CAS index name to structure

User 24a985f585

24-02-2010 20:13:52


I'm checking to see if ChemAxon can handle CAS index names, which are iupac-like.  There's an example below that appears just like it was exported.  So my question is two parts: 1) can ChemAxon actually translate CAS index names (e.g. using molconvert) and 2) how should I parse or clean-up the name below, before feeding it into molconvert, to maximize the chances that molconvert will be able to translate it?

thanks, Andy

CA Index Name: 

1-Pyrrolidinecarboxylic acid, 2-[5-[4'-[2-[(2S)-1-[(2S)-3-methyl-1-oxo-2-(2-pyrimidinylamino)butyl]-2-pyrrolidinyl]-1H-imidazol-5-yl][1,1'-biphenyl]-4-yl]-1H-imidazol-2-yl]-, (2S)-, 1,1-dimethylethyl ester, 2,2,2-trifluoroacetate (1:?)

ChemAxon e7b9408ca1

25-02-2010 12:43:36

Hi Andy,

We do generally support CAS names. This particular name fails for two reasons:

  1. we do not yet support mixtures (the 2,2,2-trifluoroacetate (1:?) part)

  2. we fail on biphenyl as a substituent

Issue 2 is a bug, and should be fixed soon. Supporting mixtures will need some more development. How important and urgent is this for you?

By the way, how would you expect the (1:?) mixture ratio to be handled in the output?





User 24a985f585

25-02-2010 13:27:32

Hi Daniel,

In general, I would like to find a tool that can routinely and reliably translate CAS index names.  I think CAS name translation is a very important feature to have and I hope it's supported by ChemAxon.  If this feature is still in active development by ChemAxon, I would be happy to forward examples where name to structure (molconvert) appears to fail, to help improve performance.  If you are the code developer, it may be best to forward examples directly to you.  The biphen motif in this example presented a problem in other examples - very low conversion rate, mixtures excluded. 

thanks, Andy

ChemAxon e7b9408ca1

01-03-2010 09:06:27

CAS names import is supported, but it is less mature and tested than IUPAC names, so I'm very interested in receiving your examples.



ChemAxon e7b9408ca1

24-04-2010 12:19:01

Dear Andy,

We have released a new version, 5.3.2, which includes mixtures, as well as other improvements to the name to structure algorithm. In particular, it should now work with your example. Could you confirm that, and let us know if you see improvements in general. Also, some typical examples or sample of remaining failures would help us test and focus on the kinds of names you are encountering.