What Is SDF/Mol File Format

Q

What Is SDF/Mol file format?

✍: Guest

A

SDF (Structural Data File), also call Mol file, is a text file to represent one or multiple molecule Structures and their associated properties.

SDF was developed and published by Molecular Design Limited (MDL) and became the the most widely used standard for importing and exporting information on molecules.

Here is an example of SDF file, Molecule-FYI-001.sdf, of a single molecule:

FYI-001
FYICenter.com
123456789012345678901234567890123456789012345678901234567890
 13 14  0  0  0  0  0  0  0  0  0     0
    0.8400   -0.1600    0.0000 N   0  0     0  0  0  0  0  0
    1.4800    0.4300    0.0000 N   0  0     0  0  0  0  0  0
    0.0900    0.2700    0.0000 N   0  0     0  0  0  0  0  0
    1.1100    1.2100    0.0000 C   0  0     0  0  0  0  0  0
    0.2700    1.1200    0.0000 C   0  0     0  0  0  0  0  0
    0.8400   -1.0300    0.0000 C   0  0     0  0  0  0  0  0
    1.5300    1.9900    0.0000 C   0  0     0  0  0  0  0  0
    1.0700    2.7400    0.0000 Cl  0  0     0  0  0  0  0  0
    1.5900   -1.4600    0.0000 C   0  0     0  0  0  0  0  0
    0.0800   -1.4600    0.0000 C   0  0     0  0  0  0  0  0
    1.5900   -2.3300    0.0000 C   0  0     0  0  0  0  0  0
    0.0700   -2.3200    0.0000 C   0  0     0  0  0  0  0  0
    0.8400   -2.7600    0.0000 C   0  0     0  0  0  0  0  0
  2  1  1  0  2  0  0
  3  1  1  0  2  0  0
  4  2  2  0  2  0  0
  5  3  2  0  2  0  0
  6  1  1  0  2  0  0
  7  4  1  0  2  0  0
  8  7  1  0  2  0  0
  9  6  1  0  1  0  0
 10  6  2  0  1  0  0
 11  9  2  0  1  0  0
 12 10  1  0  1  0  0
 13 12  2  0  1  0  0
  4  5  1  0  2  0  0
 13 11  1  0  1  0  0
M  END
>  <Comment>
This is a SDF example.

$$$$

 

SDF File Format Specification

Introduction to SDF/Mol File Format

Introduction to SDF/Mol File Format

⇑⇑ SDF/Mol File FAQ

2020-04-16, 318👍, 0💬