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 SDF format from a SMILES string, FYIcenter.com has designed this online tool. All you need to do is to enter the SMILES string in the form below, and click the "Go" button. The molecule structure will be generated in the result area.
✍: FYIcenter.com
A
SDF/Mol file generated by FYIcenter.com:
Spcified SMILES: Valid ✔
Molecule Structure SDF File:
FYI-1000041
FYIcenter.com
18 18 0 0 0 0 0 0 0 0999 V2000
0.0335 -1.4421 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2321 -0.7501 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2657 0.6920 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0335 1.4421 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 0.7501 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 -0.6920 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0335 -1.4421 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0574 -2.4695 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2321 -0.7501 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1100 -1.2844 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1673 1.1851 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2657 0.6920 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0335 1.4421 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0574 2.4695 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1100 1.2844 -0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 0.7501 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1673 -1.1851 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2657 -0.6920 -1.3450 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 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
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
M END
$$$$
Molecule Structure Displayed in 2D:
⇒ cactus.nci.nih.gov/translate - Convert to/from SDF
2020-04-21, 416👍, 0💬
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