Sorry

This feed does not validate.

In addition, interoperability with the widest range of feed readers could be improved by implementing the following recommendations.

Source: http://nmrshiftdb.nmr.uni-koeln.de/portal/../NmrshiftdbServlet?nmrshiftdbaction=rss&numbertoexport=4

  1. <?xml version="1.0"?>
  2. <?xml-stylesheet href="http://www.w3.org/2000/08/w3c-synd/style.css" type="text/css"?>
  3. <rdf:RDF xmlns="http://purl.org/rss/1.0/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:mn="http://usefulinc.com/rss/manifest/" xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"><channel rdf:about="http://www.nmrshiftdb.org/NmrshiftdbServlet?nmrshiftdbaction=rss"><title>nmrshiftdb2</title><link>http://www.nmrshiftdb.org</link><description>nmrshiftdb2 is an open-source, open-access, open-submission, open-content web database for chemical structures and their nuclear magnetic resonance data</description><dc:publisher>nmrshiftdb.org</dc:publisher><dc:creator>nmrshiftdb2-admin@uni-koeln.de</dc:creator><image rdf:resource="http://www.nmrshiftdb.org/images/nmrshift-logo.gif" /><items><rdf:Seq><rdf:li rdf:resource="molecule/80039213" /><rdf:li rdf:resource="molecule/80039214" /><rdf:li rdf:resource="molecule/80039215" /><rdf:li rdf:resource="molecule/80039210" /></rdf:Seq></items></channel><item rdf:about="molecule/80039213"><link>molecule/80039213</link><title>InChI=1S/C6H3N5P/c1-12(2-7,3-8,4-9,5-10)6-11/h1H3/q-1 (INChI), BXMCBAMVWJTQED-UHFFFAOYSA-N (InChI Key), InChI=1/C6H3N5P/c1-12(2-7,3-8,4-9,5-10)6-11/h1H3/q-1 (InChI with fixed H layer), N#C[P-](C#N)(C#N)(C#N)(C#N)C (SMILES), C([H])([H])([H])[P-](C#N)(C#N)(C#N)(C#N)C#N (chiral SMILES)</title><description></description><dc:subject></dc:subject><dc:date>2024-01-09T21:38:45+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" y2="-1.4999999999999998" formalCharge="-1" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a2" elementType="C" x2="3.8971143170299745" y2="-0.7500000000000009" formalCharge="0" hydrogenCount="3" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a3" elementType="C" x2="1.299038105676658" y2="-0.7499999999999999" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a4" elementType="N" x2="0.0" y2="0.0" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a5" elementType="C" x2="1.1714914369105855" y2="-1.9635254915624207" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a6" elementType="N" x2="-0.2550933375321449" y2="-2.4270509831248415" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a7" elementType="C" x2="1.9879712467396147" y2="-2.8703181864639005" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a8" elementType="N" x2="1.3778662821259133" y2="-4.240636372927801" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a9" elementType="C" x2="3.2081811759670145" y2="-2.8703181864639022" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a10" elementType="N" x2="3.818286140580713" y2="-4.2406363729278045" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a11" elementType="C" x2="4.024660985796046" y2="-1.9635254915624238" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a12" elementType="N" x2="5.451245760238775" y2="-2.4270509831248477" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a13" 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="a14" 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="a15" 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 a5" order="S" /><bond id="b4" atomRefs2="a1 a7" order="S" /><bond id="b5" atomRefs2="a1 a9" order="S" /><bond id="b6" atomRefs2="a1 a11" order="S" /><bond id="b7" atomRefs2="a2 a13" order="S" /><bond id="b8" atomRefs2="a2 a14" order="S" /><bond id="b9" atomRefs2="a2 a15" order="S" /><bond id="b10" atomRefs2="a3 a4" order="T" /><bond id="b11" atomRefs2="a5 a6" order="T" /><bond id="b12" atomRefs2="a7 a8" order="T" /><bond id="b13" atomRefs2="a9 a10" order="T" /><bond id="b14" atomRefs2="a11 a12" order="T" /></bondArray><scalar dictRef="cdk:molecularProperty" title="cdk:Remark" dataType="xsd:string">nmrshiftdb2 80039213</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="nmrshiftdb80123723" moleculeRef="nmrshiftdb80039213" 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="-333.7" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p0" atomRefs="a1" /></peakList></spectrum></item><item rdf:about="molecule/80039214"><link>molecule/80039214</link><title>InChI=1S/C7H5N5P/c1-2-13(3-8,4-9,5-10,6-11)7-12/h2H2,1H3/q-1 (INChI), QFNHYQSAAKYTKG-UHFFFAOYSA-N (InChI Key), InChI=1/C7H5N5P/c1-2-13(3-8,4-9,5-10,6-11)7-12/h2H2,1H3/q-1 (InChI with fixed H layer), N#C[P-](C#N)(C#N)(C#N)(C#N)CC (SMILES), C([H])([H])([H])C([H])([H])[P-](C#N)(C#N)(C#N)(C#N)C#N (chiral SMILES)</title><description></description><dc:subject></dc:subject><dc:date>2024-01-09T21:38:45+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="3.8201945033394837" y2="-1.6215697082493383" formalCharge="-1" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a2" elementType="C" x2="2.1054642038462936" y2="-2.611569708249336" formalCharge="0" hydrogenCount="2" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a3" elementType="C" x2="5.119232609016142" y2="-2.371569708249339" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a4" elementType="N" x2="6.4182707146928" y2="-3.121569708249339" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a5" elementType="C" x2="5.246779277782214" y2="-1.1580442166869178" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a6" elementType="N" x2="6.673364052224945" y2="-0.6945187251244971" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a7" elementType="C" x2="4.430299467953186" y2="-0.25125152178543697" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a8" elementType="N" x2="5.040404432566886" y2="1.1190666646784626" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a9" elementType="C" x2="3.210089538725786" y2="-0.251251521785435" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a10" elementType="N" x2="2.599984574112088" y2="1.119066664678467" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a11" elementType="C" x2="2.393609728896754" y2="-1.158044216686913" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a12" elementType="N" x2="0.9670249544540246" y2="-0.6945187251244885" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a13" elementType="C" x2="0.3907339043531075" y2="-1.621569708249332" formalCharge="0" hydrogenCount="3" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a14" elementType="H" x2="1.1412827893164819" y2="-3.7606363729278014" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a15" elementType="H" x2="3.0696456183761005" y2="-3.7606363729278045" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a16" elementType="H" x2="0.39073390435310884" y2="0.3584302917506679" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a17" elementType="H" x2="-0.1222963106353987" y2="-3.0311086394281945" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a18" elementType="H" x2="-1.0864777251652056" y2="-1.3610974417489357" 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 a5" order="S" /><bond id="b4" atomRefs2="a1 a7" order="S" /><bond id="b5" atomRefs2="a1 a9" order="S" /><bond id="b6" atomRefs2="a1 a11" order="S" /><bond id="b7" atomRefs2="a2 a13" order="S" /><bond id="b8" atomRefs2="a2 a14" order="S" /><bond id="b9" atomRefs2="a2 a15" order="S" /><bond id="b10" atomRefs2="a3 a4" order="T" /><bond id="b11" atomRefs2="a5 a6" order="T" /><bond id="b12" atomRefs2="a7 a8" order="T" /><bond id="b13" atomRefs2="a9 a10" order="T" /><bond id="b14" atomRefs2="a11 a12" order="T" /><bond id="b15" atomRefs2="a13 a16" order="S" /><bond id="b16" atomRefs2="a13 a17" order="S" /><bond id="b17" atomRefs2="a13 a18" order="S" /></bondArray><scalar dictRef="cdk:molecularProperty" title="cdk:Remark" dataType="xsd:string">nmrshiftdb2 80039214</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="nmrshiftdb80123724" moleculeRef="nmrshiftdb80039214" 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="-306.2" xUnits="units:ppm" peakShape="sharp" peakMultiplicity="S" id="p0" atomRefs="a1" /></peakList></spectrum></item><item rdf:about="molecule/80039215"><link>molecule/80039215</link><title>InChI=1S/C36H24P/c1-7-19-31-25(13-1)26-14-2-8-20-32(26)37(31,33-21-9-3-15-27(33)28-16-4-10-22-34(28)37)35-23-11-5-17-29(35)30-18-6-12-24-36(30)37/h1-24H/q-1 (INChI), XYTVOOJLUZLFIE-UHFFFAOYSA-N (InChI Key), InChI=1/C36H24P/c1-7-19-31-25(13-1)26-14-2-8-20-32(26)37(31,33-21-9-3-15-27(33)28-16-4-10-22-34(28)37)35-23-11-5-17-29(35)30-18-6-12-24-36(30)37/h1-24H/q-1 (InChI with fixed H layer), c1ccc2c(c1)-c3ccccc3[P-]245(c6ccccc6-c7ccccc74)c8ccccc8-c9ccccc95 (SMILES), c1([H])c([H])c([H])c2c(c1[H])-c3c([H])c([H])c([H])c([H])c3[P-]245(c6c([H])c([H])c([H])c([H])c6-c7c([H])c([H])c([H])c([H])c74)c8c([H])c([H])c([H])c([H])c8-c9c([H])c([H])c([H])c([H])c95 (chiral SMILES)</title><description></description><dc:subject></dc:subject><dc:date>2024-01-09T21:38:45+01:00</dc:date><dc:creator>bulkload</dc:creator><molecule xmlns="http://www.xml-cml.org/schema" id="m1"><atomArray><atom id="a1" elementType="C" x2="1.4580336816980601" y2="2.947847450581256" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a2" elementType="C" x2="0.34331644348196777" y2="1.9441515410429686" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a3" elementType="C" x2="1.146166145471419" y2="4.415068851681965" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a4" elementType="C" x2="-1.0832683309607622" y2="2.4076770326053896" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a5" elementType="C" x2="-0.2804186289713111" y2="4.8785943432443855" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a6" elementType="C" x2="-1.3951358671874017" y2="3.8748984337060985" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a7" elementType="C" x2="-0.28041862897131065" y2="-2.4902912611584505" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a8" elementType="C" x2="-1.3951358671874023" y2="-1.4865953516201627" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a9" elementType="C" x2="1.1461661454714216" y2="-2.0267657695960297" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a10" elementType="C" x2="-1.0832683309607631" y2="-0.019373950519452787" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a11" elementType="C" x2="1.4580336816980584" y2="-0.5595443684953203" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a12" elementType="C" x2="0.3433164434819673" y2="0.4441515410429684" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a13" elementType="C" x2="-4.071655265567313" y2="-3.7521117707338814" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a14" elementType="C" x2="-4.383522801793953" y2="-2.284890369633172" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a15" elementType="C" x2="-2.6450704911245815" y2="-4.215637262296301" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a16" elementType="C" x2="-3.268805563577862" y2="-1.2811944600948832" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a17" elementType="C" x2="-1.5303532529084922" y2="-3.2119413527580107" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a18" elementType="C" x2="-1.842220789135131" y2="-1.7447199516573035" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a19" elementType="C" x2="-7.911995383902796" y2="0.47250144944340366" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a20" elementType="C" x2="-6.4854106094600645" y2="0.936026941005826" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a21" elementType="C" x2="-8.223862920129433" y2="-0.9947199516573062" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a22" elementType="C" x2="-5.370693371243973" y2="-0.0676689685324614" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a23" elementType="C" x2="-7.109145681913338" y2="-1.9984158611955918" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a24" elementType="C" x2="-5.682560907470611" y2="-1.5348903696331706" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a25" elementType="P" x2="-3.2409224219275328" y2="1.1941515410429697" formalCharge="-1" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a26" elementType="C" x2="-4.071655265567312" y2="6.140414852819819" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a27" elementType="C" x2="-4.383522801793951" y2="4.67319345171911" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a28" elementType="C" x2="-2.64507049112458" y2="6.603940344382238" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a29" elementType="C" x2="-3.268805563577861" y2="3.669497542180822" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a30" elementType="C" x2="-1.5303532529084902" y2="5.60024443484395" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a31" elementType="C" x2="-1.8422207891351308" y2="4.133023033743241" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a32" elementType="C" x2="-7.911995383902793" y2="1.9158016326425351" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a33" elementType="C" x2="-6.485410609460062" y2="1.4522761410801153" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a34" elementType="C" x2="-8.223862920129434" y2="3.383023033743245" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a35" elementType="C" x2="-5.370693371243972" y2="2.455972050618402" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a36" elementType="C" x2="-7.10914568191334" y2="4.386718943281532" formalCharge="0" hydrogenCount="1" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a37" elementType="C" x2="-5.68256090747061" y2="3.9231934517191105" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a38" elementType="H" x2="2.8846184561407915" y2="2.4843219590188355" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a39" elementType="H" x2="2.2608833836875126" y2="5.418764761220253" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a40" elementType="H" x2="-0.5922861651979483" y2="6.345815744345096" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a41" elementType="H" x2="-2.821720641630132" y2="4.33842392526852" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a42" elementType="H" x2="-0.5922861651979505" y2="-3.95751266225916" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a43" elementType="H" x2="-2.8217206416301313" y2="-1.9501208431825834" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a44" elementType="H" x2="2.2608833836875126" y2="-3.0304616791343175" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a45" elementType="H" x2="2.8846184561407897" y2="-0.09601887693289957" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a46" elementType="H" x2="-5.186372503783405" y2="-4.75580768027217" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a47" elementType="H" x2="-2.3332029548979403" y2="-5.682858663397009" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a48" elementType="H" x2="0.35273864935591304" y2="-3.8237950016204065" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a49" elementType="H" x2="-0.7275035509190406" y2="-0.7410240421190151" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a50" elementType="H" x2="-9.026712622118888" y2="1.4761973589816897" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a51" elementType="H" x2="-6.173543073233428" y2="2.4032483421065347" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a52" elementType="H" x2="-9.650447694572161" y2="-1.45824544321973" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a53" elementType="H" x2="-7.421013218139975" y2="-3.4656372622963003" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a54" elementType="H" x2="-5.186372503783403" y2="7.144110762358107" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a55" elementType="H" x2="-2.3332029548979403" y2="8.071161745482947" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a56" elementType="H" x2="0.3527386493559148" y2="6.212098083706345" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a57" elementType="H" x2="-0.7275035509190406" y2="3.129327124204952" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a58" elementType="H" x2="-9.383422138348033" y2="0.5909230320519945" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a59" elementType="H" x2="-6.1735430732334216" y2="-0.014945260020593265" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a60" elementType="H" x2="-9.650447694572165" y2="3.846548525305666" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a61" elementType="H" x2="-7.4210132181399775" y2="5.853940344382242" 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="D" /><bond id="b3" atomRefs2="a1 a38" order="S" /><bond id="b4" atomRefs2="a2 a4" order="D" /><bond id="b5" atomRefs2="a2 a12" order="S" /><bond id="b6" atomRefs2="a3 a5" order="S" /><bond id="b7" atomRefs2="a3 a39" order="S" /><bond id="b8" atomRefs2="a4 a6" order="S" /><bond id="b9" atomRefs2="a5 a6" order="D" /><bond id="b10" atomRefs2="a5 a40" order="S" /><bond id="b11" atomRefs2="a6 a41" order="S" /><bond id="b12" atomRefs2="a7 a8" order="S" /><bond id="b13" atomRefs2="a7 a9" order="D" /><bond id="b14" atomRefs2="a7 a42" order="S" /><bond id="b15" atomRefs2="a8 a10" order="D" /><bond id="b16" atomRefs2="a8 a43" order="S" /><bond id="b17" atomRefs2="a9 a11" order="S" /><bond id="b18" atomRefs2="a9 a44" order="S" /><bond id="b19" atomRefs2="a10 a12" order="S" /><bond id="b20" atomRefs2="a10 a25" order="S" /><bond id="b21" atomRefs2="a11 a12" order="D" /><bond id="b22" atomRefs2="a11 a45" order="S" /><bond id="b23" atomRefs2="a13 a14" order="S" /><bond id="b24" atomRefs2="a13 a15" order="D" /><bond id="b25" atomRefs2="a13 a46" order="S" /><bond id="b26" atomRefs2="a14 a16" order="D" /><bond id="b27" atomRefs2="a14 a24" order="S" /><bond id="b28" atomRefs2="a15 a17" order="S" /><bond id="b29" atomRefs2="a15 a47" order="S" /><bond id="b30" atomRefs2="a16 a18" order="S" /><bond id="b31" atomRefs2="a17 a18" order="D" /><bond id="b32" atomRefs2="a17 a48" order="S" /><bond id="b33" atomRefs2="a18 a49" order="S" /><bond id="b34" atomRefs2="a19 a20" order="S" /><bond id="b35" atomRefs2="a19 a21" order="D" /><bond id="b36" atomRefs2="a19 a50" order="S" /><bond id="b37" atomRefs2="a20 a22" order="D" /><bond id="b38" atomRefs2="a20 a51" order="S" /><bond id="b39" atomRefs2="a21 a23" order="S" /><bond id="b40" atomRefs2="a21 a52" order="S" /><bond id="b41" atomRefs2="a22 a24" order="S" /><bond id="b42" atomRefs2="a22 a25" order="S" /><bond id="b43" atomRefs2="a23 a24" order="D" /><bond id="b44" atomRefs2="a23 a53" order="S" /><bond id="b45" atomRefs2="a25 a29" order="S" /><bond id="b46" atomRefs2="a25 a35" order="S" /><bond id="b47" atomRefs2="a25 a16" order="S" /><bond id="b48" atomRefs2="a25 a4" order="S" /><bond id="b49" atomRefs2="a26 a27" order="S" /><bond id="b50" atomRefs2="a26 a28" order="D" /><bond id="b51" atomRefs2="a26 a54" order="S" /><bond id="b52" atomRefs2="a27 a29" order="D" /><bond id="b53" atomRefs2="a27 a37" order="S" /><bond id="b54" atomRefs2="a28 a30" order="S" /><bond id="b55" atomRefs2="a28 a55" order="S" /><bond id="b56" atomRefs2="a29 a31" order="S" /><bond id="b57" atomRefs2="a30 a31" order="D" /><bond id="b58" atomRefs2="a30 a56" order="S" /><bond id="b59" atomRefs2="a31 a57" order="S" /><bond id="b60" atomRefs2="a32 a33" order="S" /><bond id="b61" atomRefs2="a32 a34" order="D" /><bond id="b62" atomRefs2="a32 a58" order="S" /><bond id="b63" atomRefs2="a33 a35" order="D"><bondType dictRef="cdk:aromaticBond" /></bond><bond id="b64" atomRefs2="a33 a59" order="S" /><bond id="b65" atomRefs2="a34 a36" order="S"><bondType dictRef="cdk:aromaticBond" /></bond><bond id="b66" 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" y2="-1.4999999999999998" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a2" elementType="C" x2="3.8971143170299745" y2="-0.7500000000000009" formalCharge="0" hydrogenCount="3" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a3" elementType="Cl" x2="1.1714914369105855" y2="-1.9635254915624207" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a4" elementType="C" x2="1.299038105676658" y2="-0.7499999999999999" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a5" elementType="N" x2="0.0" y2="0.0" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a6" elementType="C" x2="1.9879712467396147" y2="-2.8703181864639005" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a7" elementType="N" x2="1.3778662821259133" y2="-4.240636372927801" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a8" elementType="C" x2="3.2081811759670145" y2="-2.8703181864639022" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a9" elementType="N" x2="3.818286140580713" y2="-4.2406363729278045" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a10" elementType="C" x2="4.024660985796046" y2="-1.9635254915624238" formalCharge="0" hydrogenCount="0" isotopeNumber="0"><scalar title="visible" dataType="xsd:string">true</scalar></atom><atom id="a11" elementType="N" x2="5.451245760238775" y2="-2.4270509831248477" formalCharge="0" 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