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
C(N(Cc1ccccn1)C(c2ccccc2)c3ccccn3)c4ccccn4
CC(=O)c1ccccn1
CC(N(Cc1ccc2ccccc2n1)Cc3cc4ccccc4cn3)c5ccccn5
CC(N(Cc1ccccn1)Cc2ccccn2)c3ccccn3
CC(N)c1ccccn1
Cc1ccc2ccccc2n1
NC(c1ccccc1)c2ccccn2
O=C(c1ccccc1)c2ccccn2
BrCc1ccc2ccccc2n1