Source:http://biocyc.org/biopax/biopax-level3ChemicalStructure173231
| Predicate | Object |
|---|---|
| rdf:type | |
| biopax3:structureData |
<cml> <molecule id="CPD-11435" title="N-isopropylformamide" formalCharge="0" dictRef="dictCPD-11435"> <atomArray> <atom id="CPD-11435-atom1" elementType="C" x2="-30938.0" y2="-12964.0"/> <atom id="CPD-11435-atom2" elementType="C" x2="-23793.0" y2="-17089.0"/> <atom id="CPD-11435-atom3" elementType="N" x2="-16648.0" y2="-12964.0"/> <atom id="CPD-11435-atom4" elementType="C" x2="-9503.0" y2="-17089.0"/> <atom id="CPD-11435-atom5" elementType="O" x2="-2359.0" y2="-12964.0"/> <atom id="CPD-11435-atom6" elementType="C" x2="-23793.0" y2="-25339.0"/> </atomArray> <bondArray> <bond id="CPD-11435-bond1" atomRefs="CPD-11435-atom1 CPD-11435-atom2" order="1"/> <bond id="CPD-11435-bond2" atomRefs="CPD-11435-atom2 CPD-11435-atom3" order="1"/> <bond id="CPD-11435-bond3" atomRefs="CPD-11435-atom3 CPD-11435-atom4" order="1"/> <bond id="CPD-11435-bond4" atomRefs="CPD-11435-atom4 CPD-11435-atom5" order="2"/> <bond id="CPD-11435-bond5" atomRefs="CPD-11435-atom2 CPD-11435-atom6" order="1"/> </bondArray> <formula concise="H 9 O 1 N 1 C 4"/> <float title="molecularWeight" units="g/mol">87.121</float> <string title="smiles">CC(C)NC=O</string> </molecule> </cml>
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| biopax3:structureFormat |
CML
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