PostEra

Submission JOH-UNI-7e3f498e

COVID COVID_submissions
#1

Topic automatically created for discussing the designs at:
https://covid.postera.ai/covid/submissions/JOH-UNI-7e3f498e

#2

Hi @JSPEN , the * is a wild card and you need to write [2H] for deuterium. I’ve edited the deuteriums (the Holy Ghost Fathers who taught me Latin would probably have caned me for not writing ‘deuteria’ :grinning:) into your isomeric SMILES and put them in this file:
john.ism.csv (237 Bytes) and you can also paste from:
[2H]c1nc([2H])c2ccccc2c1NC(=O)[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21 john1
[2H]c1ncc2ccccc2c1NC(=O)[C@@H]1CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21 john2
[2H]c1ncc(NC(=O)[C@@H]2CN(S(=O)(=O)CC3(C#N)CC3)Cc3ccc(Cl)cc32)c2ccccc12 john3

#3

Bless you, much appreciated.
At last, I’ve found an appropriate C-H to C-D change that’s a rds!!!