What is SDF generator service provided by cactus.nci.nih.gov?

The SDF generator service provided by cactus.nci.nih.gov allows you to generate the SDF (Structure Data File) from any given molecule in SMILES (Simplified Molecular-Input Line-Entry System) string.

To use the SDF generator service, you need to specify the molecule's SMILES string in the a special URL in the following format:

http://cactus.nci.nih.gov/chemical/structure/<SMILES>/file?format=mol

For example, enter the following URL in a Web browser, you will get the generated SDF in the browser window.

https://cactus.nci.nih.gov/chemical/structure/CCC(C)CC/file?format=mol

C6H14
APtclcactv04162009153D 0   0.00000     0.00000
 
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.4953    0.0732   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    0.7053    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0051   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4580    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    0.7053    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    0.0732   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3853    0.5793    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -0.9829   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494    0.1728   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    0.6057    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    1.7614    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0177   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4807    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -1.9641   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -1.9641   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    0.6057    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    1.7614    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853    0.5793    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494    0.1728   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -0.9829   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
M  END
$$$$

For more information, visit https://cactus.nci.nih.gov.

⇒ Introduction to SDF/Mol V3000 File Format

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

⇑ Online Tools for SDF/Mol File

⇑⇑ SDF/Mol File FAQ