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July 17, 2019

SMILES format input option Log Out | Topics | Search
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WebMO Support Forum » Feature Requests » SMILES format input option « Previous Next »

Author Message
Bob Gotwals
Unregistered guest
Posted on Tuesday, March 06, 2007 - 1:07 pm:   

Given the practicality and use of the SMILES format, it would be a great feature to have this as an input option.
adrine sumi
Unregistered guest
Posted on Monday, September 01, 2008 - 5:46 am:   

[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])[n]1-[c](=O)[c](=S=[c]1=S)=C([H])C1=[C](=[N+]=[c]2-[n]([c]([H])=[c]([H])[c]([H])=[c]2C([H])([H])[H])C1=O)[N+]([H])([H])C([H])([H])C([H])([H])C([H])([H])n1c([H])nc([H])c1[H]
Adrine Sumi
Unregistered guest
Posted on Monday, September 01, 2008 - 5:51 am:   

I would like to know the name of this compound in smiles format.

[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])[n]1-[c](=O)[c](=S=[c]1=S)=C([H])C1=[C](=[N+]=[c]2-[n]([c]([H])=[c]([H])[c]([H])=[c]2C([H])([H])[H])C1=O)[N+]([H])([H])C([H])([H])C([H])([H])C([H])([H])n1c([H])nc([H])c1[H]

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