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
Cc1cn(CC(=O)NCCN2C(=O)C3C4CCC(C4)C3C2=O)c(=O)[nH]c1=O
Nc1ncnc2n(CC(=O)NCCN3C(=O)C4C5CCC(C5)C4C3=O)cnc12
O=C1OC(=O)C2C3CC(C=C3)C21
COC(=O)C(*)N1C(=O)C2C3CC(C=C3)C2C1=OC1=O
CC1(C)SC2C(NC(=O)CN3C(=O)C4C5CC(C=C5)C4C3=O)C(=O)C2C1C(=O)O