SMILES 2D Molecular Structure macro

The simplified molecular-input line-entry system (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings.

The SMILES macro renders strings in SMILES format into two-dimensional drawings of the molecules.

How to use

In the Confluence editor, type /smiles and select SMILES 2D Molecular Structure.

The macro properties panel will appear.

Add your SMILES Text and width and height:

Save the Confluence page and the 2D Molecular Structure will be rendered.

Examples of SMILES notation and the macro output

Some examples of the SMILES 2D Molecular Structure macro:

Phenol

SMILES text:

CODE

C1=CC=C(C=C1)O

Macro output:

Reaction SMILES • Example 1

SMILES text:

CODE

C=CCBr.[Na+].[I-]>CC(=O)C>C=CCI.[Na+].[Br-]  __{'textBelowArrow': '90%'}__

Macro output:

Reaction SMILES • Example 2

SMILES text:

CODE

CC(=O)O.OCC>[H+].[Cl-].OCC>CC(=O)OCC

Macro output:

Aspirin

SMILES text:

CODE

CC(=O)OC1=CC=CC=C1C(=O)O

Macro output:

Codeine

SMILES text:

CODE

CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O

Macro output:

Glucose

SMILES text:

CODE

OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)1

Macro output:

Beta-carotene

SMILES text:

CODE

CC1CCC/C(C)=C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)/CCCC2(C)C

Macro output:

Melatonin

SMILES text:

CODE

CC(=O)NCCC1=CNc2c1cc(OC)cc2CC(=O)NCCc1c[nH]c2ccc(OC)cc12

Macro output: