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SMILES (Simplified Molecular Input Line Entry Specification)
What Is SMILES?
✍: FYIcenter.com
SMILES (Simplified Molecular Input Line Entry Specification)
is a line notation for describing the structure of a molecule using ASCII strings.
The original SMILES specification was initiated by David Weininger at the USEPA Mid-Continent Ecology Division Laboratory in Duluth in the 1980s.
It was later modified and extended by Daylight Chemical Information Systems.
Examples of SMILES presentation of molecules:
Aspirin: O=C(C)Oc1ccccc1C(=O)O Nitrobenzene: c1c(N(=O)=O)cccc1 Nicotine: CN1CCC[C@H]1c2cccnc2 Thiamine: OCCc1c(C)[n+](cs1)Cc2cnc(C)nc2N
For more information, see "SMILES - A Simplified Chemical Language" at daylight.com.
You can use our "JSME SMILES to SDF/Mol Online Converter" to convert any given SMILES presentations into molecule structures.
⇑ Molecule Presentation and Identification
⇑⇑ Molecule FAQ
2023-01-22, 817🔥, 0💬
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