SMILES (Simplified Molecular Input Line Entry Specification)

Q

What Is SMILES?

✍: FYIcenter.com

A

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.

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Molecule Summary: ID: FYI-1002021 Names: InChIKey: FQMIAEWUVYWVNB-UHFFFAOYSA-N SMILES: C=CC(=O)OCCC(C)OC(=O)C=C Received at FYIcenter.com on: 2023-01-18 2023-01-18, 2681🔥, 0💬

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Molecule Summary: ID: FYI-1002022 Names: InChIKey: TUZNCNKIMLFQLX-UHFFFAOYSA-N SMILES: COC(=O)c1coc(=O)c2cc(OC)c(OC)c c12Received at FYIcenter.com on: 2023-01-18 2023-01-18, 2510🔥, 0💬

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