| Feb 27 2011 9:19PM |
Normal |
Acknowledged |
The SMILES behaves badly, for example, in http://www.daylight.com/daycgi_tutorials/depict.cgi or pasting into MarvinSketch
Canonicalization with OpenBabel provides the correct SMILES:
CN1CC(=O)N2[C@@H](C1=O)Cc1c([C@H]2c2ccc3c(c2)OCO3)[nH]c2c1cccc2
It's not clear what you mean when you say that the SMILES behaves badly. It is possible to generate a number of different SMILES for the same molecule depending on the algorithm that is used. |