1
Hands-on exercises to the lecture „Modern Methods in Drug Discovery“ WS21/22
The “Draw Structure” option of the PubChem database allows you to depict your SMILES and SMARTS, which opens a separate window:
https://pubchem.ncbi.nlm.nih.gov/#draw=true
2
Try to find correct SMILES for the following structures:
Tip: Type your SMILES in a text editor program first and then copy/paste them into the PubChem editor. Hit the “NEW” button to delete the input before each new try.
O
O OH
O N H
O
OH
NH2
N
N N
N O H N H2
H
S N O
P O O OH
N O
O O
N S
O
Cl O O
N CF
3
O
Br C
N Cl
N N
O OH
N N
O O
O O
OH
Cl Cl