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atomRefs2="a34 a60" order="S" /><bond id="b67" atomRefs2="a35 a37" order="S"><bondType dictRef="cdk:aromaticBond" /></bond><bond id="b68" atomRefs2="a36 a37" order="D"><bondType dictRef="cdk:aromaticBond" /></bond><bond id="b69" atomRefs2="a36 a61" order="S" /></bondArray><scalar dictRef="cdk:molecularProperty" title="cdk:Remark" dataType="xsd:string">nmrshiftdb2 80039215</scalar></molecule><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb80123725" moleculeRef="nmrshiftdb80039215" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">Unknown</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">Unknown</scalar></conditionList><metadataList><metadata name="nmr:assignmentMethod" content="Unknown" /><metadata name="nmr:OBSERVENUCLEUS" content="31P" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Unknown" /></substanceList><peakList><peak xValue="-181.0" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p0" atomRefs="a25" /></peakList></spectrum></item><item rdf:about="molecule/80039210"><link>molecule/80039210</link><title>InChI=1S/C5H3ClN4P/c1-11(6,2-7,3-8,4-9)5-10/h1H3 (INChI), AJPPNLQLGJDVHP-UHFFFAOYSA-N (InChI Key), InChI=1/C5H3ClN4P/c1-11(6,2-7,3-8,4-9)5-10/h1H3 (InChI with fixed H layer), N#CP(Cl)(C#N)(C#N)(C#N)C (SMILES)</title><description></description><dc:subject></dc:subject><dc:date>2024-01-09T21:38:44+01:00</dc:date><dc:creator>bulkload</dc:creator><molecule xmlns="http://www.xml-cml.org/schema" id="m1"><atomArray><atom id="a1" elementType="P" x2="2.598076211353316" 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hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a12" elementType="H" x2="5.196152422706631" y2="-1.5000000000000027" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a13" elementType="H" x2="4.861295731559785" y2="0.3990666646784651" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a14" elementType="H" x2="2.9329329025001667" y2="0.3990666646784673" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="S" /><bond id="b2" atomRefs2="a1 a3" order="S" /><bond id="b3" atomRefs2="a1 a4" order="S" /><bond id="b4" atomRefs2="a1 a6" order="S" /><bond id="b5" atomRefs2="a1 a8" order="S" /><bond id="b6" atomRefs2="a1 a10" order="S" /><bond id="b7" atomRefs2="a2 a12" order="S" /><bond id="b8" atomRefs2="a2 a13" order="S" /><bond id="b9" atomRefs2="a2 a14" order="S" /><bond id="b10" atomRefs2="a4 a5" order="T" /><bond id="b11" atomRefs2="a6 a7" order="T" /><bond id="b12" atomRefs2="a8 a9" order="T" /><bond id="b13" atomRefs2="a10 a11" order="T" /></bondArray><scalar dictRef="cdk:molecularProperty" title="cdk:Remark" dataType="xsd:string">nmrshiftdb2 80039210</scalar></molecule><spectrum xmlns="http://www.xml-cml.org/schema" xmlns:cml="http://www.xml-cml.org/dict/cml" xmlns:cmlDict="http://www.xml-cml.org/dict/cmlDict" xmlns:macie="http://www.xml-cml.org/dict/macie" xmlns:nmr="http://www.nmrshiftdb.org/dict" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:subst="http://www.xml-cml.org/dict/substDict" xmlns:units="http://www.xml-cml.org/units/units" id="nmrshiftdb80123720" moleculeRef="nmrshiftdb80039210" type="NMR"><conditionList><scalar dataType="xsd:string" dictRef="cml:temp" units="siUnits:k">Unknown</scalar><scalar dataType="xsd:string" dictRef="cml:field" units="siUnits:megahertz">Unknown</scalar></conditionList><metadataList><metadata name="nmr:assignmentMethod" content="Unknown" /><metadata name="nmr:OBSERVENUCLEUS" content="31P" /></metadataList><substanceList><substance dictRef="cml:solvent" role="subst:solvent" title="Unknown" /></substanceList><peakList><peak xValue="-325.5" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p0" atomRefs="a1" /></peakList></spectrum></item></rdf:RDF>
  4.  
Copyright © 2002-9 Sam Ruby, Mark Pilgrim, Joseph Walton, and Phil Ringnalda