What is the Multiple Structural Formula Drawing Tool?
This tool lets you input multiple SMILES strings (one per line) and draw their chemical structures. You can also sort by physicochemical properties (cLogP, MW, Exact Mass, TPSA) and filter using SMARTS substructure patterns.
How to use
- Enter SMILES strings in the text box (one per line).
- Click Start to display the structures and calculated properties.
- Use Sort by to reorder by properties.
- Use SMARTS to filter molecules containing a specific substructure.
Example SMILES
| SMILES | Structure | Name |
|---|---|---|
| C(C(=O)O)C1=CC=CC=C1 |  |
Phenylalanine |
| CC(=O)Oc1ccccc1C(=O)O |  |
Aspirin |
| c1ccccc1O |  |
Phenol |
Common SMARTS Patterns for Functional Groups
| SMARTS | Functional Group | Example |
|---|---|---|
| c1ccccc1 | Benzene ring | Benzene |
| C=C | Alkene | Ethene |
| C#C | Alkyne | Ethyne |
| [OX2H] | Hydroxyl group (alcohol) | Ethanol |
| O=C(O) | Carboxylic acid | Acetic acid |
| C(=O)O | Ester | Methyl acetate |
| C(=O)N | Amide | Acetamide |
| C(=O)[OX2H0][CX4] | Acid anhydride | Acetic anhydride |
| [NX3;H2,H1,H0;!$(NC=O)] | Amine (primary/secondary/tertiary) | Aniline |
| C#N | Nitrile | Acetonitrile |
| N=O | Nitroso group | Nitrosobenzene |
| [NX3](=O)=O | Nitro group | Nitrobenzene |
| S | Sulfur atom (any) | Thiophenol |
| S(=O)(=O)[O-] | Sulfonate | Methylsulfonate |
| S(=O)(=O)N | Sulfonamide | Sulfanilamide |
| P(=O)(O)(O) | Phosphate | Phosphoric acid |
| OP(=O)(O)O | Organophosphate | Parathion |
| n1ccccc1 | Pyridine ring | Pyridine |
| o1cccc1 | Furan ring | Furan |
| s1cccc1 | Thiophene ring | Thiophene |
Tip: You can combine SMARTS with logical operators, e.g. c1ccccc1O (phenol),
or [$(O=C),$(O=P)] (carbonyl or phosphoryl groups).
Note: SMARTS is a powerful pattern language for matching substructures. For more examples, see the SMARTS documentation.