Description

Ugi combinatorial library based on starting materials in the Bradley lab with plenty available

Size

71442

Algorithm

Guha Web Service

Input Files

SMILES
Note: Incorrect smiles for 1-Pyrenebutanoic acid

Output Files

SMILES
list with corresponding starting materials

This is a (large!) plain text file with 5 columns:

serial num, acid smiles, amine smiles, aldehyde smiles, isonitrile
smiles

Note that the SMILES have a ring closure symbol at the end (%90, %91
etc). To get the original smiles, you should just add the
corresponding group.

So for example, the amine entry represented by C%91 can be rewritten
to CN and the aldehyde written as c1ccc(cc1)%92 would be rewritten as
c1ccc(cc1)C=O

You can probably do a quick search and replace: %91 -> N, %92 -> C=O,
%93 -> [N+]#[C-] and %90 -> C(=O)O

So for a given docking result, look up the serial number in the 'Name'
column and use the serial number to look up the regeants.