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
N1=C=Nc2ccccc2c3ccccc13
N1=C=Nc2ccccc2c3ccccc3N=C=Nc4ccccc4c5ccccc15
N1=c2n(c3=Nc4ccccc4c5ccccc5n23)c6ccccc6c7ccccc17
S=C1NC2CCCCC2C3CCCCC3NC(=S)NC4CCCCC4C5CCCCC5N1
S=C=Nc1ccccc1c2ccccc2N=C=S
No SMILES