Can I compare structures by looking at their InChIs?
Taken from the InChI Technical Manual. “If two InChIs are the same, then it is safe to assume that the compounds that they represent are the same. However, the layered structure of InChI permits the representation of some compounds at different levels of detail or completeness. If for example, one InChI is completely contained in another, then the second may be viewed as a more detailed representation of the first (for example, (Z)-but-2-ene may be viewed as a more detailed representation than but-2-ene). Or, for example, if one set of InChIs were derived from a collection with no stereo information and another contains complete stereo information, comparisons should be made with stereo information removed. Of course, manual confirmation may be necessary using chemical names if stereo distinctions are important.” The above image shows two structures, one being a more specific description of the other. Both have identical Main Layers, so the chemical formula, atom connection and hydroge
