ECHET96 Search CD[Article]

Molecules Acquired...

These molecules were captured from the images and molecular files supplied with this paper. The Daylight toolkit was used for the storage and analysis, I would like to thank Daylight Chemical Information Systems, Inc. for the use of their software during my thesis. Most of the molecules in the conference were in a 2-dimensional format in the form of gifs, thus the best molecular format was the SMILES.

The 3-dimensional models of the SMILES were created using RUBICON and TDT2MOL from Daylight Chemical Information Systems, Inc. Stereo-chemistry was completely ignored. RUBICON did not parse molecules with R groups (* atom in SMILES) unless the R group was subsituted with 21F and a minor hack in TDT2MOL to recognise the fluorines.

Chris Leach 15 Jan 1997

MDL MOLfileSmiles
CCOC(=O)c1[nH]cc2c1n(c3ccccc23)S(=O)(=O)c4ccccc4
CCOC(=O)c1cc2c([nH]1)n(c3ccccc23)S(=O)(=O)c4ccccc4
Cn1cc(N(=O)=O)c2ccccc12
O=N(=O)c1cc2ccccc2n1S(=O)(=O)c3ccccc3
O=N(=O)c1cn(Cc2ccccc2)c3ccccc13
*c1cn(c2ccccc12)S(=O)(=O)c3ccccc3ccc3
CCOC(=O)C(=O)c1c(C)c2ccccc2n1S(=O)(=O)c3ccccc3