From: An algorithm to classify homologous series within compound datasets
Repeating unit pseudo-SMILES | Repeating unit chemical name | SMARTS (OngLai input) |
---|---|---|
CH2 | Alkyl | [#6&H2] |
CH2CH2O | Ethoxy | [#8]-[#6&H2]-[#6&H2] |
CH2CH2CH2O | Propoxy | [#8]-[#6&H2]-[#6&H2]-[#6&H2] |
CF2 | Perfluoroalkyl | [#6](-[#9])(-[#9]) |
CF2O | Perfluorinated methyl ether | [#8]-[#6](-[#9])(-[#9]) |
CF2CF2O | Perfluorinated ethyl ether | [#8]-[#6](-[#9])(-[#9])-[#6](-[#9])(-[#9]) |
CH2C(CH3) = CCH2 | Isoprene | [#6&H2]-[#6](-[#6&H3]) = [#6]-[#6&H2] |