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
CCCCCC1CC(=O)CC2(CCCC3(OCCO3)C2CCCC)N1C(=O)OC(C)(C)C
CCCCCC1CCCC2(CCCC(=O)C2CCCC)C1C(=O)OC(C)(C)C
CCCCCC1CCCC2(CCCC(=O)C2CCCC)N1
COc1ccncc1
CCCCCC1C=C(OC)C=C(*)N1C(=O)OC(C)(C)C(C)C
CCCCCC1CC(=O)C=C(*)N1C(=O)OC(C)(C)C(C)C
OC1CCCC2(CCCC(*)N2)C1*21F]21F]
CCCCCC1CC(=O)C2C(CCC)C3C2(CCCC43OCCO4)N1C(=O)OC(C)(C)C