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Hands-on exercises to the lecture „Modern Methods in Drug Discovery“ WS17/18

The Chemical Structure Search option of the PubChem database allows you to depict your SMILES and SMARTS using the Sketch button that opens a separate window:

https://pubchem.ncbi.nlm.nih.gov/search/search.cgi

menu item: Substructure/Superstructure , Launch the PubChem editor

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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

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 CF3 O

Br C

N Cl

N N

O OH

N N

O O

O O

OH

Cl Cl

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The “Draw Structure” option of the PubChem database allows you to depict your SMILES and SMARTS, which opens a separate

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The Chemical Structure Search option of the PubChem database allows you to depict your SMILES and SMARTS using the Sketch button that opens a separate