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
Cc1cc2c(C#N)c3[nH]c4ccccc4n3c(=O)c2c(C)n1
Cc1cc2c(C#N)c3ccccn3c(=O)c2c(C)n1
Cc1cc2c(C#N)c3n(C)c4ccccc4n3c(=O)c2c(C)n1
Cn1c2ccccc2n3c(=O)c4cccnc4c(C#N)c13
Cn1c2ccccc2n3c(=O)c4cnccc4c(C#N)c13
O=c1c2cccnc2c(C#N)c3ccccn13
O=c1c2cccnc2c(C#N)c3sc4ccccc4n13
O=c1c2cnccc2c(C#N)c3sc4ccccc4n13
C=C1N2C(=C(C#N)c3ncccc13)C=Cc4ccccc24