SDF Generator from SMILES

Q

How to generate the molecule structure in SDF format from a SMILES string?

To help you to generate the molecule structure in 2D or 3D SDF format from a SMILES string, FYIcenter.com provides this SDF/Mol Generator 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

SDF/Mol file generated 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
$$$$

⇒ cactus.nci.nih.gov/translate - Convert to/from SDF

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⇑ Online Tools for SDF/Mol File

⇑⇑ SDF/Mol File FAQ

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