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)C(Cc1ccc2OCOc2c1)NC(=O)C3CCN(CC3)C(=O)CCC4CCNCC4
NC(CC(=O)O)c1cnc2ccccc2c1
O=CC1CCCCNC1
O=CC1CCCNC1
O=CC1CCNC1
O=CC1CCNCC1
OC(=O)CC(NC(=O)Cc1ccccc1)c2cnc3ccccc3c2
*CC1CCNCC1NCC1