SMILES to 2D or 3D SDF/Mol Converter

Q

How to convert SMILES to SDF/Mol file and view the molecule 2D or 3D structure?

To help you converting SMILES to SDF/Mol file and view the 2D or 3D molecule structure, FYIcenter.com provides this SMILES to SDF/Mol Online Converter tool. All you need to do is to:

Enter a SMILES string and click the "Submit" button.
Modify the molecule in the editor and click the "Update" button.
View the 2D or 3D structure and click the "Download" button to get SDF file.

✍: FYIcenter.com

A

Molecule properties and structures prepared by FYIcenter.com:

Molecule ID: FYI-1002017 Edit

Molecule Names: BENZENE;

Molecule Structure InChIKey: UHOVQNZJYSORNB-UHFFFAOYSA-N

Molecule Structure SMILES String: c1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1002017
FYIcenter.com

  6  6  0  0  0  0  0  0  0  0999 V2000
   -0.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0000    0.0000 C   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  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002017-3D
FYIcenter.com

 12 12  0     0  0  0  0  0  0999 V2000
   -1.2131   -0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    0.7064    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104    1.3948   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577   -1.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    1.2564    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -2.4809   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    2.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394   -1.2563    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577    1.2245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
$$$$

Third party libraries used in this tool: "JSME Molecule Editor" by Peter Ertl and Bruno Bienfait, "3Dmol.js" by University of Pittsburgh, and "Open Babel: The Open Source Chemistry Toolbox" by Open Babel Developers.

⇒ JSME Tutorials

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