1.4 Examples of Name Style Differences

Some of the concepts explained in the previous section are probably best clarrified through some real examples.

Example OpenEye vs. IUPAC vs. Systematic Differences

The SMILES string ``O'' is called ``water'' by the OpenEye name style, but ``oxidane'' by the IUPAC and Systematic name styles.

The SMILES ``C#C'' is called ``acetylene'' by the OpenEye and IUPAC name styles, but ``ethyne'' by the Systematic name style.

The SMILES prefix ``*Nc1ccccc1'' is called ``anilino'' by OpenEye and IUPAC, but ``phenylamino'' by systematic.

The SMILES prefix ``*O[N+]#[C-]'' is called ``fulminato'' by OpenEye, but ``isocyanooxy'' by IUPAC and Systematic.

The SMILES prefix ``*C(=O)C'' is called ``acetyl'' in OpenEye and IUPAC, but ``ethanoyl'' in Systematic.

The SMILES string ``CC(=O)C'' is called ``acetone'' in OpenEye, but ``propan-2-one'' in IUPAC and Systematic.

The SMILES string ``C12C3C4C1C5C4C3C25'' is called ``cubane'' in OpenEye, but is currently named ``BLAH'' in IUPAC and Systematic as we currently fail to name it as the preferred IUPAC2005 PIN: ``pentacyclo[4.2.0.0^{2,5}.0^{3,8}.0^{4,7}]octane''.

The SMILES string ``C(=O)O'' is called ``formic acid'' in OpenEye/IUPAC, but ``methanoic acid'' in Systematic.

Example OpenEye/IUPAC vs. CAS Differences

The SMILES string ``c1ccccc1CCCCCCC'' is named as ``1-phenylheptane'' by OpenEye and IUPAC, but as ``heptylbenzene'' by CAS.

The SMILES prefix ``*[BH2]'' is called ``boranyl'' by OpenEye and IUPAC, but as ``boryl'' by CAS.

Example OpenEye/IUPAC vs. Traditional Differences

The SMILES prefix ``*S'' is called ``sulfanyl'' by OpenEye and IUPAC, but as ``mercapto'' by Traditional.

The SMILES string ``CCCCCCCCC(=O)O'' is called ``nonanoic acid'' by OpenEye and IUPAC, but as ``pelargonic acid'' by Traditional.

				Lexichem Chemical Name to Structure and Structure to Name Conversion