cactus.nci.nih.gov - Generate SDF File

Q

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

✍: Guest

A

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.

 

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2020-04-16, 353👍, 0💬