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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2023-01-22, 2865🔥, 0💬

Molecule FYI-1002029
Molecule Summary: ID: FYI-1002029 Names: InChIKey: FPJCOLPRFZWPHM-UHFFFAOYSA-N SMILES: COc2cc(CC(C)C(C)C(=O)c1ccc(O)c (OC)c1)ccc2OReceived at FYIcenter.com on: 2023-01-19 2023-01-20, 4807🔥, 0💬

Molecule FYI-1002030
Molecule Summary: ID: FYI-1002030 Names: METHANE; InChIKey: VNWKTOKETHGBQD-UHFFFAOYSA-N SMILES: C Received at FYIcenter.com on: 2023-01-19 2023-01-20, 4600🔥, 0💬

Molecule FYI-1002021
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, 3536🔥, 0💬

Molecule FYI-1002023
Molecule Summary: ID: FYI-1002023 Names: InChIKey: FSKZJSCMTMYMPQ-UHFFFAOYSA-N SMILES: O=C(O)c2ccc(CNC(=O)OCc1ccccc1) cn2Received at FYIcenter.com on: 2023-01-18 2023-01-18, 3288🔥, 0💬

Molecule FYI-1002020
Molecule Summary: ID: FYI-1002020 Names: InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N SMILES: NC(=O)c5ccc[n+]([C@@H]4O[C@H]( COP(=O)([O-])OP(=O)(O)OC[C@H]3 O[C@@H](n2cnc1c(N)ncnc12)[C@H] (O)[C@@H]3O)[C@@H](O)[C@H]4O)c 5Received at FYIcenter.com on: 2023-01-18 2023-01-18, 3282🔥, 0💬

Molecule FYI-1002022
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, 3275🔥, 0💬

SMILES (Simplified Molecular Input Line Entry Specification)
What Is SMILES? 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 1... 2023-01-22, 2866🔥, 0💬

InChI and InChIKey
What are InChI and InChIKey? InChI, short for International Chemical Identifier, is a textual identifier for molecules developed by the International Union of Pure and Applied Chemistry (IUPAC) and National Institute of Standards and Technology (NIST). Examples of InChI presentation of molecules: As... 2023-01-22, 2122🔥, 0💬

SDF (Structural Data File)
What Is SDF? SDF (Structural Data File), also call Mol file, or Molfile, is a text file to represent one or multiple molecule Structures and their associated properties. SDF was developed and published by Molecular Design Limited (MDL) and became the the most widely used standard for importing and e... 2023-01-22, 1867🔥, 0💬

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