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MolSanitizer
A tool for preparing small molecule chemical libraries.
Input SMILES
Draw
Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1 Ceftibuten CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)O Ibuprofen C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O Tetracycline O=C1NC(=O)NC(=O)C1(c2ccccc2)CC Phenobarbital
Processing Options:
Desalt
Remove (in)organic counterions and keep the largest organic fragment.
Protonate
Generate the ionization state(s) at the selected pH ± range. Neutralization is applied first. Will be triggered after tautomerization if both are selected.
Tautomerize
Normalize / enumerate likely tautomeric forms. Neutralization is applied first. Will be triggered before protonation if both are selected.
Stereoisomers
Enumerate unspecified stereocenters to generate possible stereoisomers. Trial of embedding is done to remove infeasible stereochemistry (can be slow).
Demo
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Process
Processed SMILES
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Download Results
Molecular Structures
Toggle Transformation View
Processed molecules will be displayed here