::::If the information is non controversial and obvious then no source need to be quoted.  If you run a program like Marvin Sketch and input data to get a result and publish it, then you are the source. WP:CALC is the link to the bit about what you can get away with calculating.  I think there is sufficient chance of error, or selecting the wrong input, that SystematicName and StdInChIKey should be referenced to something.  You could use the general citation template to cite a program output. ps UH4 box is still not fixed! This is an example of a systematic name where OR has missed the mark.