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
CC1=CC(C)(C)C=C1
CC1=CC(C)(C)N=[N+]1Nc2ccccc2
CC1=CC(C)(C)[N+](=N1)Nc2ccccc2
CN(C)N1C(C)(C)C1(C)C
NN1C(=O)c2ccccc2C1=O
O=C1N(N2C(N=Nc3ccccc3)C2c4ccccc4)C(=O)c5ccccc15
O=C1N(N2C3CCCCC32N=Nc4ccccc4)C(=O)c5ccccc15
C1Cc2nn(nc2C1)c3ccccc3