theory on SMILES
Molecule structures can be constructed in ChemSketch and then the SMILES notation can be generated. The following is the application of SMILES on some molecules:
| SMILES | Name | SMILES | Name |
|---|---|---|---|
| CC | ethane | [OH3+] | hydronium ion |
| O=C=O | carbon dioxide | [2H]O[2H] | deuterium oxide |
| C#N | hydrogen cyanide | [235U] | uranium-235 |
| CCN(CC)CC | triethylamine | F/C=C/F | E-difluoroethene |
| CC(=O)O | acetic acid | F/C=C\F | Z-difluoroethene |
| C1CCCCC1 | cyclohexane | N[C@@H](C)C(=O)O | L-alanine |
| c1ccccc1 | benzene | N[C@H](C)C(=O)O | D-alanine |
| Reaction SMILES | Name |
|---|---|
| [I-].[Na+].C=CCBr>>[Na+].[Br-].C=CCI | displacement reaction |
| (C(=O)O).(OCC)>>(C(=O)OCC).(O) | intermolecular esterification |



No comments:
Post a Comment