http://purl.obofoundry.org/" >
    <!ENTITY bfo "http://purl.obolibrary.org/obo/" >
    <!ENTITY bibo "http://purl.org/ontology/bibo/" >
    <!ENTITY owl "http://www.w3.org/2002/07/owl#" >
    <!ENTITY obo "http://purl.obolibrary.org/obo/" >
    <!ENTITY obo2 "http://purl.obolibrary.org/obo#" >
    <!ENTITY dc "http://purl.org/dc/elements/1.1/" >
    <!ENTITY OBO_REL "http://purl.org/obo/owl/OBO_REL#" >
    <!ENTITY xsd "http://www.w3.org/2001/XMLSchema#" >
    <!ENTITY owl2xml "http://www.w3.org/2006/12/owl2-xml#" >
    <!ENTITY ro "http://www.obofoundry.org/ro/ro.owl#" >
    <!ENTITY resource "http://semanticscience.org/resource/" >
    <!ENTITY rdfs "http://www.w3.org/2000/01/rdf-schema#" >
    <!ENTITY ontologies "http://www.semanticweb.org/ontologies/" >
    <!ENTITY rdf "http://www.w3.org/1999/02/22-rdf-syntax-ns#" >
    <!ENTITY oboInOwl "http://www.geneontology.org/formats/oboInOwl#" >
    <!ENTITY protege "http://protege.stanford.edu/plugins/owl/protege#" >
    <!ENTITY cheminf "http://semanticscience.org/ontology/cheminf.owl#" >
    <!ENTITY chebi "http://purl.obolibrary.org/obo/chebi#" >
    <!ENTITY skos "https://www.w3.org/2009/08/skos-reference/skos.html#">
]>


<rdf:RDF xmlns="&ontologies;cheminf.owl#"
     xml:base="&ontologies;cheminf.owl"
     xmlns:dc="http://purl.org/dc/elements/1.1/"
     xmlns:dct="http://purl.org/dc/terms/"
     xmlns:cheminf="http://semanticscience.org/ontology/cheminf.owl#"
     xmlns:ro="http://www.obofoundry.org/ro/ro.owl#"
     xmlns:protege="http://protege.stanford.edu/plugins/owl/protege#"
     xmlns:ontologies="http://www.semanticweb.org/ontologies/"
     xmlns:resource="http://semanticscience.org/resource/"
     xmlns:bfo="http://purl.obofoundry.org/obo/"
     xmlns:obo="http://purl.obolibrary.org/obo/"
     xmlns:obo2="http://purl.obolibrary.org/obo#"
     xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#"
     xmlns:owl2xml="http://www.w3.org/2006/12/owl2-xml#"
     xmlns:purl="http://purl.obofoundry.org/"
     xmlns:bibo="http://purl.org/ontology/bibo/"
     xmlns:owl="http://www.w3.org/2002/07/owl#"
     xmlns:xsd="http://www.w3.org/2001/XMLSchema#"
     xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
     xmlns:OBO_REL="http://purl.org/obo/owl/OBO_REL#"
     xmlns:skos="https://www.w3.org/2009/08/skos-reference/skos.html#"
     xmlns:oboInOwl="http://www.geneontology.org/formats/oboInOwl#">
    <owl:Ontology rdf:about="http://semanticchemistry.github.io/semanticchemistry/ontology/cheminf.owl">
        <owl:versionInfo rdf:datatype="&xsd;string">2.1.0</owl:versionInfo>
        <dc:contributor rdf:datatype="&xsd;string">Egon Willighagen</dc:contributor>
        <dc:contributor rdf:datatype="&xsd;string">Janna Hastings</dc:contributor>
        <dc:contributor rdf:datatype="&xsd;string">Michel Dumontier</dc:contributor>
        <rdfs:comment rdf:datatype="&xsd;string">The chemical information ontology (cheminf) describes information entities about chemical entities. It provides qualitative and quantitative attributes to richly describe chemicals.</rdfs:comment>
        <dc:format rdf:datatype="&xsd;string">application/rdf+xml</dc:format>
        <dc:title rdf:datatype="&xsd;string">chemical information ontology (cheminf) - information entities about chemical entities</dc:title>
        <dc:language rdf:datatype="&xsd;string">en</dc:language>
        <rdfs:comment>To develop the ontology, you must change the default auto-create settings in Protege 4. Go to file&gt;preferences&gt;New Entities. Change the following:
specified URI = http://semanticscience.org/resource/
Followed by &apos;/&apos;, End with : AutoID
AutoID - digit count = 6, prefix = CHEMINF_</rdfs:comment>
        <dct:license>http://creativecommons.org/publicdomain/zero/1.0/</dct:license>
        <dc:contributor>Cristian Munteanu</dc:contributor>
        <dc:contributor>Gang Fu</dc:contributor>
        <dc:contributor>Leonid Chepelev</dc:contributor>
        <dc:contributor>Mark Davies</dc:contributor>
        <dc:contributor>Evan Bolton</dc:contributor>
        <dc:contributor>Colin Batchelor</dc:contributor>
        <rdfs:seeAlso rdf:resource="http://code.google.com/p/information-artifact-ontology/"/>
        <owl:imports rdf:resource="&obo;iao.owl"/>
        <owl:imports rdf:resource="http://semanticchemistry.github.io/semanticchemistry/ontology/cdk.owl"/>
        <owl:imports rdf:resource="http://semanticchemistry.github.io/semanticchemistry/ontology/cheminf-algorithms.owl"/>
        <owl:imports rdf:resource="http://semanticchemistry.github.io/semanticchemistry/ontology/cheminf-core.owl"/>
        <owl:imports rdf:resource="http://semanticchemistry.github.io/semanticchemistry/ontology/cheminf-external.owl"/>
    </owl:Ontology>
    


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

    


    <!-- http://purl.obolibrary.org/obo/IAO_0000115 -->

    <owl:AnnotationProperty rdf:about="&obo;IAO_0000115">
        <obo:IAO_0000114 rdf:resource="&obo;IAO_0000122"/>
    </owl:AnnotationProperty>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000117 -->

    <rdf:Description rdf:about="&obo;IAO_0000117">
        <obo:IAO_0000114 rdf:resource="&obo;IAO_0000122"/>
    </rdf:Description>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000118 -->

    <rdf:Description rdf:about="&obo;IAO_0000118">
        <obo:IAO_0000114 rdf:resource="&obo;IAO_0000125"/>
    </rdf:Description>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000412 -->

    <rdf:Description rdf:about="&obo;IAO_0000412">
        <obo:IAO_0000114 rdf:resource="&obo;IAO_0000125"/>
    </rdf:Description>
    


    <!-- http://purl.org/dc/elements/1.1/contributor -->

    <owl:AnnotationProperty rdf:about="&dc;contributor">
        <rdfs:isDefinedBy rdf:resource="http://purl.org/dc/elements/1.1/"/>
    </owl:AnnotationProperty>
    


    <!-- http://purl.org/dc/elements/1.1/description -->

    <owl:AnnotationProperty rdf:about="&dc;description">
        <rdfs:isDefinedBy rdf:resource="http://purl.org/dc/elements/1.1/"/>
    </owl:AnnotationProperty>
    


    <!-- http://purl.org/dc/elements/1.1/format -->

    <owl:AnnotationProperty rdf:about="&dc;format">
        <rdfs:isDefinedBy rdf:resource="http://purl.org/dc/elements/1.1/"/>
    </owl:AnnotationProperty>
    


    <!-- http://purl.org/dc/elements/1.1/language -->

    <owl:AnnotationProperty rdf:about="&dc;language">
        <rdfs:isDefinedBy rdf:resource="http://purl.org/dc/elements/1.1/"/>
    </owl:AnnotationProperty>
    


    <!-- http://purl.org/dc/elements/1.1/rights -->

    <owl:AnnotationProperty rdf:about="&dc;rights">
        <rdfs:isDefinedBy rdf:resource="http://purl.org/dc/elements/1.1/"/>
    </owl:AnnotationProperty>
    


    <!-- http://purl.org/dc/elements/1.1/title -->

    <owl:AnnotationProperty rdf:about="&dc;title">
        <rdfs:isDefinedBy rdf:resource="http://purl.org/dc/elements/1.1/"/>
    </owl:AnnotationProperty>
    


    <!-- http://purl.org/ontology/bibo/doi -->

    <owl:AnnotationProperty rdf:about="&bibo;doi"/>
    


    <!-- http://semanticscience.org/ontology/cheminf.owl#short_name -->

    <owl:AnnotationProperty rdf:about="&cheminf;short_name"/>
    


    <!-- http://www.geneontology.org/formats/oboInOwl#hasAlternativeId -->

    <owl:AnnotationProperty rdf:about="&oboInOwl;hasAlternativeId"/>
    


    <!-- http://www.geneontology.org/formats/oboInOwl#hasDbXref -->

    <owl:AnnotationProperty rdf:about="&oboInOwl;hasDbXref"/>
    


    <!-- http://www.geneontology.org/formats/oboInOwl#hasDefinition -->

    <owl:AnnotationProperty rdf:about="&oboInOwl;hasDefinition"/>
    


    <!-- http://www.geneontology.org/formats/oboInOwl#hasExactSynonym -->

    <owl:AnnotationProperty rdf:about="&oboInOwl;hasExactSynonym"/>
    


    <!-- http://www.geneontology.org/formats/oboInOwl#hasSynonym -->

    <owl:AnnotationProperty rdf:about="&oboInOwl;hasSynonym"/>
    


    <!-- http://www.semanticweb.org/ontologies/cheminf.owl#short_name -->

    <owl:AnnotationProperty rdf:about="&ontologies;cheminf.owl#short_name"/>
    


    <!-- http://www.w3.org/2000/01/rdf-schema#comment -->

    <owl:AnnotationProperty rdf:about="&rdfs;comment"/>
    


    <!-- http://www.w3.org/2000/01/rdf-schema#label -->

    <owl:AnnotationProperty rdf:about="&rdfs;label"/>
    


    <!-- http://www.w3.org/2002/07/owl#versionInfo -->

    <owl:AnnotationProperty rdf:about="&owl;versionInfo"/>
    


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

    


    <!-- http://www.w3.org/2001/XMLSchema#anyType -->

    <rdfs:Datatype rdf:about="&xsd;anyType"/>
    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Object Properties
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    


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

    <owl:ObjectProperty rdf:about="&chebi;is_enantiomer_of">
        <dc:description>A is_enantiomer_of B if and only if, given any a that instantiates A, has molecular graph ag, there is some b such that b instantiates B, is described by molecular graph bg, such that ca is equal to cb and ag is transformed into bg through a C2 symmetric transform.</dc:description>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000461"/>
        <owl:propertyDisjointWith rdf:resource="&resource;CHEMINF_000463"/>
    </owl:ObjectProperty>
    


    <!-- http://purl.obolibrary.org/obo/chebi#is_tautomer_of -->

    <owl:ObjectProperty rdf:about="&chebi;is_tautomer_of">
        <rdf:type rdf:resource="&owl;SymmetricProperty"/>
        <rdf:type rdf:resource="&owl;TransitiveProperty"/>
        <dc:description>A is_tautomer_of B if and only if, given any a which instantiates A and has composition ca and is described by a molecular graph ag, there is some b that instantiates B, has composition cb and is described by a molecular graph bg, such that ca equals cb, ag is different from bg and a derives from b as the result of an intramolecular chemical transformation process (i.e. a chemical transformation process which has only one participant), in which only bonds to hydrogen are broken or formed.</dc:description>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:subPropertyOf rdf:resource="&owl;topObjectProperty"/>
    </owl:ObjectProperty>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000136 -->

    <owl:ObjectProperty rdf:about="&obo;IAO_0000136">
        <obo:IAO_0000114 rdf:resource="&obo;IAO_0000125"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000047 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000047">
        <rdfs:domain rdf:resource="&obo;IAO_0000030"/>
        <rdfs:range rdf:resource="&obo;IAO_0000033"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000143 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000143">
        <rdfs:domain rdf:resource="&obo;IAO_0000027"/>
        <rdfs:range rdf:resource="&bfo;BFO_0000020"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000145 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000145">
        <rdfs:label>has output</rdfs:label>
        <rdfs:domain rdf:resource="&bfo;BFO_0000015"/>
        <rdfs:subPropertyOf rdf:resource="&bfo;RO_0000057"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000148 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000148">
        <rdfs:label>has input</rdfs:label>
        <rdfs:domain rdf:resource="&bfo;BFO_0000015"/>
        <rdfs:subPropertyOf rdf:resource="&bfo;RO_0000057"/>
        <rdfs:range rdf:resource="&owl;Thing"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000200 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000200">
        <rdfs:label>has attribute</rdfs:label>
        <rdfs:range rdf:resource="&obo;IAO_0000027"/>
        <owl:inverseOf rdf:resource="&resource;CHEMINF_000201"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000201 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000201">
        <rdfs:label>is attribute of</rdfs:label>
        <rdfs:domain rdf:resource="&obo;IAO_0000027"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000204 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000204">
        <rdf:type rdf:resource="&owl;SymmetricProperty"/>
        <rdfs:label>is variant of</rdfs:label>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000331 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000331"/>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000452 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000452">
        <rdfs:label>has_protein_binding_participant</rdfs:label>
        <rdfs:domain rdf:resource="&obo;GO_0005515"/>
        <rdfs:subPropertyOf rdf:resource="&bfo;RO_0000057"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000453 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000453">
        <rdfs:label>participates_in_protein_binding</rdfs:label>
        <rdfs:range rdf:resource="&obo;GO_0005515"/>
        <owl:inverseOf rdf:resource="&resource;CHEMINF_000452"/>
        <rdfs:subPropertyOf rdf:resource="&bfo;RO_0000056"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000454 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000454">
        <rdfs:label>ligates</rdfs:label>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:range rdf:resource="&obo;PR_000000001"/>
        <owl:propertyChainAxiom rdf:parseType="Collection">
            <rdf:Description rdf:about="&resource;CHEMINF_000453"/>
            <rdf:Description rdf:about="&resource;CHEMINF_000452"/>
        </owl:propertyChainAxiom>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000455 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000455">
        <rdf:type rdf:resource="&owl;SymmetricProperty"/>
        <rdf:type rdf:resource="&owl;TransitiveProperty"/>
        <rdfs:label>is_isotopologue_of</rdfs:label>
        <dc:description>An isotopologue is a molecular entity that differs only in isotopic composition from another molecular entity. (AU:I03351)</dc:description>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000462"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000456 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000456">
        <rdfs:label>has_stereoundefined_parent</rdfs:label>
        <dc:description>Subclass relation between a class that has stereochemistry defined and an otherwise identical class that does not.</dc:description>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:subPropertyOf rdf:resource="&rdfs;subClassOf"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000457 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000457">
        <rdfs:label>has_normalized_counterpart</rdfs:label>
        <dc:description>Connects a molecule to a normalized counterpart of the same molecule according to an algorithm.</dc:description>
        <rdfs:comment>Caution: The number of moieties in the first molecule may be greater than in the second molecule. Example: salts.</rdfs:comment>
        <rdfs:comment>Caution: this is not a subclass relation and should not be thought of as such for reasoning purposes.</rdfs:comment>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000479"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000458 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000458">
        <rdfs:label>has OPS normalized counterpart</rdfs:label>
        <dc:description>This connects a molecule to its normalized counterpart according to the OPS specification.</dc:description>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000457"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000459 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000459">
        <rdfs:label>has_isotopically_unspecified_parent</rdfs:label>
        <dc:description>Subclass relation between a class that has isotopes specified, for example D2O or 14C-urea, and an otherwise identical class that does not, for example water or urea.</dc:description>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:subPropertyOf rdf:resource="&rdfs;subClassOf"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000460 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000460">
        <rdfs:label>has_uncharged_counterpart</rdfs:label>
        <dc:description>Connects a molecule to molecule with identical heavy-atom connectivity which is neutral. It is not a subclass relation.</dc:description>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000479"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000461 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000461">
        <rdf:type rdf:resource="&owl;SymmetricProperty"/>
        <rdf:type rdf:resource="&owl;TransitiveProperty"/>
        <rdfs:label>is_stereoisomer_of</rdfs:label>
        <dc:description>Connects a molecule to an isomer with identical constitution but differing in its arrangement of atoms in space. (AU:S05984)</dc:description>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000462"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000462 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000462">
        <rdfs:label>has_same_connectivity_as</rdfs:label>
        <dc:description>Connects a molecule to an isomer with identical constitution.</dc:description>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000463 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000463">
        <rdfs:label>is_diastereomer_of</rdfs:label>
        <dc:description>Connects a molecule to a stereoisomer which is not its enantiomer.</dc:description>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000461"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000477 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000477">
        <rdfs:label>has PubChem normalized counterpart</rdfs:label>
        <obo:IAO_0000115>This connects a molecule to its normalized counterpart according to the PubChem specification.</obo:IAO_0000115>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000457"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000478 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000478">
        <rdfs:label>has component</rdfs:label>
        <rdfs:comment>This connects entities at different granularities.</rdfs:comment>
        <obo:IAO_0000115>Has as member parts (see BFO 2 Graz for more on this) many molecular entities.</obo:IAO_0000115>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:domain rdf:resource="&resource;CHEMINF_000266"/>
        <rdfs:subPropertyOf rdf:resource="&bfo;BFO_0000051"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000479 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000479">
        <rdfs:label>has counterpart molecular entity</rdfs:label>
        <rdfs:comment>This is intended to capture the case where a database has ad hoc relations between molecules that are not necessarily subclass relations.</rdfs:comment>
        <obo:IAO_0000115>Connects a molecular entity to another molecular entity according to some specification.</obo:IAO_0000115>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000480 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000480">
        <rdfs:label>has component with uncharged counterpart</rdfs:label>
        <obo:IAO_0000115>Connects a molecular substance, say a mixture containing ions, with a neutral form of one of the ions.</obo:IAO_0000115>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:domain rdf:resource="&resource;CHEMINF_000266"/>
        <owl:propertyChainAxiom rdf:parseType="Collection">
            <rdf:Description rdf:about="&resource;CHEMINF_000478"/>
            <rdf:Description rdf:about="&resource;CHEMINF_000460"/>
        </owl:propertyChainAxiom>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000481 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000481">
        <rdfs:label>similar to</rdfs:label>
        <rdfs:comment>not transitive, obviously</rdfs:comment>
        <obo:IAO_0000115>Connects a molecular entity that is deemed similar to another according to some algorithm.</obo:IAO_0000115>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000479"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000482 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000482">
        <rdfs:label>similar to by PubChem 2D similarity algorithm</rdfs:label>
        <rdfs:comment>http://pubchem.ncbi.nlm.nih.gov/help.html#tanimoto</rdfs:comment>
        <obo:IAO_0000115>Has a Tanimoto score with the counterpart molecular entity of more than 0.9, based on the PubChem fingerprint specification.</obo:IAO_0000115>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000481"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000483 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000483">
        <rdfs:label>similar to by PubChem 3D similarity algorithm</rdfs:label>
        <rdfs:comment>http://dx.doi.org/10.1186/1758-2946-3-32</rdfs:comment>
        <obo:IAO_0000115>Has a 3D Tanimoto score with the counterpart molecule where the 3D shape similarity for the two is greater than 0.795 and the 3D feature score is greater than 0.495 or there are no features and the 3D shape similarity is greater than 0.925, where the shape similarity ST is calculated by ST=VAB/(VAA+VBB-VAB), where VAA and VBB are self-overlap volume of conformers A and B, and VAB is the common overlap volume between them and the feature score CT is calculated by CT=sum(VfAB)/(sum(VfAA)+sum(VfBB)-sum(VfAB)), where the superscript f indicates any of the six independent fictitious feature atom types, VfAA and VfBB are the respective self-overlap volumes of conformers A and B for feature atom type f, and VfAB is the overlap volume of conformers A and B for feature type f.</obo:IAO_0000115>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000481"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000486 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000486">
        <rdfs:label>has major tautomer at pH 7.4</rdfs:label>
        <obo:IAO_0000115>A exists in an equilibrium with B at pH 7.4 and physiological temperature and B is the dominant isomer.</obo:IAO_0000115>
        <rdfs:subPropertyOf rdf:resource="&chebi;is_tautomer_of"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000489 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000489">
        <rdfs:label xml:lang="en">is_isotopically_unspecified_parent_of</rdfs:label>
        <dc:description>Superclass relation between a class does not have isotopes specified, such as water or urea, and a class that does, such as D2O or 14C-urea.</dc:description>
        <obo:IAO_0000117>Colin Batchelor</obo:IAO_0000117>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <owl:inverseOf rdf:resource="&resource;CHEMINF_000459"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000491 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000491">
        <rdfs:label xml:lang="en">is_stereoundefined_parent_of</rdfs:label>
        <obo:IAO_0000117>Colin Batchelor</obo:IAO_0000117>
        <dc:description>Superclass relation between a class that does not have stereochemistry defined and another otherwise identical one that does.</dc:description>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <owl:inverseOf rdf:resource="&resource;CHEMINF_000456"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000492 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000492">
        <rdfs:label xml:lang="en">is component with uncharged counterpart of</rdfs:label>
        <rdfs:comment>This is here because Open PHACTS has requested an inverse. Use with caution!</rdfs:comment>
        <obo:IAO_0000115>Connects a neutral molecule with a salt.</obo:IAO_0000115>
        <owl:inverseOf rdf:resource="&resource;CHEMINF_000480"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000493 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000493">
        <rdfs:label xml:lang="en">is major tautomer at pH 7.4 of</rdfs:label>
        <obo:IAO_0000115>A exists in an equilibrium with B at pH 7.4 and physiological temperature and A is the dominant isomer.</obo:IAO_0000115>
        <rdfs:subPropertyOf rdf:resource="&chebi;is_tautomer_of"/>
        <owl:inverseOf rdf:resource="&resource;CHEMINF_000486"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000494 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000494">
        <rdfs:label xml:lang="en">is OPS normalized counterpart of</rdfs:label>
        <obo:IAO_0000115>If A &apos;is OPS normalized counterpart of&apos; B, then A is the molecular entity corresponding to the connection table obtained by applying OPS normalization to the connection table of B.</obo:IAO_0000115>
        <owl:inverseOf rdf:resource="&resource;CHEMINF_000458"/>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000479"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000495 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000495">
        <rdfs:label xml:lang="en">is uncharged counterpart of</rdfs:label>
        <obo:IAO_0000115>If A &apos;is uncharged counterpart of&apos; B, then A is the neutral species corresponding to B. B may itself of course be neutral.</obo:IAO_0000115>
        <owl:inverseOf rdf:resource="&resource;CHEMINF_000460"/>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000479"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000497 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000497">
        <rdfs:label xml:lang="en">is counterpart with different charge of</rdfs:label>
        <obo:IAO_0000117>Colin Batchelor</obo:IAO_0000117>
        <obo:IAO_0000115>If A &apos;is a counterpart with different charge of&apos; B, then A is an otherwise identical species to B but for charge.</obo:IAO_0000115>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000462"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000498 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000498">
        <rdf:type rdf:resource="&owl;SymmetricProperty"/>
        <rdf:type rdf:resource="&owl;TransitiveProperty"/>
        <rdfs:label xml:lang="en">shares OPS normalized parent with</rdfs:label>
        <obo:IAO_0000115>If A &apos;shares OPS normalized parent with&apos; B,
then A &apos;has OPS normalized counterpart&apos; C and B &apos;has OPS normalized counterpart&apos; C.</obo:IAO_0000115>
        <obo:IAO_0000117>Colin Batchelor</obo:IAO_0000117>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000479"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000499 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000499">
        <rdfs:label xml:lang="en">has ChemAxon canonicalised tautomer</rdfs:label>
        <rdfs:comment>A and B can be identical.</rdfs:comment>
        <obo:IAO_0000117>Colin Batchelor</obo:IAO_0000117>
        <obo:IAO_0000115>If A &apos;has ChemAxon canonicalised tautomer&apos; B then B is the molecular entity corresponding to the output of ChemAxon&apos;s canonical tautomer generation algorithm applied to the connection table of A.</obo:IAO_0000115>
        <rdfs:subPropertyOf rdf:resource="&chebi;is_tautomer_of"/>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000514 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000514">
        <rdfs:label xml:lang="en">is ChemAxon canonicalised tautomer of</rdfs:label>
        <obo:IAO_0000115>If B &apos;has ChemAxon canonicalised tautomer&apos; A then B is the molecular entity corresponding to the output of ChemAxon&apos;s canonical tautomer generation algorithm applied to the connection table of A.</obo:IAO_0000115>
        <obo:IAO_0000117>Colin Batchelor</obo:IAO_0000117>
        <rdfs:comment>A and B can be identical.</rdfs:comment>
        <rdfs:subPropertyOf rdf:resource="&chebi;is_tautomer_of"/>
        <rdfs:domain rdf:resource="&obo;CHEBI_23367"/>
        <rdfs:range rdf:resource="&obo;CHEBI_23367"/>
        <owl:inverseOf rdf:resource="&resource;CHEMINF_000499"/>
    </owl:ObjectProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000606 -->

    <owl:ObjectProperty rdf:about="&resource;CHEMINF_000606">
        <rdfs:domain rdf:resource="&obo;IAO_0000027"/>
        <rdfs:range rdf:resource="&obo;IAO_0000064"/>
        <owl:inverseOf rdf:resource="&resource;CHEMINF_000331"/>
    </owl:ObjectProperty>
    


    <!-- http://www.obofoundry.org/ro/ro.owl#has_agent -->

    <owl:ObjectProperty rdf:about="&bfo;RO_0002218">
        <oboInOwl:hasDefinition>
            <rdf:Description>
                <oboInOwl:hasDbXref>
                    <rdf:Description/>
                </oboInOwl:hasDbXref>
            </rdf:Description>
        </oboInOwl:hasDefinition>
        <oboInOwl:hasDefinition>
            <rdf:Description>
                <oboInOwl:hasDbXref>
                    <rdf:Description/>
                </oboInOwl:hasDbXref>
            </rdf:Description>
        </oboInOwl:hasDefinition>
        <oboInOwl:hasDefinition>
            <rdf:Description>
                <oboInOwl:hasDbXref>
                    <rdf:Description/>
                </oboInOwl:hasDbXref>
            </rdf:Description>
        </oboInOwl:hasDefinition>
    </owl:ObjectProperty>
    


    <!-- http://www.obofoundry.org/ro/ro.owl#has_part -->

    <owl:ObjectProperty rdf:about="&bfo;BFO_0000051"/>
    


    <!-- http://www.obofoundry.org/ro/ro.owl#has_participant -->

    <owl:ObjectProperty rdf:about="&bfo;RO_0000057">
        <oboInOwl:hasDefinition>
            <rdf:Description>
                <oboInOwl:hasDbXref>
                    <rdf:Description/>
                </oboInOwl:hasDbXref>
            </rdf:Description>
        </oboInOwl:hasDefinition>
        <oboInOwl:hasDefinition>
            <rdf:Description>
                <oboInOwl:hasDbXref>
                    <rdf:Description/>
                </oboInOwl:hasDbXref>
            </rdf:Description>
        </oboInOwl:hasDefinition>
        <oboInOwl:hasDefinition>
            <rdf:Description>
                <oboInOwl:hasDbXref>
                    <rdf:Description/>
                </oboInOwl:hasDbXref>
            </rdf:Description>
        </oboInOwl:hasDefinition>
    </owl:ObjectProperty>
    


    <!-- http://www.obofoundry.org/ro/ro.owl#part_of -->

    <rdf:Description rdf:about="&bfo;BFO_0000050">
        <oboInOwl:hasDefinition>
            <rdf:Description>
                <oboInOwl:hasDbXref>
                    <rdf:Description/>
                </oboInOwl:hasDbXref>
            </rdf:Description>
        </oboInOwl:hasDefinition>
        <oboInOwl:hasDefinition>
            <rdf:Description>
                <oboInOwl:hasDbXref>
                    <rdf:Description/>
                </oboInOwl:hasDbXref>
            </rdf:Description>
        </oboInOwl:hasDefinition>
        <oboInOwl:hasDefinition>
            <rdf:Description>
                <oboInOwl:hasDbXref>
                    <rdf:Description/>
                </oboInOwl:hasDbXref>
            </rdf:Description>
        </oboInOwl:hasDefinition>
    </rdf:Description>
    


    <!-- http://www.semanticweb.org/ontologies/is_output_of -->

    <owl:ObjectProperty rdf:about="&ontologies;is_output_of">
        <rdfs:label>is output of</rdfs:label>
        <owl:inverseOf rdf:resource="&resource;CHEMINF_000145"/>
        <rdfs:subPropertyOf rdf:resource="&bfo;RO_0000056"/>
    </owl:ObjectProperty>
    


    <!-- http://www.w3.org/2000/01/rdf-schema#subClassOf -->

    <owl:ObjectProperty rdf:about="&rdfs;subClassOf"/>
    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Data properties
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    


    <!-- http://purl.obolibrary.org/obo/IAO_0000004 -->

    <owl:DatatypeProperty rdf:about="&obo;IAO_0000004">
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000012"/>
    </owl:DatatypeProperty>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000404 -->

    <owl:DatatypeProperty rdf:about="&obo;IAO_0000404">
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000012"/>
    </owl:DatatypeProperty>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000405 -->

    <owl:DatatypeProperty rdf:about="&obo;IAO_0000405">
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000012"/>
    </owl:DatatypeProperty>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000406 -->

    <owl:DatatypeProperty rdf:about="&obo;IAO_0000406">
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000012"/>
    </owl:DatatypeProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000009 -->

    <owl:DatatypeProperty rdf:about="&resource;CHEMINF_000009">
        <rdf:type rdf:resource="&owl;FunctionalProperty"/>
        <rdfs:label>has uncertainty value</rdfs:label>
        <rdfs:domain rdf:resource="&obo;IAO_0000030"/>
        <rdfs:subPropertyOf rdf:resource="&resource;CHEMINF_000012"/>
        <rdfs:range rdf:resource="&xsd;float"/>
    </owl:DatatypeProperty>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000012 -->

    <owl:DatatypeProperty rdf:about="&resource;CHEMINF_000012">
        <rdfs:label>has value</rdfs:label>
        <rdfs:domain rdf:resource="&obo;IAO_0000027"/>
    </owl:DatatypeProperty>
    


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

    


    <!-- http://purl.obolibrary.org/obo/CHEBI_23367 -->

    <owl:Class rdf:about="&obo;CHEBI_23367"/>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000010 -->

    <owl:Class rdf:about="&obo;IAO_0000010">
        <obo:IAO_0000114 rdf:resource="&obo;IAO_0000120"/>
    </owl:Class>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000027 -->

    <owl:Class rdf:about="&obo;IAO_0000027">
        <obo:IAO_0000114 rdf:resource="&obo;IAO_0000125"/>
    </owl:Class>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000030 -->

    <owl:Class rdf:about="&obo;IAO_0000030">
        <obo:IAO_0000114 rdf:resource="&obo;IAO_0000125"/>
    </owl:Class>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000033 -->

    <owl:Class rdf:about="&obo;IAO_0000033">
        <obo:IAO_0000114 rdf:resource="&obo;IAO_0000123"/>
    </owl:Class>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000064 -->

    <owl:Class rdf:about="&obo;IAO_0000064">
        <oboInOwl:hasAlternativeId>BODO:Algorithm</oboInOwl:hasAlternativeId>
        <obo:IAO_0000114 rdf:resource="&obo;IAO_0000120"/>
    </owl:Class>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000098 -->

    <owl:Class rdf:about="&obo;IAO_0000098">
        <obo:IAO_0000114 rdf:resource="&obo;IAO_0000123"/>
    </owl:Class>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000104 -->

    <owl:Class rdf:about="&obo;IAO_0000104">
        <obo:IAO_0000114 rdf:resource="&obo;IAO_0000120"/>
    </owl:Class>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000109 -->

    <owl:Class rdf:about="&obo;IAO_0000109">
        <obo:IAO_0000114 rdf:resource="&obo;IAO_0000120"/>
    </owl:Class>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000310 -->

    <owl:Class rdf:about="&obo;IAO_0000310">
        <obo:IAO_0000114 rdf:resource="&obo;IAO_0000120"/>
    </owl:Class>
    


    <!-- http://purl.obolibrary.org/obo/IAO_0000579 -->

    <rdf:Description rdf:about="&obo;IAO_0000579">
        <obo:IAO_0000114 rdf:resource="&obo;IAO_0000123"/>
    </rdf:Description>
    


    <!-- http://purl.obolibrary.org/obo/OBI_0000011 -->

    <owl:Class rdf:about="&obo;OBI_0000011">
        <obo:IAO_0000412 rdf:resource="&obo;obi.owl"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000000 -->

    <owl:Class rdf:about="&resource;CHEMINF_000000">
        <rdfs:label>chemical entity</rdfs:label>
        <rdfs:subClassOf rdf:resource="&bfo;BFO_0000040"/>
        <dc:description>A chemical entity is any molecular entity or chemical substance.</dc:description>
        <oboInOwl:hasAlternativeId>obo:24431</oboInOwl:hasAlternativeId>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000014 -->

    <owl:Class rdf:about="&resource;CHEMINF_000014">
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000098"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000017 -->

    <owl:Class rdf:about="&resource;CHEMINF_000017">
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000030"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000044 -->

    <owl:Class rdf:about="&resource;CHEMINF_000044">
        <owl:equivalentClass>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;OBI_0000312"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000472"/>
            </owl:Restriction>
        </owl:equivalentClass>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000057 -->

    <owl:Class rdf:about="&resource;CHEMINF_000057">
        <rdfs:label>file</rdfs:label>
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000310"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000058 -->

    <owl:Class rdf:about="&resource;CHEMINF_000058">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000057"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000065 -->

    <owl:Class rdf:about="&resource;CHEMINF_000065"/>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000085 -->

    <owl:Class rdf:about="&resource;CHEMINF_000085"/>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000086 -->

    <owl:Class rdf:about="&resource;CHEMINF_000086">
        <rdfs:subClassOf rdf:resource="&bfo;BFO_0000019"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000089 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000089">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000404"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000103 -->

    <owl:Class rdf:about="&resource;CHEMINF_000103">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000340"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000121 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000121">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000404"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000123 -->

    <owl:Class rdf:about="&resource;CHEMINF_000123">
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000143"/>
                <owl:someValuesFrom rdf:resource="&bfo;BFO_0000020"/>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000138 -->

    <owl:Class rdf:about="&resource;CHEMINF_000138">
        <rdfs:subClassOf rdf:resource="&obo;OBI_0000011"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000343"/>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000139 -->

    <owl:Class rdf:about="&resource;CHEMINF_000139">
        <rdfs:label>software implementation</rdfs:label>
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000010"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000140 -->

    <owl:Class rdf:about="&resource;CHEMINF_000140">
        <rdfs:label>PubChem compound identifier (CID)</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000302"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000141 -->

    <owl:Class rdf:about="&resource;CHEMINF_000141">
        <rdfs:label>PubChem substance identifier (SID)</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000302"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000142 -->

    <owl:Class rdf:about="&resource;CHEMINF_000142">
        <rdfs:label>Pipeline Pilot library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000342"/>
        <obo:IAO_0000115>http://accelrys.com/products/pipeline-pilot/</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000144 -->

    <owl:Class rdf:about="&resource;CHEMINF_000144">
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000064"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000147 -->

    <owl:Class rdf:about="&resource;CHEMINF_000147">
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000148"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000500"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000145"/>
                <owl:someValuesFrom rdf:resource="&obo;IAO_0000027"/>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000198 -->

    <owl:Class rdf:about="&resource;CHEMINF_000198">
        <rdfs:label>molecular weight calculated by pipeline pilot</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000216"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000329"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
        <obo:IAO_0000115>A molecular weight descriptor calculated by a relevant module of the Pipeline Pilot software tool. </obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000211 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000211">
        <rdfs:subClassOf rdf:resource="&bfo;BFO_0000019"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000221 -->

    <owl:Class rdf:about="&resource;CHEMINF_000221">
        <rdfs:label>Ghose/Crippen ALogP calculation algorithm</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000450"/>
        <obo:IAO_0000115>Fragment Method used for the calculation of ALogP as defined by Ghose and Crippen. 

Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J., Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods. J. Phys. Chem. A, 1998, 102, 3762-3772.

</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000228 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000228">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000404"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000234 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000234">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000140"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000238 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000238">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000404"/>
        <oboInOwl:hasSynonym>fusibility</oboInOwl:hasSynonym>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000248 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000248">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000404"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000255 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000255">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000404"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000266 -->

    <owl:Class rdf:about="&resource;CHEMINF_000266"/>
    

    <!-- http://semanticscience.org/resource/CHEMINF_000302 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000302">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000303 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000303">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000304 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000304">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000305 -->

    <owl:Class rdf:about="&resource;CHEMINF_000305">
        <rdfs:label>ALogP calculated by Pipeline Pilot</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000295"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&resource;CHEMINF_000047"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000221"/>
                                            </owl:Restriction>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000142"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000306 -->

    <owl:Class rdf:about="&resource;CHEMINF_000306">
        <rdfs:label>Ertl polar surface area calculation algorithm</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000450"/>
        <obo:IAO_0000115>Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties, Ertl, P., Rohde, B., Selzer, P., J. Med. Chem. 2000, 43, 3714-3717.
</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000307 -->

    <owl:Class rdf:about="&resource;CHEMINF_000307">
        <rdfs:label>polar surface area descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000229"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000308 -->

    <owl:Class rdf:about="&resource;CHEMINF_000308">
        <rdfs:label>polar surface area descriptor calculated by Pipeline Pilot</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000307"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&resource;CHEMINF_000047"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000306"/>
                                            </owl:Restriction>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000329"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000309 -->

    <owl:Class rdf:about="&resource;CHEMINF_000309">
        <rdfs:label>hydrogen bond acceptor count calculated by pipeline pilot</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000245"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000329"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000310 -->

    <owl:Class rdf:about="&resource;CHEMINF_000310">
        <rdfs:label>hydrogen bond donor count calculated by pipeline pilot</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000244"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000329"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000311 -->

    <owl:Class rdf:about="&resource;CHEMINF_000311">
        <rdfs:label>rotatable bond count calculated by pipeline pilot</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000254"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000329"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000312 -->

    <owl:Class rdf:about="&resource;CHEMINF_000312">
        <rdfs:label>rule of five violations descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <obo:IAO_0000115>Number of properties defined in Lipinski’s Rule of 5 (RO5) that the compound fails.  Conditions which violate the RO5 are:
Molecular weight&gt;=500
AlogP&gt;=5
HBD&gt;=5
HBA&gt;=10
</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000313 -->

    <owl:Class rdf:about="&resource;CHEMINF_000313">
        <rdfs:label>Lipinski rule of five violation calculation algorithm</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000450"/>
        <obo:IAO_0000115>Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and Computational Approaches to Estimate Solubility and Permeability in Drug Discovery and Development Settings. Adv. Drug Deliv. Rev., 1997, 23, 3-25.</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000314 -->

    <owl:Class rdf:about="&resource;CHEMINF_000314">
        <rdfs:label>rule of five violations calculated by pipeline pilot</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000312"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&resource;CHEMINF_000047"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000313"/>
                                            </owl:Restriction>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000329"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000315 -->

    <owl:Class rdf:about="&resource;CHEMINF_000315">
        <rdfs:label>rule of three passes descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <obo:IAO_0000115>Rule of 3 passes.  It is suggested that compounds that pass all these criteria are more likely to be hits in fragment screening.
molecular weight &lt;=300, 
number of hydrogen bond donors &lt;=3, 
number of hydrogen bond acceptors &lt;=3 
AlogP &lt;=3. 
RTB &lt;=3
PSA&lt;=60
</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000316 -->

    <owl:Class rdf:about="&resource;CHEMINF_000316">
        <rdfs:label>rule of three passes calculation algorithm</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000450"/>
        <obo:IAO_0000115>A ‘Rule of Three’ for fragment-based lead discovery? Miles Congreve, Robin Carr,
Chris Murray and Harren Jhoti. Drug Discovery Today, 2003,8(19), 876-877
</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000317 -->

    <owl:Class rdf:about="&resource;CHEMINF_000317">
        <rdfs:label>rule of three passes calculated by pipeline pilot</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000315"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&resource;CHEMINF_000047"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000316"/>
                                            </owl:Restriction>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000329"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000318 -->

    <owl:Class rdf:about="&resource;CHEMINF_000318">
        <rdfs:label>medchem friendly descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <obo:IAO_0000115>MedChem Friendly
These are functional groups that may not be desirable from a medicinal chemistry perspective.  For example reactive groups will be flagged as “N” (not MedChem Friendly).  Molecules which do not contain any of these groups will be flagged as “Y” (MedChem Friendly).
The groups are defined by the following list of SMARTS:
[N+]([O-])=O
[C;!R](-[C;!R]=O)=[C;!R]
C(-N)=S
P
O-N=C
OS(=O)=O
O1-CC-O-C-1
C(-N)=C
[C;H2]-[C;H2]-[C;H2]-[C;H2]-[C;H2]-[C;H2]-[C;H2]
OC1OCC(O)C1
C=N-C(-O)
[N;H]-[C;H]-[N;H]
[C;!R]=[C;!R]-N-[C;D1&amp;H3,D2&amp;H2,D3&amp;H1,D4]
[S;!R]-[C;!R]-[O;!R]
[O;D2]-[C;!H0](([F,Br,I,Cl])([F,Br,I,Cl])([!F,!Br,!I,!Cl]))
CC([O;!R])([O;!R])
C1-C-O1
C(=O)-S-C(=S)
[S;H]
SC#N
</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000319 -->

    <owl:Class rdf:about="&resource;CHEMINF_000319">
        <rdfs:label>medchem friendly descriptor calculated by pipeline pilot</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000318"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000329"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000320 -->

    <owl:Class rdf:about="&resource;CHEMINF_000320">
        <rdfs:label>ACD/Labs PhysChem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000342"/>
        <obo:IAO_0000115>http://www.acdlabs.com/resources/knowledgebase/app_notes/physchem/</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000321 -->

    <owl:Class rdf:about="&resource;CHEMINF_000321">
        <rdfs:label>logP calculated by ACD/Labs PhysChem software</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000251"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000322 -->

    <owl:Class rdf:about="&resource;CHEMINF_000322">
        <rdfs:label>logD descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <obo:IAO_0000115>octanol-water distribution coefficient calculated at a given pH. </obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000323 -->

    <owl:Class rdf:about="&resource;CHEMINF_000323">
        <rdfs:label>logD calculated at pH 7.4 by ACD/Labs PhysChem software</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000322"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <obo:IAO_0000115>ACD_LogD(pH7.4)
Distribution Coefficient calculated at pH7.4</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000324 -->

    <owl:Class rdf:about="&resource;CHEMINF_000324">
        <rdfs:label>most acidic pKa calculated by ACD/Labs PhysChem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000195"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0002218"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000328"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
        <obo:IAO_0000115>Most acidic pKa of the molecule
</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000325 -->

    <owl:Class rdf:about="&resource;CHEMINF_000325">
        <rdfs:label>most basic pKa calculated by ACD/Labs PhysChem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000195"/>
        <obo:IAO_0000115>Most basic pKa of the molecule
</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000326 -->

    <owl:Class rdf:about="&resource;CHEMINF_000326">
        <rdfs:label>molecular species at pH 7.4 descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <obo:IAO_0000115>Molecular Species is a description of the predominant form of the molecule at pH7.4.  </obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000327 -->

    <owl:Class rdf:about="&resource;CHEMINF_000327">
        <rdfs:label>molecular species at pH 7.4 calculated by ACD/Labs PhysChem software</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000326"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <obo:IAO_0000115>These are defined  according to the definitions:
Acid(A) ACD_MOST_ApKa &lt;6.5 and ACD_MOST_BpKa&lt;8.5
Bas (B) ACD_MOST_ApKa &gt;6.5 and ACD_MOST_BpKa&gt;8.5
Neutral (N) ACD_MOST_ApKa &gt;6.5 and ACD_MOST_BpKa&lt;8.5
Zwitterion (ZW)	ACD_MOST_ApKa &lt;6.5 and ACD_MOST_BpKa&gt;8.5
</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000328 -->

    <owl:Class rdf:about="&resource;CHEMINF_000328">
        <rdfs:label>ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000320"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000329 -->

    <owl:Class rdf:about="&resource;CHEMINF_000329">
        <rdfs:label>Pipeline Pilot Server Version 8.5.0</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000142"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000332 -->

    <owl:Class rdf:about="&resource;CHEMINF_000332">
        <rdfs:label xml:lang="en">PubChem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000342"/>
        <obo:IAO_0000115>http://pubchem.ncbi.nlm.nih.gov/help.html</obo:IAO_0000115>
    </owl:Class>
    
    <!-- http://semanticscience.org/resource/CHEMINF_000800 -->
    
    <owl:Class rdf:about="&resource;CHEMINF_000800">
        <rdfs:label xml:lang="en">RDKit software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000342"/>
        <obo:IAO_0000115>http://www.rdkit.org/</obo:IAO_0000115>
    </owl:Class>

	<!-- http://semanticscience.org/resource/CHEMINF_000801 -->
    
    <owl:Class rdf:about="&resource;CHEMINF_000801">
        <rdfs:label xml:lang="en">RDKit software library version 2015_09_2</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000800"/>
        <obo:IAO_0000115>http://www.rdkit.org/</obo:IAO_0000115>
    </owl:Class>
	
	<!-- http://semanticscience.org/resource/CHEMINF_000802 -->
    
    <owl:Class rdf:about="&resource;CHEMINF_000802">
        <rdfs:label xml:lang="en">number of rule of five violations calculated by RDKit software library version 2015_09_2</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000312"/>
		<rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000801"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
	
	<!-- http://semanticscience.org/resource/CHEMINF_000803 -->
    
    <owl:Class rdf:about="&resource;CHEMINF_000803">
        <rdfs:label xml:lang="en">hydrogen bond acceptor count calculated by RDKit software library version 2015_09_2</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000245"/>
		<rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000801"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
	
	<!-- http://semanticscience.org/resource/CHEMINF_000804 -->
    
    <owl:Class rdf:about="&resource;CHEMINF_000804">
        <rdfs:label xml:lang="en">hydrogen bond donor count calculated by RDKit software library version 2015_09_2</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000244"/>
		<rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000801"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
	
	<!-- http://semanticscience.org/resource/CHEMINF_000805 -->
    
    <owl:Class rdf:about="&resource;CHEMINF_000805">
        <rdfs:label xml:lang="en">logP descriptor calculated by RDKit software library version 2015_09_2</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000251"/>
		<rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000801"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
	
	<!-- http://semanticscience.org/resource/CHEMINF_000806 -->
    
    <owl:Class rdf:about="&resource;CHEMINF_000806">
        <rdfs:label xml:lang="en">molecular formula calculated by RDKit software library version 2015_09_2</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000042"/>
		<rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000801"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
	
	<!-- http://semanticscience.org/resource/CHEMINF_000807 -->
    
    <owl:Class rdf:about="&resource;CHEMINF_000807">
        <rdfs:label xml:lang="en">average molecular weight calculated by RDKit software library version 2015_09_2</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000216"/>
		<rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000801"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
	
	<!-- http://semanticscience.org/resource/CHEMINF_000808 -->
    
    <owl:Class rdf:about="&resource;CHEMINF_000808">
        <rdfs:label xml:lang="en">total polar surface area calculated by RDKit software library version 2015_09_2</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000307"/>
		<rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000801"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>

   
    <!-- http://semanticscience.org/resource/CHEMINF_000333 -->

    <owl:Class rdf:about="&resource;CHEMINF_000333">
        <rdfs:label xml:lang="en">PubChem software library version 2.1</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000332"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000334 -->

    <owl:Class rdf:about="&resource;CHEMINF_000334">
        <rdfs:label xml:lang="en">molecular weight calculated by the pubchem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000216"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000333"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000335 -->

    <owl:Class rdf:about="&resource;CHEMINF_000335">
        <rdfs:label xml:lang="en">molecular formula calculated by the pubchem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000042"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000333"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000336 -->

    <owl:Class rdf:about="&resource;CHEMINF_000336">
        <rdfs:label xml:lang="en">total formal charge calculated by the pubchem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000268"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000333"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000337 -->

    <owl:Class rdf:about="&resource;CHEMINF_000337">
        <rdfs:label xml:lang="en">monoisotopic mass calculated by the pubchem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000218"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000333"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000338 -->

    <owl:Class rdf:about="&resource;CHEMINF_000338">
        <rdfs:label xml:lang="en">exact mass calculated by pubchem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000217"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000333"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000339 -->

    <owl:Class rdf:about="&resource;CHEMINF_000339">
        <rdfs:label xml:lang="en">pubchem depositor-supplied molecular entity name</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000043"/>
        <obo:IAO_0000115>A molecular entity name that has been supplied by a depositor to the PubChem database. This is just a molecular entity name with additional provenance associated. </obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000340 -->

    <owl:Class rdf:about="&resource;CHEMINF_000340">
        <rdfs:label>software module</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000139"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&bfo;BFO_0000051"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000341"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A software module is a collection of software methods.</dc:description>
        <rdfs:comment>Is this equivalent to IAO &apos;source code module&apos; (IAO_0000096) on the same level as &apos;software&apos;? From the textual definition in IAO it seems fairly close. (JH)</rdfs:comment>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000341 -->

    <owl:Class rdf:about="&resource;CHEMINF_000341">
        <rdfs:label>software method</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000139"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000330"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000500"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000331"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000500"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000331"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000505"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A software method (also called subroutine, subprogram, procedure, method, function, or routine) is a programming language implementation of a plan specification which is capable of realizing some objective specification when part of a software application.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000342 -->

    <owl:Class rdf:about="&resource;CHEMINF_000342">
        <rdfs:label>software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000343"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&bfo;BFO_0000051"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:unionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000340"/>
                            <rdf:Description rdf:about="&resource;CHEMINF_000341"/>
                        </owl:unionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A software library is a collection of programming language mplementations (e.g. modules, methods) capable of realizing some objective specification when linked to a application software.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000343 -->

    <owl:Class rdf:about="&resource;CHEMINF_000343">
        <rdfs:label>software application</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000139"/>
        <dc:description>A software application is a programming language implementation of a plan specification capable of realizing some objective specification.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000344 -->

    <owl:Class rdf:about="&resource;CHEMINF_000344">
        <rdfs:label>logD calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000322"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Octanol-water distribution coefficient calculated at pH 5.5 by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000345 -->

    <owl:Class rdf:about="&resource;CHEMINF_000345">
        <rdfs:label>hydrogen bond acceptor count calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000245"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Hydrogen bond acceptor count that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000346 -->

    <owl:Class rdf:about="&resource;CHEMINF_000346">
        <rdfs:label>hydrogen bond donor count calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000244"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Hydrogen bond donor count that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000347 -->

    <owl:Class rdf:about="&resource;CHEMINF_000347">
        <rdfs:label>Boiling point at 760 mmHg pressure calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000257"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>The boiling point of a substance at 760 mmHg pressure that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000348 -->

    <owl:Class rdf:about="&resource;CHEMINF_000348">
        <rdfs:label>number of freely rotating bonds calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000254"/>
        <dc:description>Number of freely rotating bonds that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000349 -->

    <owl:Class rdf:about="&resource;CHEMINF_000349">
        <rdfs:label>polar surface area calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000307"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Polar surface area that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000350 -->

    <owl:Class rdf:about="&resource;CHEMINF_000350">
        <rdfs:label>molecular weight of the corresponding free base</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000216"/>
        <dc:description>The molecular weight for the free base chemical structure matching this chemical structure.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000351 -->

    <owl:Class rdf:about="&resource;CHEMINF_000351">
        <rdfs:label>molar refractivity calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000001"/>
        <dc:description>Molar refractivity that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000352 -->

    <owl:Class rdf:about="&resource;CHEMINF_000352">
        <rdfs:label>index of refraction calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000253"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Index of refraction that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000353 -->

    <owl:Class rdf:about="&resource;CHEMINF_000353">
        <rdfs:label>polarizability calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000089"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Polarizability that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000354 -->

    <owl:Class rdf:about="&resource;CHEMINF_000354">
        <rdfs:label>execution of ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <owl:equivalentClass>
            <owl:Class>
                <owl:intersectionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                    <owl:Restriction>
                        <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                        <owl:someValuesFrom>
                            <owl:Class>
                                <owl:intersectionOf rdf:parseType="Collection">
                                    <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                    <owl:Restriction>
                                        <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                        <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000142"/>
                                    </owl:Restriction>
                                </owl:intersectionOf>
                            </owl:Class>
                        </owl:someValuesFrom>
                    </owl:Restriction>
                </owl:intersectionOf>
            </owl:Class>
        </owl:equivalentClass>
        <dc:description>A parameterized software execution of ACD/Labs PhysChem software library version 12.01. This refers to a particular run of the software.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000355 -->

    <owl:Class rdf:about="&resource;CHEMINF_000355">
        <rdfs:label>execution of Pipeline Pilot</rdfs:label>
        <owl:equivalentClass>
            <owl:Class>
                <owl:intersectionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                    <owl:Restriction>
                        <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                        <owl:someValuesFrom>
                            <owl:Class>
                                <owl:intersectionOf rdf:parseType="Collection">
                                    <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                    <owl:Restriction>
                                        <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                        <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000328"/>
                                    </owl:Restriction>
                                </owl:intersectionOf>
                            </owl:Class>
                        </owl:someValuesFrom>
                    </owl:Restriction>
                </owl:intersectionOf>
            </owl:Class>
        </owl:equivalentClass>
        <dc:description>A parameterized software execution of Pipeline Pilot. This refers to a particular run of the software.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000356 -->

    <owl:Class rdf:about="&resource;CHEMINF_000356">
        <rdfs:label>GGA Indigo</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000342"/>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000356"/>
        <obo:IAO_0000115>http://ggasoftware.com/opensource/indigo</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000357 -->

    <owl:Class rdf:about="&resource;CHEMINF_000357">
        <rdfs:label>execution of GGA Indigo</rdfs:label>
        <owl:equivalentClass>
            <owl:Class>
                <owl:intersectionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                    <owl:Restriction>
                        <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                        <owl:someValuesFrom>
                            <owl:Class>
                                <owl:intersectionOf rdf:parseType="Collection">
                                    <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                    <owl:Restriction>
                                        <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                        <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000356"/>
                                    </owl:Restriction>
                                </owl:intersectionOf>
                            </owl:Class>
                        </owl:someValuesFrom>
                    </owl:Restriction>
                </owl:intersectionOf>
            </owl:Class>
        </owl:equivalentClass>
        <dc:description>A parameterized software execution of GGA Indigo. This refers to a particular run of the software.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000358 -->

    <owl:Class rdf:about="&resource;CHEMINF_000358">
        <rdfs:label>molar volume calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000415"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Molar volume that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000359 -->

    <owl:Class rdf:about="&resource;CHEMINF_000359">
        <rdfs:label>density calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000416"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Density that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000360 -->

    <owl:Class rdf:about="&resource;CHEMINF_000360">
        <rdfs:label>flash point calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000417"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Flash point that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000361 -->

    <owl:Class rdf:about="&resource;CHEMINF_000361">
        <rdfs:label>enthalpy of vaporization calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000418"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Enthalpy of vaporization that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000362 -->

    <owl:Class rdf:about="&resource;CHEMINF_000362">
        <rdfs:label>vapour pressure calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000419"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Vapour pressure that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000363 -->

    <owl:Class rdf:about="&resource;CHEMINF_000363">
        <rdfs:label>organic carbon adsorption coefficient at pH 5.5 calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000413"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Organic carbon adsorption coefficient at pH 5.5 that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000364 -->

    <owl:Class rdf:about="&resource;CHEMINF_000364">
        <rdfs:label>organic carbon adsorption coefficient at pH 7.4 calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000413"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Organic carbon adsorption coefficient at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000365 -->

    <owl:Class rdf:about="&resource;CHEMINF_000365">
        <rdfs:label>bioconcentration factor at pH 5.5 calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000414"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Bioconcentration factor at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000366 -->

    <owl:Class rdf:about="&resource;CHEMINF_000366">
        <rdfs:label>bioconcentration factor at pH 7.4 calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000414"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Bioconcentration factor at pH 7.4 that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000367 -->

    <owl:Class rdf:about="&resource;CHEMINF_000367">
        <rdfs:label>number of rule of five violations calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000312"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Number of rule of five violations for a chemical structure that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000368 -->

    <owl:Class rdf:about="&resource;CHEMINF_000368">
        <rdfs:label>surface tension calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000420"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Surface tension, in dyne per centimetre, that has been calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000369 -->

    <owl:Class rdf:about="&resource;CHEMINF_000369">
        <rdfs:label xml:lang="en">covalent unit count generated by pubchem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000280"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000333"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000370 -->

    <owl:Class rdf:about="&resource;CHEMINF_000370">
        <rdfs:label xml:lang="en">defined atom stereocenter count generated by the pubchem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000206"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000333"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000371 -->

    <owl:Class rdf:about="&resource;CHEMINF_000371">
        <rdfs:label xml:lang="en">defined bond stereocenter count generated by pubchem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000214"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000333"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000372 -->

    <owl:Class rdf:about="&resource;CHEMINF_000372">
        <rdfs:label xml:lang="en">isotope atom count generated by pubchem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000301"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000333"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000373 -->

    <owl:Class rdf:about="&resource;CHEMINF_000373">
        <rdfs:label xml:lang="en">heavy atom count generated by pubchem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000300"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000333"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000374 -->

    <owl:Class rdf:about="&resource;CHEMINF_000374">
        <rdfs:label xml:lang="en">undefined atom stereocenter count generated by the pubchem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000212"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000333"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000375 -->

    <owl:Class rdf:about="&resource;CHEMINF_000375">
        <rdfs:label xml:lang="en">undefined bond stereocenter count generated by the pubchem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000215"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000333"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000376 -->

    <owl:Class rdf:about="&resource;CHEMINF_000376">
        <rdfs:label xml:lang="en">canonical smiles generated by OEChem</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000007"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000378"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000377 -->

    <owl:Class rdf:about="&resource;CHEMINF_000377">
        <rdfs:label xml:lang="en">OEChem software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000342"/>
        <obo:IAO_0000115>http://www.eyesopen.com/oechem-tk</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000378 -->

    <owl:Class rdf:about="&resource;CHEMINF_000378">
        <rdfs:label xml:lang="en">OEChem software library version 1.9.0</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000377"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000379 -->

    <owl:Class rdf:about="&resource;CHEMINF_000379">
        <rdfs:label xml:lang="en">isomeric SMILES generated by OEChem</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000032"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000378"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000380 -->

    <owl:Class rdf:about="&resource;CHEMINF_000380">
        <rdfs:label xml:lang="en">cycle count</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000209"/>
        <obo:IAO_0000115>A descriptor that specifies the integer count of cycles in a given molecular entity.</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000381 -->

    <owl:Class rdf:about="&resource;CHEMINF_000381">
        <rdfs:label xml:lang="en">aromatic cycle count</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000380"/>
        <obo:IAO_0000115>A descriptor that specifies the integer count of aromatic cycles in a given molecular entity.</obo:IAO_0000115>
        <obo:IAO_0000118>aromatic rings</obo:IAO_0000118>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000382 -->

    <owl:Class rdf:about="&resource;CHEMINF_000382">
        <rdfs:label xml:lang="en">IUPAC Name generated by LexiChem</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000107"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000384"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000383 -->

    <owl:Class rdf:about="&resource;CHEMINF_000383">
        <rdfs:label xml:lang="en">LexiChem</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000342"/>
        <obo:IAO_0000115>http://www.eyesopen.com/news/lexichem-v210-released</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000384 -->

    <owl:Class rdf:about="&resource;CHEMINF_000384">
        <rdfs:label xml:lang="en">LexiChem version 2.2.0</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000383"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000385 -->

    <owl:Class rdf:about="&resource;CHEMINF_000385">
        <rdfs:label xml:lang="en">Cactvs software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000342"/>
        <obo:IAO_0000115>http://www2.ccc.uni-erlangen.de/software/cactvs/tools.html</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000386 -->

    <owl:Class rdf:about="&resource;CHEMINF_000386">
        <rdfs:label xml:lang="en">Cactvs software library version 3.408</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000385"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000387 -->

    <owl:Class rdf:about="&resource;CHEMINF_000387">
        <rdfs:label xml:lang="en">hydrogen bond donor count calculated by cactvs</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000244"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000386"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000388 -->

    <owl:Class rdf:about="&resource;CHEMINF_000388">
        <rdfs:label xml:lang="en">hydrogen bond acceptor count calculated by cactvs</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000245"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000386"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000389 -->

    <owl:Class rdf:about="&resource;CHEMINF_000389">
        <rdfs:label xml:lang="en">rotatable bond count calculated by cactvs</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000254"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000386"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000390 -->

    <owl:Class rdf:about="&resource;CHEMINF_000390">
        <rdfs:label xml:lang="en">structure complexity calculated by cactvs</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000219"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000386"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000391 -->

    <owl:Class rdf:about="&resource;CHEMINF_000391">
        <rdfs:label xml:lang="en">tautomer count calculated by cactvs</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000202"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000386"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000392 -->

    <owl:Class rdf:about="&resource;CHEMINF_000392">
        <rdfs:label xml:lang="en">TPSA calculated by cactvs</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000174"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000386"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000393 -->

    <owl:Class rdf:about="&resource;CHEMINF_000393">
        <rdfs:label xml:lang="en">XLogP3 software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000342"/>
        <obo:IAO_0000115>http://www.sioc-ccbg.ac.cn/skins/ccbgwebsite/software/xlogp3/manual/XLOGP3_Manual.pdf</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000394 -->

    <owl:Class rdf:about="&resource;CHEMINF_000394">
        <rdfs:label xml:lang="en">XLogP3 software library version 3.0</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000393"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000395 -->

    <owl:Class rdf:about="&resource;CHEMINF_000395">
        <rdfs:label xml:lang="en">xlogp3 calculated by the xlogp3 software</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000186"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000394"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000396 -->

    <owl:Class rdf:about="&resource;CHEMINF_000396">
        <rdfs:label xml:lang="en">InChI calculated by library version 1.0.4</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000113"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000398"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000397 -->

    <owl:Class rdf:about="&resource;CHEMINF_000397">
        <rdfs:label xml:lang="en">InChI software library</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000342"/>
        <obo:IAO_0000115>http://old.iupac.org/inchi/download/index.html</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000398 -->

    <owl:Class rdf:about="&resource;CHEMINF_000398">
        <rdfs:label xml:lang="en">InChI software library version 1.0.4</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000397"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000399 -->

    <owl:Class rdf:about="&resource;CHEMINF_000399">
        <rdfs:label xml:lang="en">InChIKey generated by software version 1.0.4</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000059"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom>
                    <owl:Class>
                        <owl:intersectionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&resource;CHEMINF_000138"/>
                            <owl:Restriction>
                                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                                <owl:someValuesFrom>
                                    <owl:Class>
                                        <owl:intersectionOf rdf:parseType="Collection">
                                            <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                                            <owl:Restriction>
                                                <owl:onProperty rdf:resource="&bfo;BFO_0000050"/>
                                                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000398"/>
                                            </owl:Restriction>
                                        </owl:intersectionOf>
                                    </owl:Class>
                                </owl:someValuesFrom>
                            </owl:Restriction>
                        </owl:intersectionOf>
                    </owl:Class>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000400 -->

    <owl:Class rdf:about="&resource;CHEMINF_000400"/>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000404 -->

    <owl:Class rdf:about="&resource;CHEMINF_000404">
        <rdfs:subClassOf rdf:resource="&bfo;BFO_0000016"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000405 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000405">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000406 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000406">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000407 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000407">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000408 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000408">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000409 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000409">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000410 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000410">
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000577"/>
    </rdf:Description>
    

    <!-- http://semanticscience.org/resource/CHEMINF_000567 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000567">
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000577"/>
    </rdf:Description>


    <!-- http://semanticscience.org/resource/CHEMINF_000568 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000568">
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000577"/>
    </rdf:Description>


    <!-- http://semanticscience.org/resource/CHEMINF_000411 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000411">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000412 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000412">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000414 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000414">
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000416 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000416">
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000417 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000417">
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000429 -->

    <owl:Class rdf:about="&resource;CHEMINF_000429">
        <rdfs:label xml:lang="en">OEChem software library version 1.7.6</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000377"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000430 -->

    <owl:Class rdf:about="&resource;CHEMINF_000430">
        <rdfs:label xml:lang="en">structural alert count</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000209"/>
        <obo:IAO_0000115>The number of structural alerts, that is, unwanted features as defined according to the procedure followed in Brenk et al., 2008. 
Brenk R, et al. Lessons learnt from assembling screening libraries for drug discovery for neglected diseases. Chem Med Chem. 2008;3:435–444. </obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000431 -->

    <owl:Class rdf:about="&resource;CHEMINF_000431">
        <rdfs:label xml:lang="en">weighted quantitative estimate of drug-likeness</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <obo:IAO_0000118>QED weighted</obo:IAO_0000118>
        <obo:IAO_0000115>A descriptor which gives a quantitative estimate of drug likeness according to the procedure outlined in Bickerton et al., 2012. 

http://www.ncbi.nlm.nih.gov/pubmed/22270643
Nat Chem. 2012 Jan 24;4(2):90-8. doi: 10.1038/nchem.1243.
Quantifying the chemical beauty of drugs.
Bickerton GR, Paolini GV, Besnard J, Muresan S, Hopkins AL.</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000432 -->

    <owl:Class rdf:about="&resource;CHEMINF_000432">
        <rdfs:label xml:lang="en">freezing point descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A descriptor that indicates the temperature at which a chemical substance undergoes a state transition from gas or liquid to solid, under standard conditions.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000433 -->

    <owl:Class rdf:about="&resource;CHEMINF_000433">
        <rdfs:label xml:lang="en">Henry&apos;s Law constant</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Henry&apos;s law, formulated by William Henry in 1803, states &quot;At a constant temperature, the amount of a given gas that dissolves in a given type and volume of liquid is directly proportional to the partial pressure of that gas in equilibrium with that liquid.&quot; Henry&apos;s law can be put into mathematical terms (at constant temperature) as
    p = kHc
where p is the partial pressure of the solute in the gas above the solution, c is the concentration of the solute and kH is a constant with the dimensions of pressure divided by concentration. The constant, known as the Henry&apos;s law constant, depends on the solute, the solvent and the temperature.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000434 -->

    <owl:Class rdf:about="&resource;CHEMINF_000434">
        <rdfs:label xml:lang="en">atmospheric OH rate constant</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A physical descriptor for the rate constant of a reaction of a chemical entity with OH. This is used to describe the atmospheric behaviour (i.e. stability) of the entity. </dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000435 -->

    <owl:Class rdf:about="&resource;CHEMINF_000435">
        <rdfs:label xml:lang="en">upper explosive limit descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A physical descriptor for the upper explosive limit of the entity in air as a percentage by volume at room temperature. </dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000436 -->

    <owl:Class rdf:about="&resource;CHEMINF_000436">
        <rdfs:label xml:lang="en">lower explosive limit descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A physical descriptor for the lower explosive limit in air as a percentage by volume at room temperature</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000437 -->

    <owl:Class rdf:about="&resource;CHEMINF_000437">
        <rdfs:label xml:lang="en">minimum explosive concentration descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A physical descriptor for the minimum explosive concentration. </dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000438 -->

    <owl:Class rdf:about="&resource;CHEMINF_000438">
        <rdfs:label xml:lang="en">specific gravity descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A physical descriptor of the ratio of the density of chemical substance to the density of a reference substance. The reference substance is usually water for liquids or air for gases. </dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000439 -->

    <owl:Class rdf:about="&resource;CHEMINF_000439">
        <rdfs:label xml:lang="en">relative density descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A descriptor of the relative density of gases referenced to air as 1, which indicates how many times a gas is heavier than air at the same temperature. </dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000440 -->

    <owl:Class rdf:about="&resource;CHEMINF_000440">
        <rdfs:label xml:lang="en">vapor density descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A descriptor of the density of a vapour in relation in that of hydrogen, defined as the mass of a certain volume of the given substance divided by the mass of the same volume of hydrogen. </dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000441 -->

    <owl:Class rdf:about="&resource;CHEMINF_000441">
        <rdfs:label xml:lang="en">odor detection threshold descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A physical descriptor for the lowest concentration of an odorant chemical entity that is perceivable by the human sense of smell. </dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000442 -->

    <owl:Class rdf:about="&resource;CHEMINF_000442">
        <rdfs:label xml:lang="en">pH descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A physical descriptor which gives a measure of the acidity or basicity of an aqueous solution, defined as the decimal logarithm of the reciprocal of the hydrogen ion activity in a solution. </dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000443 -->

    <owl:Class rdf:about="&resource;CHEMINF_000443">
        <rdfs:label xml:lang="en">evaporation rate descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A physical descriptor of the rate of evaporation of a liquid under standard conditions. </dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000444 -->

    <owl:Class rdf:about="&resource;CHEMINF_000444">
        <rdfs:label xml:lang="en">autoignition temperature descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A physical descriptor of the lowest temperature at a substance will spontaneously ignite in a normal atmosphere without an external source of ignition. </dc:description>
        <obo:IAO_0000118>kindling point</obo:IAO_0000118>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000445 -->

    <owl:Class rdf:about="&resource;CHEMINF_000445">
        <rdfs:label xml:lang="en">soil half-life descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;IAO_0000136"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000266"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A physical descriptor for the time it takes for half of a portion of substance of a given type to decompose in soil under standard conditions. </dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000446 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000446">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </rdf:Description>
    

    <!-- http://semanticscience.org/resource/CHEMINF_000569 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000569">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </rdf:Description>



    <!-- http://semanticscience.org/resource/CHEMINF_000447 -->

    <rdf:Description rdf:about="&resource;CHEMINF_000447">
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </rdf:Description>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000448 -->

    <owl:Class rdf:about="&resource;CHEMINF_000448">
        <rdfs:label xml:lang="en">metal atom count</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000263"/>
        <obo:IAO_0000115>A descriptor that specifies the integer count of metal atoms in a given chemical entity. </obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000449 -->

    <owl:Class rdf:about="&resource;CHEMINF_000449">
        <rdfs:label xml:lang="en">oxygen atom count</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000263"/>
        <obo:IAO_0000115>A descriptor that specifies the integer count of oxygen atoms in a given chemical entity. </obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000450 -->

    <owl:Class rdf:about="&resource;CHEMINF_000450"/>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000451 -->

    <owl:Class rdf:about="&resource;CHEMINF_000451">
        <rdfs:label>software module to calculate a molecular descriptor</rdfs:label>
        <owl:equivalentClass>
            <owl:Class>
                <owl:intersectionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="&resource;CHEMINF_000103"/>
                    <owl:Restriction>
                        <owl:onProperty rdf:resource="&resource;CHEMINF_000331"/>
                        <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000065"/>
                    </owl:Restriction>
                </owl:intersectionOf>
            </owl:Class>
        </owl:equivalentClass>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000047"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000450"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>A software module to calculate a molecular descriptor is software module that implements an algorithm which calculates a descriptor value for a molecular entity.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000464 -->

    <owl:Class rdf:about="&resource;CHEMINF_000464">
        <rdfs:label>chemical database identifier</rdfs:label>
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000577"/>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000061"/>
        <obo:IAO_0000117>Person: Colin Batchelor</obo:IAO_0000117>
        <obo:IAO_0000115>An identifying descriptor which is used within a particular database system to identify a chemical system.</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000465 -->

    <owl:Class rdf:about="&resource;CHEMINF_000465">
        <rdfs:label>ChemSpider validated synonym</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000044"/>
        <obo:IAO_0000117>Person: Colin Batchelor</obo:IAO_0000117>
        <obo:IAO_0000115>A preferred name in ChemSpider by virtue of having been validated by a curator.</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000466 -->

    <owl:Class rdf:about="&resource;CHEMINF_000466">
        <rdfs:label>ChemSpider unvalidated synonym</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000043"/>
        <obo:IAO_0000115>A molecular entity name in the ChemSpider database which has not been validated by a curator.</obo:IAO_0000115>
        <obo:IAO_0000117>Person: Colin Batchelor</obo:IAO_0000117>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000467 -->

    <owl:Class rdf:about="&resource;CHEMINF_000467">
        <rdfs:label>validated chemical database identifier</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&obo;OBI_0000312"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000469"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <obo:IAO_0000117>Person: Colin Batchelor</obo:IAO_0000117>
        <obo:IAO_0000115>A chemical database identifier which has been validated by a curator.</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000468 -->

    <owl:Class rdf:about="&resource;CHEMINF_000468">
        <rdfs:label>curator role</rdfs:label>
        <rdfs:subClassOf rdf:resource="&bfo;BFO_0000023"/>
        <obo:IAO_0000115>A role inhering in a person which is realized when they perform a curation task.</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000469 -->

    <owl:Class rdf:about="&resource;CHEMINF_000469">
        <rdfs:label>CRID validation</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000471"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                <owl:someValuesFrom rdf:resource="&obo;IAO_0000577"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <obo:IAO_0000115>A planned process in which a person bearing a curator role confirms an association between a CRID and an information content entity.</obo:IAO_0000115>
        <obo:IAO_0000117>Person: Colin Batchelor</obo:IAO_0000117>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000470 -->

    <owl:Class rdf:about="&resource;CHEMINF_000470">
        <rdfs:label>chemical name devalidation</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000471"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000043"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <obo:IAO_0000115>A planned process in which a person bearing a curator role marks an association between a chemical name and an information content entity as unconfirmed.</obo:IAO_0000115>
        <obo:IAO_0000117>Person: Colin Batchelor</obo:IAO_0000117>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000471 -->

    <owl:Class rdf:about="&resource;CHEMINF_000471">
        <rdfs:label>CRID registry curation</rdfs:label>
        <rdfs:subClassOf rdf:resource="&obo;OBI_0000011"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                <owl:someValuesFrom rdf:resource="&obo;IAO_0000579"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <obo:IAO_0000115>A planned process in which a person bearing a curator role modifies a CRID registry.</obo:IAO_0000115>
        <obo:IAO_0000117>Person: Colin Batchelor</obo:IAO_0000117>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000472 -->

    <owl:Class rdf:about="&resource;CHEMINF_000472">
        <rdfs:label>chemical name validation</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000471"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000043"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <obo:IAO_0000117>Person: Colin Batchelor</obo:IAO_0000117>
        <obo:IAO_0000115>A planned process in which a person bearing a curator role confirms an association between a chemical name and an information content entity.</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000473 -->

    <owl:Class rdf:about="&resource;CHEMINF_000473">
        <rdfs:label>chemical name deprecation</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000471"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000043"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <obo:IAO_0000117>Person: Colin Batchelor</obo:IAO_0000117>
        <obo:IAO_0000115>A planned process in which a person bearing a curator role deprecates an association between a chemical name and an information content entity.</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000474 -->

    <owl:Class rdf:about="&resource;CHEMINF_000474">
        <rdfs:label>CRID deprecation</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000471"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                <owl:someValuesFrom rdf:resource="&obo;IAO_0000577"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <obo:IAO_0000115>A planned process in which an association between a CRID and an information content entity is deprecated.</obo:IAO_0000115>
        <rdfs:comment>This can be done automatically; it does not need a person bearing a curator role.</rdfs:comment>
        <obo:IAO_0000117>Person: Colin Batchelor</obo:IAO_0000117>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000475 -->

    <owl:Class rdf:about="&resource;CHEMINF_000475">
        <rdfs:label>CRID devalidation</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000471"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&bfo;RO_0000057"/>
                <owl:someValuesFrom rdf:resource="&obo;IAO_0000577"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <obo:IAO_0000115>A planned process in which an association between a CRID and an information content entity is marked as unconfirmed.</obo:IAO_0000115>
        <obo:IAO_0000117>Person: Colin Batchelor</obo:IAO_0000117>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000476 -->

    <owl:Class rdf:about="&resource;CHEMINF_000476">
        <rdfs:label>ChemSpider title</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000465"/>
        <obo:IAO_0000115>A ChemSpider validated synonym that has been identified as a title by the ChemSpider software.</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000484 -->

    <owl:Class rdf:about="&resource;CHEMINF_000484">
        <rdfs:label>average molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000216"/>
        <obo:IAO_0000117>Person: Colin Batchelor</obo:IAO_0000117>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000485 -->

    <owl:Class rdf:about="&resource;CHEMINF_000485">
        <rdfs:label>monoisotopic molecular weight descriptor calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000218"/>
        <obo:IAO_0000117>Person: Colin Batchelor</obo:IAO_0000117>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000487 -->

    <owl:Class rdf:about="&resource;CHEMINF_000487">
        <rdfs:label xml:lang="en">energy band gap</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000016"/>
        <obo:IAO_0000118>energy gap</obo:IAO_0000118>
        <obo:IAO_0000118>band gap</obo:IAO_0000118>
        <obo:IAO_0000115>A descriptor that describes the energy range in a solid where no electron states can exist. In graphs of the electron band structure of solids, the band gap generally refers to the energy difference (in electron volts) between the top of the valence band and the bottom of the conduction band in insulators and semiconductors. [http://en.wikipedia.org/wiki/Band_gap]</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000488 -->

    <owl:Class rdf:about="&resource;CHEMINF_000488">
        <rdfs:label xml:lang="en">metal element mass descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000083"/>
        <obo:IAO_0000115>A descriptor describing the mass of the metal element component of a composite substance. </obo:IAO_0000115>
        <obo:IAO_0000118>metal element mass</obo:IAO_0000118>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000490 -->

    <owl:Class rdf:about="&resource;CHEMINF_000490">
        <rdfs:label>molecular formula calculated by ACD/Labs PhysChem software library version 12.01</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000042"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&ontologies;is_output_of"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000354"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <dc:description>Molecular formula for a chemical structure as calculated by ACD/Labs PhysChem software library version 12.01.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000496 -->

    <owl:Class rdf:about="&resource;CHEMINF_000496">
        <rdfs:label xml:lang="en">partition coefficient</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000025"/>
        <obo:IAO_0000115>The ratio of a dissolved substance in a two-phase system, giving a measure of the difference in solubility of the substance in the two phases.</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000500 -->

    <owl:Class rdf:about="&resource;CHEMINF_000500">
        <rdfs:label>parameter data item</rdfs:label>
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000027"/>
        <obo:IAO_0000115>A parameter data item is a data item that plays the role of a parameter to a software method. </obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000501 -->

    <owl:Class rdf:about="&resource;CHEMINF_000501">
        <rdfs:label>numeric data item</rdfs:label>
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000027"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000047"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000509"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000012"/>
                <owl:someValuesFrom>
                    <rdfs:Datatype>
                        <owl:unionOf rdf:parseType="Collection">
                            <rdf:Description rdf:about="&xsd;decimal"/>
                            <rdf:Description rdf:about="&xsd;float"/>
                            <rdf:Description rdf:about="&xsd;integer"/>
                            <rdf:Description rdf:about="&xsd;long"/>
                        </owl:unionOf>
                    </rdfs:Datatype>
                </owl:someValuesFrom>
            </owl:Restriction>
        </rdfs:subClassOf>
        <owl:disjointWith rdf:resource="&resource;CHEMINF_000502"/>
        <obo:IAO_0000115>A numeric data item is a data item which has a value which is numeric. </obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000502 -->

    <owl:Class rdf:about="&resource;CHEMINF_000502">
        <rdfs:label>textual data item</rdfs:label>
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000027"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000047"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000510"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000012"/>
                <owl:someValuesFrom rdf:resource="&xsd;string"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <obo:IAO_0000115>A textual data item is a data item which has a value that has at least some non-numeric characters included in it. </obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000503 -->

    <owl:Class rdf:about="&resource;CHEMINF_000503">
        <rdfs:label>numeric parameter</rdfs:label>
        <owl:equivalentClass>
            <owl:Class>
                <owl:intersectionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="&resource;CHEMINF_000500"/>
                    <rdf:Description rdf:about="&resource;CHEMINF_000501"/>
                </owl:intersectionOf>
            </owl:Class>
        </owl:equivalentClass>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000500"/>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000501"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000504 -->

    <owl:Class rdf:about="&resource;CHEMINF_000504">
        <rdfs:label>textual parameter</rdfs:label>
        <owl:equivalentClass>
            <owl:Class>
                <owl:intersectionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="&resource;CHEMINF_000500"/>
                    <rdf:Description rdf:about="&resource;CHEMINF_000502"/>
                </owl:intersectionOf>
            </owl:Class>
        </owl:equivalentClass>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000500"/>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000502"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000509 -->

    <owl:Class rdf:about="&resource;CHEMINF_000509">
        <rdfs:label>numeric data format specification</rdfs:label>
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000098"/>
        <obo:IAO_0000115>A numeric data format specification is a data format specification for data items which are numeric, that is, they contain only numeric values.  </obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000510 -->

    <owl:Class rdf:about="&resource;CHEMINF_000510">
        <rdfs:label>textual data format specification</rdfs:label>
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000098"/>
        <obo:IAO_0000115>A textual data format specification is a specification of the format of data items which are textual, that is, they consist of character data. </obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000511 -->

    <owl:Class rdf:about="&resource;CHEMINF_000511">
        <rdfs:label>numeric chemical descriptor</rdfs:label>
        <owl:equivalentClass>
            <owl:Class>
                <owl:intersectionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="&resource;CHEMINF_000123"/>
                    <rdf:Description rdf:about="&resource;CHEMINF_000501"/>
                </owl:intersectionOf>
            </owl:Class>
        </owl:equivalentClass>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000123"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000512 -->

    <owl:Class rdf:about="&resource;CHEMINF_000512">
        <rdfs:label>textual chemical descriptor</rdfs:label>
        <owl:equivalentClass>
            <owl:Class>
                <owl:intersectionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="&resource;CHEMINF_000123"/>
                    <rdf:Description rdf:about="&resource;CHEMINF_000502"/>
                </owl:intersectionOf>
            </owl:Class>
        </owl:equivalentClass>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000123"/>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000513 -->

    <owl:Class rdf:about="&resource;CHEMINF_000513"/>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000515 -->

    <owl:Class rdf:about="&resource;CHEMINF_000515">
        <rdfs:label xml:lang="en">specific surface area</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000101"/>
        <obo:IAO_0000115>A property of solids which is the total surface area of a material per unit of mass, solid or bulk volume, or cross-sectional area. </obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000516 -->

    <owl:Class rdf:about="&resource;CHEMINF_000516">
        <rdfs:label xml:lang="en">group of an atom</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000136"/>
        <dc:description>Descriptor that returns the group in the periodic table of a given atom.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000550 -->

    <owl:Class rdf:about="&resource;CHEMINF_000550">
        <rdfs:label>ChEBI name</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000044"/>
        <obo:IAO_0000115>A ChEBI name is a preferred name annotated by the ChEBI database.  The ChEBI name has the additional feature that it is unique within the ChEBI dataset. </obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000552 -->

    <owl:Class rdf:about="&resource;CHEMINF_000552">
        <rdfs:label xml:lang="en">algorithm to interpret a connection table</rdfs:label>
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000064"/>
        <dc:description>An algorithm that specifies how to take a connection table and convert it into a representation of a molecule.</dc:description>
        <obo:IAO_0000117>Colin Batchelor</obo:IAO_0000117>
        <rdfs:comment>This may of course not be successful!</rdfs:comment>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000553 -->

    <owl:Class rdf:about="&resource;CHEMINF_000553">
        <rdfs:label xml:lang="en">structural standardization error</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000507"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000606"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000424"/>
            </owl:Restriction>
        </rdfs:subClassOf>
        <obo:IAO_0000117>Colin Batchelor</obo:IAO_0000117>
        <dc:description>An error message produced in the execution of a structural standardiation algorithm.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000554 -->

    <owl:Class rdf:about="&resource;CHEMINF_000554">
        <rdfs:label xml:lang="en">structural standardization warning</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000506"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000606"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000423"/>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000555 -->

    <owl:Class rdf:about="&resource;CHEMINF_000555">
        <rdfs:label xml:lang="en">connection table interpretation warning</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000506"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000606"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000552"/>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000556 -->

    <owl:Class rdf:about="&resource;CHEMINF_000556">
        <rdfs:label xml:lang="en">connection table interpretation error</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000507"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000606"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000552"/>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000557 -->

    <owl:Class rdf:about="&resource;CHEMINF_000557">
        <rdfs:label xml:lang="en">information data item</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000505"/>
        <dc:description>A software message data item which is merely intended to convey information and not a warning or an error.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000558 -->

    <owl:Class rdf:about="&resource;CHEMINF_000558">
        <rdfs:label xml:lang="en">connection table interpretation information data item</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000557"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000606"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000552"/>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000559 -->

    <owl:Class rdf:about="&resource;CHEMINF_000559">
        <rdfs:label xml:lang="en">structural standardization information data item</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000557"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000606"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000424"/>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000560 -->

    <owl:Class rdf:about="&resource;CHEMINF_000560">
        <rdfs:label xml:lang="en">structural validation information data item</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000557"/>
        <rdfs:subClassOf>
            <owl:Restriction>
                <owl:onProperty rdf:resource="&resource;CHEMINF_000606"/>
                <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000423"/>
            </owl:Restriction>
        </rdfs:subClassOf>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000561 -->

    <owl:Class rdf:about="&resource;CHEMINF_000561">
        <rdfs:label>drug trade name</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000043"/>
        <obo:IAO_0000115>Trade name of a drug compound.</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000562 -->

    <owl:Class rdf:about="&resource;CHEMINF_000562">
        <rdfs:label>International Non-proprietary Name</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000043"/>
        <short_name>INN</short_name>
        <obo:IAO_0000115>International Non-proprietary Name, defined by the WHO.</obo:IAO_0000115>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000563 -->

    <owl:Class rdf:about="&resource;CHEMINF_000563">
        <rdfs:label>Unique Ingredient Identifier</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
        <dc:description>Identifier used by the USA Food and Drug Administration.</dc:description>
        <short_name>UNII</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000564 -->

    <owl:Class rdf:about="&resource;CHEMINF_000564">
        <rdfs:label>LipidMaps identifier</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
        <dc:description>Identifier used by the LipidMaps database, http://www.lipidmaps.org/.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000565 -->

    <owl:Class rdf:about="&resource;CHEMINF_000565">
        <rdfs:label>National Service Center number</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
        <dc:description>Identifier used by the Cancer Chemotherapy National Service Center.</dc:description>
        <short_name>NSC number</short_name>
    </owl:Class>
    

    <!-- http://semanticscience.org/resource/CHEMINF_000566 -->

    <owl:Class rdf:about="&resource;CHEMINF_000566">
        <rdfs:label>RTECS identifier</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
	<dc:description>Identifier used by the RTECS database (http://www.cdc.gov/niosh/rtecs/).</dc:description>
    </owl:Class>


    <!-- http://semanticscience.org/resource/CHEMINF_0000574 -->

    <owl:Class rdf:about="&resource;CHEMINF_0000574">
        <owl:equivalentClass>
            <owl:Class>
                <owl:intersectionOf rdf:parseType="Collection">
                    <rdf:Description rdf:about="&obo;IAO_0000028"/>
                    <owl:Restriction>
                        <owl:onProperty rdf:resource="&obo;IAO_0000219"/>
                        <owl:someValuesFrom rdf:resource="&resource;CHEMINF_000085"/>
                    </owl:Restriction>
                </owl:intersectionOf>
            </owl:Class>
        </owl:equivalentClass>
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000028"/>
        <obo:IAO_0000112>In publications of chemical reseach the chemical structure descriptors, e.g. chamical graphs, are often labeled with short names, the local chemical structure symbols, to be more easily referenced in other sections of the publication or supplementary data.</obo:IAO_0000112>
        <obo:IAO_0000115>A symbol that is used within a particular local context to denote the descriptor, e.g. a chemical graph, that is used within this context to refer to a specific chemical structure.</obo:IAO_0000115>
        <obo:IAO_0000117 rdf:resource="http://orcid.org/0000-0002-1595-3213"/>
        <obo:IAO_0000118>local chemical structure identifier</obo:IAO_0000118>
        <rdfs:label xml:lang="en">local chemical structure symbol</rdfs:label>
        <skos:broadMatch rdf:resource="http://purl.allotrope.org/ontologies/result#AFR_0000919"/>
    </owl:Class>
    

    <!-- http://semanticscience.org/resource/CHEMINF_0000575 -->

    <owl:Class rdf:about="&resource;CHEMINF_0000575">
        <rdfs:subClassOf rdf:resource="&obo;IAO_0000028"/>
        <obo:IAO_0000112>The letter-code and number in your lab journal, used to denote a sample.</obo:IAO_0000112>
        <obo:IAO_0000115>A symbol that is used to denote a chemical sample within a local context.</obo:IAO_0000115>
        <obo:IAO_0000117 rdf:resource="http://orcid.org/0000-0002-1595-3213"/>
        <obo:IAO_0000118>local chemical sample identifier</obo:IAO_0000118>
        <rdfs:label xml:lang="en">local chemical sample symbol</rdfs:label>
        <skos:broadMatch rdf:resource="http://purl.allotrope.org/ontologies/result#AFR_0001118"/>
    </owl:Class>


    <!-- http://semanticscience.org/resource/CHEMINF_001500 -->

    <owl:Class rdf:about="&resource;CHEMINF_001500">
        <rdfs:label xml:lang="en">BCUT</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <bibo:doi rdf:datatype="&xsd;string"> http://dx.doi.org/10.1021/ci980137x</bibo:doi>
        <short_name>BCUT</short_name>
        <dc:description>Eigenvalue based descriptor noted for its utility in chemical diversity.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001501 -->

    <owl:Class rdf:about="&resource;CHEMINF_001501">
        <rdfs:label xml:lang="en">bond partial pi charge</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <short_name>bondPartialPiCharge</short_name>
        <dc:description>Descriptor that calculates bond-pi Partial charge of a bond by determining the difference the Partial Pi Charge on atoms A and B of a bond (based in Gasteiger Charge).</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001502 -->

    <owl:Class rdf:about="&resource;CHEMINF_001502">
        <rdfs:label xml:lang="en">bond partial sigma charge</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <dc:description>Descriptor that calculates bond-sigma Partial charge of a bond.</dc:description>
        <short_name>bondPartialSigmaCharge</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001503 -->

    <owl:Class rdf:about="&resource;CHEMINF_001503">
        <rdfs:label xml:lang="en">bond partial total charge</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <dc:description>Descriptor that calculates bond-total Partial charge of a bond.</dc:description>
        <short_name>bondPartialTCharge</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001504 -->

    <owl:Class rdf:about="&resource;CHEMINF_001504">
        <rdfs:label xml:lang="en">bond sigma electronegativity</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <dc:description>Descriptor that calculates of bond-Polarizability of a bond by determining the difference the Sigma electronegativity on atoms A and B of a bond.</dc:description>
        <short_name>bondSigmaElectronegativity</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001505 -->

    <owl:Class rdf:about="&resource;CHEMINF_001505">
        <rdfs:label xml:lang="en">bonds to Atom</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <dc:description>Descriptor based on the number of bonds on the shortest path between two atoms (topological distance).</dc:description>
        <rdfs:comment>This is the shortest distance between a pair of atoms in a graph, defined as the number of edges in the shortest path between the atom pair in the molecular graph.</rdfs:comment>
        <short_name>bondsToAtom</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001506 -->

    <owl:Class rdf:about="&resource;CHEMINF_001506">
        <rdfs:label xml:lang="en">chi chain indices</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <dc:description>Evluates the simple and valence chi chain descriptors (Kier and Hall) of orders 3, 4, 5, 6 and 7. </dc:description>
        <rdfs:comment>It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.</rdfs:comment>
        <short_name>chiChain</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001507 -->

    <owl:Class rdf:about="&resource;CHEMINF_001507">
        <rdfs:label xml:lang="en">chi cluster indices</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <rdfs:comment> It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.</rdfs:comment>
        <short_name>chiCluster</short_name>
        <dc:description>Evluates the simple and valence chi cluster descriptors (Kier and Hall) of orders 3, 4,5 and 6.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001508 -->

    <owl:Class rdf:about="&resource;CHEMINF_001508">
        <rdfs:label xml:lang="en">chi path indices</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <short_name>chiPath</short_name>
        <dc:description>Evaluates the Kier and Hall Chi path indices of orders 0,1,2,3,4,5,6 and 7.  </dc:description>
        <rdfs:comment>It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.</rdfs:comment>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001509 -->

    <owl:Class rdf:about="&resource;CHEMINF_001509">
        <rdfs:label xml:lang="en">chi path-cluster indices</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <dc:description>Evaluates the Kier and Hall Chi path cluster indices of orders 4,5 and 6.</dc:description>
        <rdfs:comment>It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.</rdfs:comment>
        <short_name>chiPathCluster</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001510 -->

    <owl:Class rdf:about="&resource;CHEMINF_001510">
        <rdfs:label xml:lang="en">gravitational index</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000093"/>
        <bibo:doi rdf:datatype="&xsd;string">http://dx.doi.org/10.1021/jp953224q</bibo:doi>
        <dc:description>Descriptor characterizing the mass distribution of the molecule.</dc:description>
        <short_name>gravitationalIndex</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001511 -->

    <owl:Class rdf:about="&resource;CHEMINF_001511">
        <rdfs:label xml:lang="en">gravitational index (square and cube roots)</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_001510"/>
        <bibo:doi rdf:datatype="&xsd;string">http://dx.doi.org/10.1021/ci980029a</bibo:doi>
        <dc:description>Descriptor characterizing the mass distribution of the molecule as the square or cube root of the gravitational index.</dc:description>
        <short_name>gravitationalIndex_SquareAndCubeRoots</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001512 -->

    <owl:Class rdf:about="&resource;CHEMINF_001512">
        <rdfs:label xml:lang="en">acceptor field atoms (Boehm,Klebe)</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <bibo:doi rdf:datatype="&xsd;string">http://dx.doi.org/10.1021/jm011039x</bibo:doi>
        <dc:description>Counts the number of acceptor field atoms for a carbonyl oxygen probe using force field based definition.</dc:description>
        <short_name>hBondAcceptorsBoehmKlebe</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001513 -->

    <owl:Class rdf:about="&resource;CHEMINF_001513">
        <rdfs:label xml:lang="en">hydrogen bond acceptors (Daylight)</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <rdfs:comment>SMILES on-line tutorial, http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html)</rdfs:comment>
        <short_name>hBondacceptorsDaylight</short_name>
        <dc:description>Descriptor that calculates the number of hydrogen bond acceptors (by Daylight).</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001514 -->

    <owl:Class rdf:about="&resource;CHEMINF_001514">
        <rdfs:label xml:lang="en">acceptors or donors field atoms (Boehm,Klebe)</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <bibo:doi rdf:datatype="&xsd;string">http://dx.doi.org/10.1021/jm011039x</bibo:doi>
        <dc:description>Counts the number of acceptor/donor field atoms for a carbonyl oxygen or amino hydrogen probe. </dc:description>
        <short_name>hBondAcceptorsDonorsBoehmKlebe</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001515 -->

    <owl:Class rdf:about="&resource;CHEMINF_001515">
        <rdfs:label xml:lang="en">donor field atoms (Boehm,Klebe)</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <bibo:doi rdf:datatype="&xsd;string">http://dx.doi.org/10.1021/jm011039x</bibo:doi>
        <short_name>hBondDonorsBoehmKlebe</short_name>
        <dc:description>Counts the number of donor field atoms for an amino hydrogen probe.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001516 -->

    <owl:Class rdf:about="&resource;CHEMINF_001516">
        <rdfs:label xml:lang="en">hydrogen bond donors (Daylight)</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <short_name>hBondDonorsDaylight</short_name>
        <rdfs:comment>SMILES on-line tutorial, http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html)</rdfs:comment>
        <dc:description>Descriptor that calculates the number of hydrogen bond donors (by Daylight).</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001517 -->

    <owl:Class rdf:about="&resource;CHEMINF_001517">
        <rdfs:label xml:lang="en">proton belonging to an aromatic system</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000136"/>
        <short_name>isProtonInAromaticSystem</short_name>
        <dc:description>Descriptor returns 1 if the protons is directly bonded to an aromatic system, it returns 2 if the distance between aromatic system and proton is 2 bonds, and it return 0 for other positions.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001518 -->

    <owl:Class rdf:about="&resource;CHEMINF_001518">
        <rdfs:label xml:lang="en">proton belonging to a pi-system</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000136"/>
        <short_name>isProtonInConjugatedPiSystem</short_name>
        <dc:description>Descriptor returns true if the protons is directly bonded to a pi system.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001519 -->

    <owl:Class rdf:about="&resource;CHEMINF_001519">
        <rdfs:label xml:lang="en">Kier Hall SMARTS</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <bibo:doi rdf:datatype="&xsd;string">http://dx.doi.org/10.3390/91201004</bibo:doi>
        <dc:description>Counts the number of occurrences of the E-state fragments.</dc:description>
        <short_name>kierHallSmarts</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001520 -->

    <owl:Class rdf:about="&resource;CHEMINF_001520">
        <rdfs:label xml:lang="en">molecular distance edge</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <bibo:doi rdf:datatype="&xsd;string">http://dx.doi.org/10.1021/ci970109z</bibo:doi>
        <dc:description>Evaluate molecular distance edge descriptors for C, N and O.</dc:description>
        <short_name>mde</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001521 -->

    <owl:Class rdf:about="&resource;CHEMINF_001521">
        <rdfs:label xml:lang="en">moments of inertia</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000093"/>
        <dc:description>Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration.</dc:description>
        <short_name>momentOfInertia</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001522 -->

    <owl:Class rdf:about="&resource;CHEMINF_001522">
        <rdfs:label xml:lang="en">partial total charge (MMFF94)</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <short_name>partialTChargeMMFF94</short_name>
        <dc:description>Descriptor that calculates total partial charges of an heavy atom.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001523 -->

    <owl:Class rdf:about="&resource;CHEMINF_001523">
        <rdfs:label xml:lang="en">period of an atom</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000136"/>
        <short_name>period</short_name>
        <dc:description>Descriptor that returns the period in the periodic table of an atom belonging to an atom container.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001524 -->

    <owl:Class rdf:about="&resource;CHEMINF_001524">
        <rdfs:label xml:lang="en">pi-contact of two atoms</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000136"/>
        <dc:description>Descriptor that check if two atoms have pi-contact (this is true when there is one and the same conjugated pi-system which contains both atoms, or directly linked neighboors of the atoms).</dc:description>
        <short_name>piContact</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001525 -->

    <owl:Class rdf:about="&resource;CHEMINF_001525">
        <rdfs:label xml:lang="en">proton total partial charge</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <short_name>protonPartialCharge</short_name>
        <dc:description>Descriptor that calculates partial charges of an heavy atom and its protons based on Gasteiger Marsili (PEOE).</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001526 -->

    <owl:Class rdf:about="&resource;CHEMINF_001526">
        <rdfs:label xml:lang="en">RDF proton descriptor</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <bibo:doi rdf:datatype="&xsd;string">http://dx.doi.org/10.1021/ac010737m</bibo:doi>
        <dc:description>Calculation of RDF proton descriptor.</dc:description>
        <short_name>rdfProtonCalculatedValues</short_name>
        <rdfs:comment>This is a mixed descriptor: topological, geometrical and electronic descriptor.</rdfs:comment>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001527 -->

    <owl:Class rdf:about="&resource;CHEMINF_001527">
        <rdfs:label xml:lang="en">TAE RECON descriptors for amino acid sequences</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <bibo:doi rdf:datatype="&xsd;string">http://dx.doi.org/10.1016/0097-8485(94)00052-G</bibo:doi>
        <short_name>taeAminoAcid</short_name>
        <dc:description>Descriptors are derived from pre-calculated quantum mechanical parameters by using the paramaters for amino acids and evaluating a set of 147 descriptors for peptide sequences.</dc:description>
        <rdfs:comment>{@cdk.cite BREN1995} {@cdk.cite BREN1997} {@cdk.cite WHITE2003}</rdfs:comment>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001528 -->

    <owl:Class rdf:about="&resource;CHEMINF_001528">
        <rdfs:label xml:lang="en">weighted path</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <short_name>weightedPath</short_name>
        <dc:description>The weighted path (molecular ID) descriptors were described by Randic and they characterize molecular branching.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001529 -->

    <owl:Class rdf:about="&resource;CHEMINF_001529">
        <rdfs:label xml:lang="en">WHIM</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <rdfs:comment>Todeschini, R. and Gramatica, P.. New 3D Molecular Descriptors: The WHIM theory and QAR Applications, Persepectives in Drug Discovery and Design. 1998, pp. 355-380. Mixed descriptors: molecular size, shape, symmetry, and atom distribution and density. Uses 3D coordinates, PCA and it calculates 10 descriptors.</rdfs:comment>
        <dc:description>Holistic descriptors described by Todeschini et al.</dc:description>
        <short_name>WHIM</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001530 -->

    <owl:Class rdf:about="&resource;CHEMINF_001530">
        <rdfs:label xml:lang="en">Moreau-Broto Autocorrelation (charge) descriptors</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <rdfs:comment>ATSc1 - ATSc5</rdfs:comment>
        <dc:description>The Moreau-Broto autocorrelation descriptors using partial charges.</dc:description>
        <short_name>autoCorrelationCharge</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001531 -->

    <owl:Class rdf:about="&resource;CHEMINF_001531">
        <rdfs:label xml:lang="en">Moreau-Broto autocorrelation (mass) descriptors</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <dc:description>The Moreau-Broto autocorrelation descriptors using atomic weight.</dc:description>
        <short_name>autoCorrelationMass</short_name>
        <rdfs:comment>ATSm1 - ATSm5</rdfs:comment>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001532 -->

    <owl:Class rdf:about="&resource;CHEMINF_001532">
        <rdfs:label xml:lang="en">Moreau-Broto autocorrelation (polarizability) descriptors</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <rdfs:comment>ATSp1 - ATSp5</rdfs:comment>
        <short_name>autoCorrelationPolarizability</short_name>
        <dc:description>The Moreau-Broto autocorrelation descriptors using polarizability.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001533 -->

    <owl:Class rdf:about="&resource;CHEMINF_001533">
        <rdfs:label xml:lang="en">carbon types</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <short_name>carbonTypes</short_name>
        <dc:description>Characterizes the carbon connectivity in terms of hybridization</dc:description>
        <rdfs:comment>C1SP1, C2SP1, C1SP2, C2SP2, C3SP2, C1SP3, C2SP3, C3SP3, C4SP3</rdfs:comment>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001534 -->

    <owl:Class rdf:about="&resource;CHEMINF_001534">
        <rdfs:label xml:lang="en">carbon connectivity index (order 0)</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <short_name>chi0C</short_name>
        <dc:description>Descriptor that calculates the carbon connectivity index (order 0). </dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001535 -->

    <owl:Class rdf:about="&resource;CHEMINF_001535">
        <rdfs:label xml:lang="en">valence connectivity index (order 0)</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <dc:description>Descriptor that calculates atomic valence connectivity index (order 0). </dc:description>
        <short_name>chi0v</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001536 -->

    <owl:Class rdf:about="&resource;CHEMINF_001536">
        <rdfs:label xml:lang="en">valence carbon connectivity index (order 0)</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <short_name>chi0vC</short_name>
        <dc:description>Descriptor that calculates carbon valence connectivity index (order 0).</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001537 -->

    <owl:Class rdf:about="&resource;CHEMINF_001537">
        <rdfs:label xml:lang="en">carbon connectivity index (order 1)</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <short_name>chi1C</short_name>
        <dc:description>Descriptor that calculates carbon connectivity index (order 1). </dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001538 -->

    <owl:Class rdf:about="&resource;CHEMINF_001538">
        <rdfs:label xml:lang="en">valence connectivity index (order 1)</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <short_name>chi1v</short_name>
        <dc:description>Descriptor that calculates atomic valence connectivity index (order 1). </dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001539 -->

    <owl:Class rdf:about="&resource;CHEMINF_001539">
        <rdfs:label xml:lang="en">valence carbon connectivity index (order 1)</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <dc:description>Descriptor that calculates carbon valence connectivity index (order 1). </dc:description>
        <short_name>chi1vC</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001540 -->

    <owl:Class rdf:about="&resource;CHEMINF_001540">
        <rdfs:label xml:lang="en">distance to atom</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000093"/>
        <short_name>distanceToAtom</short_name>
        <dc:description>Descriptor that calculates the 3D distance between two atoms.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001541 -->

    <owl:Class rdf:about="&resource;CHEMINF_001541">
        <rdfs:label xml:lang="en">effective polarizability</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <rdfs:comment>EffectiveAtomPolarizabilityDescriptor, effAtomPol</rdfs:comment>
        <short_name>effectivePolarizability</short_name>
        <dc:description>Descriptor that calculates the effective polarizability of a given heavy atom.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001542 -->

    <owl:Class rdf:about="&resource;CHEMINF_001542">
        <rdfs:label xml:lang="en">hybridization ratio</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <dc:description>Characterizes molecular complexity in terms of carbon hybridization states.</dc:description>
        <rdfs:comment>It reports the fraction of sp3 carbons to sp2 carbons as Nsp3/ (Nsp3 + Nsp2). The original form of the descriptor (i.e., simple ratio) has been used to characterize molecular complexity, especially in the are of natural products , which usually have a high value of the sp3 to sp2 ratio. Other short names: HybridizationRatio, HybRatio.</rdfs:comment>
        <short_name>hybratio</short_name>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001543 -->

    <owl:Class rdf:about="&resource;CHEMINF_001543">
        <rdfs:label xml:lang="en">Kier and Hall kappa molecular shape indices</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000092"/>
        <dc:description>Descriptor that calculates Kier and Hall kappa molecular shape indices.</dc:description>
        <short_name>kierValues</short_name>
        <rdfs:comment>Kier and Hall kappa molecular shape indices compare the molecular graph with minimal and maximal molecular graphs. First kappa shape index is given by n ( n - 1 ) 2 m 2 , second kappa shape index is given by ( n - 1 ) ( n - 2 ) 2 p 2 2 and third kappa shape index is given by ( n - 1 ) ( n - 3 ) 2 p 3 2 for odd n and ( n - 3 ) ( n - 2 ) 2 p 3 2 for enev n, where n denotes the number of atoms in the hydrogen suppressed graph, m is the number of bonds in the hydrogen suppressed graph. Also, let p2 denote the number of paths of length 2 and let p3 denote the number of paths of length 3. Other short names: KappaShapeIndices, Kier1, Kier2, Kier3.</rdfs:comment>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001544 -->

    <owl:Class rdf:about="&resource;CHEMINF_001544">
        <rdfs:label xml:lang="en">partial pi charge</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <bibo:doi rdf:datatype="&xsd;string">http://dx.doi.org/10.1002/ange.19850970818</bibo:doi>
        <dc:description>Descriptor that calculates pi partial charges in pi-bonded systems of an heavy atom based on based on Gasteiger H.Saller (PEPE).</dc:description>
        <short_name>partialPiCharge</short_name>
        <rdfs:comment>Other short_name: pepe.</rdfs:comment>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001545 -->

    <owl:Class rdf:about="&resource;CHEMINF_001545">
        <rdfs:label xml:lang="en">partial sigma charge</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <bibo:doi rdf:datatype="&xsd;string">http://dx.doi.org/10.1016/0040-4020(80)80168-2</bibo:doi>
        <short_name>partialSigmaCharge</short_name>
        <dc:description>Descriptor that calculates sigma partial charges in sigma-bonded systems (PEOE) of an heavy atom based on Gasteiger Marsili.</dc:description>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_001546 -->

    <owl:Class rdf:about="&resource;CHEMINF_001546">
        <rdfs:label xml:lang="en">pi electronegativity</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000087"/>
        <dc:description>Descriptor that returns the pi electronegativity for a given atom.</dc:description>
        <short_name>piElectronegativity</short_name>
        <rdfs:comment>Pi electronegativity is given by X = a + b q + c ( q 2 ) , where a, b and c are Gasteiger Marsili parameters, and q is the sigma charge. Other short_name: elecPiA.</rdfs:comment>
    </owl:Class>
    


    <!-- http://semanticscience.org/resource/CHEMINF_000570 -->

    <owl:Class rdf:about="&resource;CHEMINF_000570">
        <rdfs:label xml:lang="en">SwissLipids identifier</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </owl:Class>



    <!-- http://semanticscience.org/resource/CHEMINF_000571 -->

    <owl:Class rdf:about="&resource;CHEMINF_000571">
        <rdfs:label xml:lang="en">MolMeDB identifier</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </owl:Class>



    <!-- http://semanticscience.org/resource/CHEMINF_000572 -->

    <owl:Class rdf:about="&resource;CHEMINF_000572">
        <rdfs:label xml:lang="en">PDB ligand identifier</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
    </owl:Class>



    <!-- http://semanticscience.org/resource/CHEMINF_000573 -->

    <owl:Class rdf:about="&resource;CHEMINF_000573">
        <rdfs:label xml:lang="en">PDB structure identifier</rdfs:label>
        <rdfs:subClassOf rdf:resource="&resource;CHEMINF_000464"/>
        <short_name>PDB identifier</short_name>
    </owl:Class>



    <!-- http://purl.obolibrary.org/obo/BFO_0000016 -->

    <owl:Class rdf:about="&bfo;BFO_0000016"/>
    


    <!-- http://purl.obolibrary.org/obo/BFO_0000040 -->

    <owl:Class rdf:about="&bfo;BFO_0000040"/>
    


    <!-- http://purl.obolibrary.org/obo/BFO_0000019 -->

    <owl:Class rdf:about="&bfo;BFO_0000019"/>
    


    <!-- http://purl.obolibrary.org/obo/BFO_0000020 -->

    <owl:Class rdf:about="&bfo;BFO_0000020"/>
    


    <!-- http://purl.obolibrary.org/obo/BFO_0000007 -->

    <owl:Class rdf:about="&bfo;BFO_0000015"/>
    


    <!-- http://www.w3.org/2002/07/owl#Thing -->

    <owl:Class rdf:about="&owl;Thing"/>
    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Annotations
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

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    </rdf:Description>
    <rdf:Description rdf:about="&resource;CHEMINF_000064">
        <rdfs:comment>NOTE: QSAR descriptors are often just called &apos;chemical descriptor&apos; or &apos;molecular descriptor&apos; in the cheminformatics community.</rdfs:comment>
        <oboInOwl:hasAlternativeId>BODO:Descriptor</oboInOwl:hasAlternativeId>
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    </rdf:Description>
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    </rdf:Description>
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        <obo:IAO_0000118>ionization energy</obo:IAO_0000118>
        <obo:IAO_0000118>ionization enthalpy</obo:IAO_0000118>
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X + energy → X+ + e-

The term &apos;ionization potential&apos; has historically been used but is now no longer recommended. </obo:IAO_0000115>
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    <rdf:Description rdf:about="&resource;CHEMINF_000189">
        <obo:IAO_0000115>A descriptor characterizing the ratio of the length to the breadth of a given entity.</obo:IAO_0000115>
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    <rdf:Description rdf:about="&obo;IAO_0000319">
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