smiles-to-structure

SMILES to Structure

SMILES is a language for representing chemical structures as linear strings of characters. As these strings encode the structures of molecules, they are often used as a compact way to represent molecules in databases and when communicating information about molecules in text.

This tool allows you to convert SMILES to MOL and InChI formats. It is based on the RDKit cheminformatics library and runs in the browser with WebAssembly.

Demo

SMILESThe SMILES string of the molecule to be rendered.

Structure

The structure of the molecule.

MOL

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
M  END
1

2
     RDKit          2D
3

4
  5  4  0  0  0  0  0  0  0  0999 V2000
5
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
6
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
7
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
8
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
9
    2.5981   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10
  1  2  1  0
11
  2  3  1  0
12
  3  4  2  0
13
  3  5  1  0
14
M  END
15

The MOL string of the molecule.

InChIThe InChI string of the molecule.

SMILES to Structure

Demo

See also