Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure157498
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="CPD-11578" title="indoleacrylate" formalCharge="0" dictRef="dictCPD-11578"> <atomArray> <atom id="CPD-11578-atom1" elementType="O" x2="59868.0" y2="-16183.0"/> <atom id="CPD-11578-atom2" elementType="O" x2="46286.0" y2="-20622.0"/> <atom id="CPD-11578-atom3" elementType="N" x2="38597.0" y2="16183.0"/> <atom id="CPD-11578-atom4" elementType="C" x2="30791.0" y2="5418.0"/> <atom id="CPD-11578-atom5" elementType="C" x2="30791.0" y2="13668.0"/> <atom id="CPD-11578-atom6" elementType="C" x2="38597.0" y2="2904.0"/> <atom id="CPD-11578-atom7" elementType="C" x2="43412.0" y2="9543.0"/> <atom id="CPD-11578-atom8" elementType="C" x2="23645.0" y2="1293.0"/> <atom id="CPD-11578-atom9" elementType="C" x2="23645.0" y2="17793.0"/> <atom id="CPD-11578-atom10" elementType="C" x2="41159.0" y2="-4938.0"/> <atom id="CPD-11578-atom11" elementType="C" x2="16500.0" y2="5418.0"/> <atom id="CPD-11578-atom12" elementType="C" x2="16500.0" y2="13668.0"/> <atom id="CPD-11578-atom13" elementType="C" x2="49232.0" y2="-6639.0"/> <atom id="CPD-11578-atom14" elementType="C" x2="51795.0" y2="-14482.0"/> </atomArray> <bondArray> <bond id="CPD-11578-bond1" atomRefs="CPD-11578-atom1 CPD-11578-atom14" order="1"/> <bond id="CPD-11578-bond2" atomRefs="CPD-11578-atom2 CPD-11578-atom14" order="2"/> <bond id="CPD-11578-bond3" atomRefs="CPD-11578-atom3 CPD-11578-atom5" order="1"/> <bond id="CPD-11578-bond4" atomRefs="CPD-11578-atom3 CPD-11578-atom7" order="1"/> <bond id="CPD-11578-bond5" atomRefs="CPD-11578-atom4 CPD-11578-atom5" order="1"/> <bond id="CPD-11578-bond6" atomRefs="CPD-11578-atom4 CPD-11578-atom6" order="1"/> <bond id="CPD-11578-bond7" atomRefs="CPD-11578-atom4 CPD-11578-atom8" order="2"/> <bond id="CPD-11578-bond8" atomRefs="CPD-11578-atom5 CPD-11578-atom9" order="2"/> <bond id="CPD-11578-bond9" atomRefs="CPD-11578-atom6 CPD-11578-atom7" order="2"/> <bond id="CPD-11578-bond10" atomRefs="CPD-11578-atom6 CPD-11578-atom10" order="1"/> <bond id="CPD-11578-bond11" atomRefs="CPD-11578-atom8 CPD-11578-atom11" order="1"/> <bond id="CPD-11578-bond12" atomRefs="CPD-11578-atom9 CPD-11578-atom12" order="1"/> <bond id="CPD-11578-bond13" atomRefs="CPD-11578-atom10 CPD-11578-atom13" order="2"/> <bond id="CPD-11578-bond14" atomRefs="CPD-11578-atom11 CPD-11578-atom12" order="2"/> <bond id="CPD-11578-bond15" atomRefs="CPD-11578-atom13 CPD-11578-atom14" order="1"/> </bondArray> <formula concise="H 9 C 11 N 1 O 2"/> <float title="molecularWeight" units="g/mol">187.198</float> <string title="smiles">C12(=CC=CC=C1NC=C(C=CC(=O)O)2)</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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